USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 252 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+ -174:sc= -0.44 (180deg=-0.637!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -1.17 K(o=-1.2,f=-6.2!) 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= 0.0177 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -131:sc= -0.175 (180deg=-2.94!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0.815 (180deg=0.793) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.509 3.958 1.796 1.00 0.00 N ATOM 2 CA TYR A 1 -10.738 2.992 0.723 1.00 0.00 C ATOM 3 C TYR A 1 -9.428 2.788 0.003 1.00 0.00 C ATOM 4 O TYR A 1 -9.238 1.846 -0.784 1.00 0.00 O ATOM 5 CB TYR A 1 -11.787 3.522 -0.268 1.00 0.00 C ATOM 6 CG TYR A 1 -13.102 3.941 0.356 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.286 5.241 0.810 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.157 3.051 0.486 1.00 0.00 C ATOM 9 CE1 TYR A 1 -14.472 5.638 1.373 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.355 3.444 1.047 1.00 0.00 C ATOM 11 CZ TYR A 1 -15.503 4.742 1.490 1.00 0.00 C ATOM 12 OH TYR A 1 -16.684 5.142 2.050 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.369 4.044 2.375 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.721 3.634 2.392 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.275 4.884 1.385 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.107 2.055 1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.365 4.376 -0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.985 2.750 -1.012 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.479 5.953 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.039 2.034 0.143 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -14.593 6.653 1.723 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.170 2.741 1.138 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.313 4.390 2.059 1.00 0.00 H new ATOM 22 N CYS A 2 -8.531 3.670 0.310 1.00 0.00 N ATOM 23 CA CYS A 2 -7.226 3.689 -0.254 1.00 0.00 C ATOM 24 C CYS A 2 -6.197 4.044 0.765 1.00 0.00 C ATOM 25 O CYS A 2 -6.453 4.787 1.715 1.00 0.00 O ATOM 26 CB CYS A 2 -7.140 4.620 -1.459 1.00 0.00 C ATOM 27 SG CYS A 2 -7.764 3.877 -2.989 1.00 0.00 S ATOM 0 H CYS A 2 -8.696 4.419 0.982 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.019 2.678 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.705 5.528 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.102 4.917 -1.606 1.00 0.00 H new ATOM 32 N GLN A 3 -5.038 3.534 0.559 1.00 0.00 N ATOM 33 CA GLN A 3 -3.946 3.754 1.434 1.00 0.00 C ATOM 34 C GLN A 3 -3.255 5.030 1.016 1.00 0.00 C ATOM 35 O GLN A 3 -2.736 5.123 -0.099 1.00 0.00 O ATOM 36 CB GLN A 3 -2.966 2.562 1.359 1.00 0.00 C ATOM 37 CG GLN A 3 -3.403 1.254 2.065 1.00 0.00 C ATOM 38 CD GLN A 3 -4.774 0.733 1.675 1.00 0.00 C ATOM 39 OE1 GLN A 3 -4.919 -0.009 0.724 1.00 0.00 O ATOM 40 NE2 GLN A 3 -5.778 1.090 2.439 1.00 0.00 N ATOM 0 H GLN A 3 -4.817 2.939 -0.240 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.296 3.843 2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.785 2.337 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.014 2.877 1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.665 0.481 1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.388 1.420 3.142 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.620 1.715 3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.717 0.743 2.243 1.00 0.00 H new ATOM 49 N LYS A 4 -3.358 6.039 1.848 1.00 0.00 N ATOM 50 CA LYS A 4 -2.674 7.286 1.598 1.00 0.00 C ATOM 51 C LYS A 4 -1.433 7.304 2.416 1.00 0.00 C ATOM 52 O LYS A 4 -1.486 7.453 3.634 1.00 0.00 O ATOM 53 CB LYS A 4 -3.556 8.467 1.942 1.00 0.00 C ATOM 54 CG LYS A 4 -4.767 8.601 1.046 1.00 0.00 C ATOM 55 CD LYS A 4 -5.548 9.854 1.371 1.00 0.00 C ATOM 56 CE LYS A 4 -6.171 9.796 2.761 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.916 11.027 3.090 1.00 0.00 N ATOM 0 H LYS A 4 -3.910 6.021 2.706 