USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 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= 0.529 K(o=0.53,f=-0.53) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -0.0133 (180deg=-0.145) USER MOD Single : A 6 MET CE :methyl 169:sc= -0.0191 (180deg=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.242 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= 1.01 (180deg=0.39) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= -0.0164 (180deg=-0.221) USER MOD Single : A 19 MET CE :methyl -165:sc= -0.357 (180deg=-0.629) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0.641 (180deg=0.624) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.585 1.037 3.114 1.00 0.00 N ATOM 2 CA TYR A 1 -11.567 1.295 1.676 1.00 0.00 C ATOM 3 C TYR A 1 -10.275 0.751 1.087 1.00 0.00 C ATOM 4 O TYR A 1 -10.288 -0.172 0.265 1.00 0.00 O ATOM 5 CB TYR A 1 -11.714 2.809 1.389 1.00 0.00 C ATOM 6 CG TYR A 1 -11.942 3.168 -0.073 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.880 3.387 -0.938 1.00 0.00 C ATOM 8 CD2 TYR A 1 -13.228 3.297 -0.580 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.088 3.720 -2.258 1.00 0.00 C ATOM 10 CE2 TYR A 1 -13.444 3.629 -1.900 1.00 0.00 C ATOM 11 CZ TYR A 1 -12.370 3.838 -2.734 1.00 0.00 C ATOM 12 OH TYR A 1 -12.580 4.170 -4.050 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.467 1.407 3.522 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.528 0.012 3.284 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.772 1.507 3.561 1.00 0.00 H new ATOM 0 HA TYR A 1 -12.412 0.790 1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.547 3.196 1.976 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.815 3.318 1.737 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.869 3.294 -0.569 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.074 3.134 0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -10.247 3.887 -2.915 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -14.451 3.725 -2.278 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.543 4.212 -4.227 1.00 0.00 H new ATOM 24 N CYS A 2 -9.157 1.301 1.512 1.00 0.00 N ATOM 25 CA CYS A 2 -7.865 0.851 1.058 