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.427 7.365 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.888 8.372 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.965 9.381 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.451 8.626 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.409 7.728 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.888 10.719 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.333 9.995 0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.843 8.940 2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.387 9.639 3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.322 10.943 4.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.271 11.842 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.681 11.165 2.399 1.00 0.00 H new ATOM 71 N TRP A 5 -0.330 7.235 1.732 1.00 0.00 N ATOM 72 CA TRP A 5 0.981 7.001 2.326 1.00 0.00 C ATOM 73 C TRP A 5 0.859 5.810 3.312 1.00 0.00 C ATOM 74 O TRP A 5 0.169 4.832 3.002 1.00 0.00 O ATOM 75 CB TRP A 5 1.536 8.267 3.001 1.00 0.00 C ATOM 76 CG TRP A 5 3.055 8.366 2.923 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.993 7.463 3.379 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.806 9.447 2.353 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.255 7.922 3.108 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.170 9.131 2.491 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.456 10.648 1.738 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.179 9.972 2.039 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.459 11.484 1.292 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.806 11.141 1.444 1.00 0.00 C ATOM 0 H TRP A 5 -0.301 7.341 0.718 1.00 0.00 H new ATOM 0 HA TRP A 5 1.701 6.749 1.547 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.095 9.146 2.530 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.230 8.278 4.047 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.766 6.532 3.876 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.122 7.434 3.333 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.418 10.919 1.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.220 9.710 2.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.199 12.419 0.818 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.567 11.816 1.082 1.00 0.00 H new ATOM 95 N MET A 6 1.492 5.907 4.474 1.00 0.00 N ATOM 96 CA MET A 6 1.495 4.825 5.463 1.00 0.00 C ATOM 97 C MET A 6 0.104 4.497 6.012 1.00 0.00 C ATOM 98 O MET A 6 -0.451 5.212 6.856 1.00 0.00 O ATOM 99 CB MET A 6 2.512 5.099 6.589 1.00 0.00 C ATOM 100 CG MET A 6 2.289 6.389 7.366 1.00 0.00 C ATOM 101 SD MET A 6 3.588 6.701 8.575 1.00 0.00 S ATOM 102 CE MET A 6 2.984 8.223 9.294 1.00 0.00 C ATOM 0 H MET A 6 2.017 6.733 4.761 1.00 0.00 H new ATOM 0 HA MET A 6 1.816 3.928 4.933 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.488 4.264 7.289 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.512 5.123 6.155 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.238 7.225 6.669 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.327 6.340 7.876 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.674 8.559 10.068 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.907 8.986 8.519 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.001 8.053 9.734 1.00 0.00 H new ATOM 112 N TRP A 7 -0.421 3.396 5.514 1.00 0.00 N ATOM 113 CA TRP A 7 -1.715 2.810 5.889 1.00 0.00 C ATOM 114 C TRP A 7 -1.569 1.312 5.819 1.00 0.00 C ATOM 115 O TRP A 7 -0.615 0.826 5.226 1.00 0.00 O ATOM 116 CB TRP A 7 -2.835 3.220 4.915 1.00 0.00 C ATOM 117 CG TRP A 7 -3.538 4.515 5.187 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.992 5.708 5.485 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.945 4.734 5.134 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.965 6.654 5.651 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.171 6.085 5.436 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.036 3.914 4.868 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.432 6.635 5.478 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.298 4.462 4.908 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.479 5.814 5.211 1.00 0.00 C ATOM 0 H TRP A 7 0.059 2.849 4.799 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.982 3.161 6.886 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.410 3.270 3.913 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.582 2.426 4.905 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.932 5.893 5.580 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.806 7.631 5.897 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.896 2.869 4.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.582 7.678 5.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.157 3.841 4.703 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.481 6.217 5.233 1.00 0.00 H new ATOM 136 N THR A 8 -2.485 0.587 6.375 1.00 0.00 N ATOM 137 CA THR A 8 -2.398 -0.839 6.373 1.00 0.00 C ATOM 138 C THR A 8 -3.105 -1.437 5.145 1.00 0.00 C ATOM 139 O THR A 8 -4.088 -0.868 4.639 1.00 0.00 O ATOM 140 CB THR A 8 -2.995 -1.387 7.672 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.300 -0.822 7.880 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.107 -1.048 8.851 1.00 0.00 C ATOM 0 H THR A 8 -3.311 0.963 6.841 1.00 0.00 H new ATOM 0 HA THR A 8 -1.349 -1.129 6.314 1.00 0.00 H new ATOM 0 HB THR A 8 -3.071 -2.471 7.589 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.681 -1.175 8.711 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.548 -1.446 9.765 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.121 -1.488 8.702 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.012 0.035 8.935 1.00 0.00 H new ATOM 150 N CYS A 9 -2.615 -2.555 4.675 1.00 0.00 N ATOM 151 CA CYS A 9 -3.181 -3.222 3.517 1.00 0.00 C ATOM 152 C CYS A 9 -3.875 -4.505 3.937 1.00 0.00 C ATOM 153 O CYS A 9 -3.703 -4.963 5.074 1.00 0.00 O ATOM 154 CB CYS A 9 -2.088 -3.490 2.475 1.00 0.00 C ATOM 155 SG CYS A 9 -0.525 -4.142 3.174 1.00 0.00 S ATOM 0 H CYS A 9 -1.811 -3.034 5.081 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.928 -2.573 3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.468 -4.200 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.875 -2.563 1.942 1.00 0.00 H new ATOM 160 N ASP A 10 -4.676 -5.066 3.057 1.00 0.00 N ATOM 161 CA ASP A 10 -5.424 -6.277 3.366 1.00 0.00 C ATOM 162 C ASP A 10 -5.272 -7.266 2.246 1.00 0.00 C ATOM 163 O ASP A 10 -4.510 -7.026 1.315 1.00 0.00 O ATOM 164 CB ASP A 10 -6.919 -5.984 3.602 1.00 0.00 C ATOM 165 CG ASP A 10 -7.198 -5.216 4.869 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.368 -5.845 5.918 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.277 -3.964 4.841 1.00 0.00 O ATOM 0 H ASP A 10 -4.830 -4.705 2.116 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.017 -6.693 4.288 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.307 -5.420 2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.464 -6.928 3.633 1.00 0.00 H new ATOM 172 N SER A 11 -6.010 -8.358 2.326 1.00 0.00 N ATOM 173 CA SER A 11 -5.961 -9.410 1.338 1.00 0.00 C ATOM 174 C SER A 11 -6.418 -8.895 -0.032 1.00 0.00 C ATOM 175 O SER A 11 -5.765 -9.136 -1.050 1.00 0.00 O ATOM 176 CB SER A 11 -6.848 -10.551 1.808 1.00 0.00 C ATOM 177 OG SER A 11 -6.522 -10.886 3.153 1.00 0.00 O ATOM 0 H SER A 11 -6.665 -8.537 3.087 1.00 0.00 H new ATOM 0 HA SER A 11 -4.935 -9.761 1.226 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.897 -10.262 1.738 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.713 -11.419 1.163 1.00 0.00 H new ATOM 0 HG SER A 11 -7.096 -11.621 3.455 1.00 0.00 H new ATOM 183 N GLU A 12 -7.524 -8.179 -0.054 1.00 0.00 N ATOM 184 CA GLU A 12 -8.016 -7.612 -1.290 1.00 0.00 C ATOM 185 C GLU A 12 -7.865 -6.112 -1.322 1.00 0.00 C ATOM 186 O GLU A 12 -8.073 -5.482 -2.357 1.00 0.00 O ATOM 187 CB GLU A 12 -9.451 -8.015 -1.578 1.00 0.00 C ATOM 188 CG GLU A 12 -9.617 -9.494 -1.843 1.00 0.00 C ATOM 189 CD GLU A 12 -11.000 -9.843 -2.283 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.881 -10.014 -1.430 1.00 0.00 O ATOM 191 OE2 GLU A 12 -11.250 -9.936 -3.512 1.00 0.00 O ATOM 0 H GLU A 12 -8.096 -7.977 0.766 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.394 -8.027 -2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -10.077 -7.733 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.811 -7.456 -2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.906 -9.805 -2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.375 -10.052 -0.938 1.00 0.00 H new ATOM 198 N ARG A 13 -7.517 -5.526 -0.206 1.00 0.00 N ATOM 199 CA ARG A 13 -7.290 -4.113 -0.200 1.00 0.00 C ATOM 200 C ARG A 13 -5.847 -3.875 -0.492 1.00 0.00 C ATOM 201 O ARG A 13 -4.964 -4.171 0.334 1.00 0.00 O ATOM 202 CB ARG A 13 -7.694 -3.452 1.103 1.00 0.00 C ATOM 203 CG ARG A 13 -7.671 -1.927 1.046 1.00 0.00 C ATOM 204 CD ARG A 13 -8.548 -1.380 -0.085 1.00 0.00 C ATOM 205 NE ARG A 13 -9.905 -1.953 -0.088 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.936 -1.494 -0.803 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.841 -0.337 -1.448 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.082 -2.178 -0.825 1.00 0.00 N ATOM 0 H ARG A 13 -7.388 -5.996 0.690 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.919 -3.659 -0.965 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.697 -3.782 1.373 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.024 -3.788 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.015 -1.524 1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.645 -1.585 0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.617 -0.296 0.008 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.069 -1.588 -1.042 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.071 -2.767 0.504 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.978 0.205 -1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.631 0.010 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.168 -3.047 -0.297 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.872 -1.832 -1.369 1.00 0.00 H new ATOM 222 N LYS A 14 -5.616 -3.392 -1.655 1.00 0.00 N ATOM 223 CA LYS A 14 -4.303 -3.161 -2.143 1.00 0.00 C ATOM 224 C LYS A 14 -3.982 -1.713 -1.998 1.00 0.00 C ATOM 225 O LYS A 14 -4.873 -0.858 -2.141 1.00 0.00 O ATOM 226 CB LYS A 14 -4.206 -3.597 -3.593 1.00 0.00 C ATOM 227 CG LYS A 14 -4.447 -5.089 -3.801 1.00 0.00 C ATOM 228 CD LYS A 14 -4.481 -5.455 -5.273 1.00 0.00 C ATOM 229 CE LYS A 14 -5.671 -4.819 -5.974 1.00 0.00 C ATOM 230 NZ LYS A 14 -5.701 -5.124 -7.413 1.00 0.00 N ATOM 0 H LYS A 14 -6.352 -3.139 -2.314 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.582 -3.743 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.931 -3.035 -4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.218 -3.341 -3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.661 -5.657 -3.303 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.390 -5.373 -3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.558 -5.129 -5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.530 -6.539 -5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.593 -5.171 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.637 -3.738 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.529 -4.669 -7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.834 -4.765 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.761 -6.153 -7.549 1.00 0.00 H new ATOM 244 N CYS A 15 -2.745 -1.430 -1.729 1.00 0.00 N ATOM 245 CA CYS A 15 -2.315 -0.088 -1.482 1.00 0.00 C ATOM 246 C CYS A 15 -2.423 0.729 -2.761 1.00 0.00 C ATOM 247 O CYS A 15 -1.700 0.483 -3.740 1.00 0.00 O ATOM 248 CB CYS A 15 -0.895 -0.094 -0.987 1.00 0.00 C ATOM 249 SG CYS A 15 -0.511 -1.461 0.166 1.00 0.00 S ATOM 0 H CYS A 15 -2.002 -2.126 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.952 0.363 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.223 -0.156 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.691 0.854 -0.490 1.00 0.00 H new ATOM 254 N CYS A 16 -3.337 1.667 -2.750 1.00 0.00 N ATOM 255 CA CYS A 16 -3.624 2.506 -3.911 1.00 0.00 C ATOM 256 C CYS A 16 -2.425 3.364 -4.286 1.00 0.00 C ATOM 257 O CYS A 16 -1.516 3.543 -3.478 1.00 0.00 O ATOM 258 CB CYS A 16 -4.852 3.373 -3.658 1.00 0.00 C ATOM 259 SG CYS A 16 -6.389 2.431 -3.349 1.00 0.00 S ATOM 0 H CYS A 16 -3.912 1.880 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.835 1.847 -4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.657 4.018 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.006 4.024 -4.518 1.00 0.00 H new ATOM 264 N GLU A 17 -2.423 3.857 -5.534 1.00 0.00 N ATOM 265 CA GLU A 17 -1.335 4.656 -6.115 1.00 0.00 C ATOM 266 C GLU A 17 -0.107 3.751 -6.362 1.00 0.00 C ATOM 267 O GLU A 17 1.012 4.211 -6.607 1.00 0.00 O ATOM 268 CB GLU A 17 -1.004 5.901 -5.243 1.00 0.00 C ATOM 269 CG GLU A 17 -0.094 6.926 -5.914 1.00 0.00 C ATOM 270 CD GLU A 17 0.137 8.150 -5.068 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.789 8.984 -4.959 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.255 8.340 -4.539 1.00 0.00 O ATOM 0 H GLU A 17 -3.196 3.707 -6.182 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.658 5.054 -7.077 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.937 6.391 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.532 5.566 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.865 6.460 -6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.533 7.226 -6.865 1.00 0.00 H new ATOM 279 N GLY A 18 -0.355 2.448 -6.344 1.00 0.00 N ATOM 280 CA GLY A 18 0.677 1.478 -6.595 1.00 0.00 C ATOM 281 C GLY A 18 1.715 1.443 -5.505 1.00 0.00 C ATOM 282 O GLY A 18 2.917 1.461 -5.781 1.00 0.00 O ATOM 0 H GLY A 18 -1.273 2.046 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.226 0.491 -6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.161 1.705 -7.545 1.00 0.00 H new ATOM 286 N MET A 19 1.272 1.395 -4.275 1.00 0.00 N ATOM 287 CA MET A 19 2.190 1.339 -3.148 1.00 0.00 C ATOM 288 C MET A 19 2.366 -0.103 -2.767 1.00 0.00 C ATOM 289 O MET A 19 1.484 -0.921 -3.033 1.00 0.00 O ATOM 290 CB MET A 19 1.657 2.120 -1.950 1.00 0.00 C ATOM 291 CG MET A 19 1.354 3.566 -2.231 1.00 0.00 C ATOM 292 SD MET A 19 0.739 4.429 -0.784 1.00 0.00 S ATOM 293 CE MET A 19 0.350 6.003 -1.523 1.00 0.00 C ATOM 0 H MET A 19 0.284 1.393 -4.020 1.00 0.00 H new ATOM 0 HA MET A 19 3.139 1.790 -3.438 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.749 1.635 -1.591 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.388 2.065 -1.143 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.257 4.061 -2.589 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.616 3.631 -3.031 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.778 6.804 -0.920 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.766 6.045 -2.530 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.732 6.125 -1.572 1.00 0.00 H new ATOM 303 N VAL A 20 3.472 -0.429 -2.166 1.00 0.00 N ATOM 304 CA VAL A 20 3.756 -1.810 -1.826 1.00 0.00 C ATOM 305 C VAL A 20 3.148 -2.163 -0.471 1.00 0.00 C ATOM 306 O VAL A 20 3.287 -1.405 0.492 1.00 0.00 O ATOM 307 CB VAL A 20 5.283 -2.094 -1.805 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.557 -3.561 -1.522 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.932 -1.681 -3.117 1.00 0.00 C ATOM 0 H VAL A 20 4.198 0.235 -1.897 1.00 0.00 H new ATOM 0 HA VAL A 20 3.305 -2.433 -2.598 1.00 0.00 H new ATOM 0 HB VAL A 20 5.720 -1.499 -1.003 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.633 -3.735 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.137 -3.829 -0.552 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.097 -4.173 -2.298 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.001 -1.890 -3.076 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.484 -2.242 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.777 -0.614 -3.280 1.00 0.00 H new ATOM 319 N CYS A 21 2.471 -3.290 -0.414 1.00 0.00 N ATOM 320 CA CYS A 21 1.861 -3.774 0.812 1.00 0.00 C ATOM 321 C CYS A 21 2.938 -4.285 1.752 1.00 0.00 C ATOM 322 O CYS A 21 3.815 -5.068 1.353 1.00 0.00 O ATOM 323 CB CYS A 21 0.836 -4.878 0.496 1.00 0.00 C ATOM 324 SG CYS A 21 0.015 -5.663 1.938 1.00 0.00 S ATOM 0 H CYS A 21 2.326 -3.901 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 21 1.334 -2.955 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.065 -4.455 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.338 -5.657 -0.078 1.00 0.00 H new ATOM 329 N ARG A 22 2.890 -3.820 2.966 1.00 0.00 N ATOM 330 CA ARG A 22 3.836 -4.170 3.989 1.00 0.00 C ATOM 331 C ARG A 22 3.079 -3.966 5.308 1.00 0.00 C ATOM 332 O ARG A 22 1.850 -4.077 5.310 1.00 0.00 O ATOM 333 CB ARG A 22 5.053 -3.223 3.878 1.00 0.00 C ATOM 334 CG ARG A 22 6.345 -3.764 4.488 1.00 0.00 C ATOM 335 CD ARG A 22 6.872 -4.959 3.703 1.00 0.00 C ATOM 336 NE ARG A 22 7.313 -4.581 2.353 1.00 0.00 N ATOM 337 CZ ARG A 22 7.482 -5.423 1.320 1.00 0.00 C ATOM 338 NH1 ARG A 22 7.159 -6.707 1.428 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.958 -4.959 0.177 1.00 0.00 N ATOM 0 H ARG A 22 2.172 -3.168 3.282 1.00 0.00 H new ATOM 0 HA ARG A 22 4.212 -5.190 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.229 -3.003 2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.806 -2.279 4.364 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.099 -2.977 4.505 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.166 -4.057 5.523 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.705 -5.409 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.092 -5.717 3.630 1.00 0.00 H new ATOM 0 HE ARG A 22 7.508 -3.594 2.186 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.777 -7.065 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.293 -7.335 0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.193 -3.971 0.086 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.090 -5.589 -0.614 1.00 0.00 H new ATOM 353 N LEU A 23 3.771 -3.692 6.409 1.00 0.00 N ATOM 354 CA LEU A 23 3.094 -3.367 7.679 1.00 0.00 C ATOM 355 C LEU A 23 2.281 -2.105 7.460 1.00 0.00 C ATOM 356 O LEU A 23 1.176 -1.945 7.977 1.00 0.00 O ATOM 357 CB LEU A 23 4.114 -3.121 8.795 1.00 0.00 C ATOM 358 CG LEU A 23 5.025 -4.286 9.160 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.054 -3.841 10.187 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.211 -5.458 9.696 1.00 0.00 C ATOM 0 H LEU A 23 4.790 -3.686 6.458 1.00 0.00 H new ATOM 0 HA LEU A 23 2.458 -4.201 7.978 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.740 -2.278 8.503 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.571 -2.820 9.691 1.00 0.00 H new ATOM 0 HG LEU A 23 5.545 -4.616 8.261 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.701 -4.681 10.442 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.656 -3.032 9.772 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.544 -3.490 11.084 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.880 -6.280 9.951 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.665 -5.145 10.586 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.504 -5.789 8.935 1.00 0.00 H new ATOM 372 N TRP A 24 2.867 -1.229 6.699 1.00 0.00 N ATOM 373 CA TRP A 24 2.263 -0.034 6.227 1.00 0.00 C ATOM 374 C TRP A 24 2.669 0.134 4.809 1.00 0.00 C ATOM 375 O TRP A 24 3.846 -0.059 4.469 1.00 0.00 O ATOM 376 CB TRP A 24 2.707 1.206 7.014 1.00 0.00 C ATOM 377 CG TRP A 24 2.109 1.329 8.364 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.900 1.865 8.670 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.700 0.936 9.589 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.693 1.809 10.027 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.789 1.241 10.613 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.911 0.347 9.914 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.061 0.975 11.945 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.188 0.081 11.235 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.264 0.394 12.237 1.00 0.00 C ATOM 0 H TRP A 24 3.829 -1.341 6.378 1.00 0.00 H new ATOM 0 HA TRP A 24 1.183 -0.121 6.347 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.792 1.188 7.113 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.454 2.096 6.437 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.204 2.275 7.953 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.140 2.137 10.516 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.626 0.101 9.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.351 1.217 12.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.130 -0.375 11.501 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.506 0.172 13.266 1.00 0.00 H new ATOM 396 N CYS A 25 1.729 0.420 3.981 1.00 0.00 N ATOM 397 CA CYS A 25 2.013 0.735 2.620 1.00 0.00 C ATOM 398 C CYS A 25 2.603 2.103 2.639 1.00 0.00 C ATOM 399 O CYS A 25 2.122 2.946 3.368 1.00 0.00 O ATOM 400 CB CYS A 25 0.726 0.796 1.804 1.00 0.00 C ATOM 401 SG CYS A 25 -0.383 -0.626 2.012 1.00 0.00 S ATOM 0 H CYS A 25 0.739 0.443 4.225 1.00 0.00 H new ATOM 0 HA CYS A 25 2.671 -0.015 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.185 1.702 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.986 0.883 0.749 1.00 0.00 H new ATOM 406 N LYS A 26 3.665 2.310 1.952 1.00 0.00 N ATOM 407 CA LYS A 26 4.201 3.621 1.822 1.00 0.00 C ATOM 408 C LYS A 26 4.400 3.876 0.377 1.00 0.00 C ATOM 409 O LYS A 26 4.477 2.918 -0.415 1.00 0.00 O ATOM 410 CB LYS A 26 5.521 3.815 2.581 1.00 0.00 C ATOM 411 CG LYS A 26 5.441 3.607 4.092 1.00 0.00 C ATOM 412 CD LYS A 26 6.643 4.228 4.808 1.00 0.00 C ATOM 413 CE LYS A 26 7.982 3.691 4.313 1.00 0.00 C ATOM 414 NZ LYS A 26 8.177 2.255 4.612 1.00 0.00 N ATOM 0 H LYS A 26 4.188 1.582 1.465 1.00 0.00 H new ATOM 0 HA LYS A 26 3.500 4.329 2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.260 3.125 2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.887 4.823 2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.521 4.050 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.397 2.540 4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.620 5.309 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.557 4.040 5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.053 3.845 3.236 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.788 4.264 4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.103 1.948 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.139 2.106 5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.426 1.700 4.154 1.00 0.00 H new ATOM 428 N LYS A 27 4.473 5.123 0.000 1.00 0.00 N ATOM 429 CA LYS A 27 4.647 5.425 -1.376 1.00 0.00 C ATOM 430 C LYS A 27 6.090 5.226 -1.743 1.00 0.00 C ATOM 431 O LYS A 27 7.002 5.356 -0.889 1.00 0.00 O ATOM 432 CB LYS A 27 4.200 6.853 -1.736 1.00 0.00 C ATOM 433 CG LYS A 27 5.121 7.968 -1.248 1.00 0.00 C ATOM 434 CD LYS A 27 4.655 9.343 -1.727 1.00 0.00 C ATOM 435 CE LYS A 27 4.574 9.451 -3.260 1.00 0.00 C ATOM 436 NZ LYS A 27 5.886 9.254 -3.948 1.00 0.00 N ATOM 0 H LYS A 27 4.415 5.929 0.623 1.00 0.00 H new ATOM 0 HA LYS A 27 4.011 4.748 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.112 6.926 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.205 7.019 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.159 7.957 -0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.135 7.784 -1.604 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.675 9.557 -1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.339 10.104 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.865 8.710 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.178 10.431 -3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.776 9.440 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.589 9.909 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.208 8.275 -3.808 1.00 0.00 H new ATOM 450 N LYS A 28 6.308 4.878 -2.959 1.00 0.00 N ATOM 451 CA LYS A 28 7.623 4.723 -3.465 1.00 0.00 C ATOM 452 C LYS A 28 8.229 6.099 -3.646 1.00 0.00 C ATOM 453 O LYS A 28 7.578 7.010 -4.189 1.00 0.00 O ATOM 454 CB LYS A 28 7.593 3.928 -4.774 1.00 0.00 C ATOM 455 CG LYS A 28 7.079 2.500 -4.581 1.00 0.00 C ATOM 456 CD LYS A 28 6.959 1.719 -5.888 1.00 0.00 C ATOM 457 CE LYS A 28 5.895 2.303 -6.812 1.00 0.00 C ATOM 458 NZ LYS A 28 5.705 1.481 -8.022 1.00 0.00 N ATOM 0 H LYS A 28 5.571 4.691 -3.638 1.00 0.00 H new ATOM 0 HA LYS A 28 8.242 4.159 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.959 4.445 -5.495 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.596 3.895 -5.198 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.751 1.967 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.104 2.535 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.922 1.719 -6.399 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.716 0.680 -5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.950 2.381 -6.274 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.181 3.314 -7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.974 1.912 -8.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.600 1.427 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.407 0.523 -7.748 1.00 0.00 H new ATOM 472 N LEU A 29 9.405 6.275 -3.109 1.00 0.00 N ATOM 473 CA LEU A 29 10.110 7.520 -3.209 1.00 0.00 C ATOM 474 C LEU A 29 11.242 7.358 -4.171 1.00 0.00 C ATOM 475 O LEU A 29 12.161 6.549 -3.951 1.00 0.00 O ATOM 476 CB LEU A 29 10.619 8.013 -1.844 1.00 0.00 C ATOM 477 CG LEU A 29 9.548 8.390 -0.807 1.00 0.00 C ATOM 478 CD1 LEU A 29 10.196 8.885 0.474 1.00 0.00 C ATOM 479 CD2 LEU A 29 8.610 9.455 -1.361 1.00 0.00 C ATOM 0 H LEU A 29 9.903 5.554 -2.587 1.00 0.00 H new ATOM 0 HA LEU A 29 9.418 8.280 -3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.251 7.235 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.254 8.883 -2.011 1.00 0.00 H new ATOM 0 HG LEU A 29 8.966 7.496 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.422 9.147 1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.828 8.100 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.803 9.764 0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.861 9.706 -0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.182 10.347 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.115 9.075 -2.255 1.00 0.00 H new ATOM 491 N TRP A 30 11.160 8.078 -5.241 1.00 0.00 N ATOM 492 CA TRP A 30 12.141 8.000 -6.301 1.00 0.00 C ATOM 493 C TRP A 30 13.139 9.147 -6.206 1.00 0.00 C ATOM 494 O TRP A 30 13.057 9.991 -5.286 1.00 0.00 O ATOM 495 CB TRP A 30 11.434 8.019 -7.655 1.00 0.00 C ATOM 496 CG TRP A 30 10.416 6.930 -7.802 1.00 0.00 C ATOM 497 CD1 TRP A 30 9.064 7.070 -7.759 1.00 0.00 C ATOM 498 CD2 TRP A 30 10.671 5.534 -7.984 1.00 0.00 C ATOM 499 NE1 TRP A 30 8.454 5.847 -7.928 1.00 0.00 N ATOM 500 CE2 TRP A 30 9.422 4.888 -8.065 1.00 0.00 C ATOM 501 CE3 TRP A 30 11.836 4.767 -8.097 1.00 0.00 C ATOM 502 CZ2 TRP A 30 9.309 3.518 -8.253 1.00 0.00 C ATOM 503 CZ3 TRP A 30 11.718 3.405 -8.281 1.00 0.00 C ATOM 504 CH2 TRP A 30 10.463 2.795 -8.358 1.00 0.00 C ATOM 0 H TRP A 30 10.409 8.746 -5.417 1.00 0.00 H new ATOM 0 HA TRP A 30 12.695 7.067 -6.197 1.00 0.00 H new ATOM 0 HB2 TRP A 30 10.946 8.984 -7.790 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.177 7.923 -8.447 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.544 8.005 -7.613 1.00 0.00 H new ATOM 0 HE1 TRP A 30 7.448 5.683 -7.948 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.809 5.233 -8.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 8.342 3.040 -8.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 12.609 2.801 -8.367 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.404 1.727 -8.504 1.00 0.00 H new TER 515 TRP A 30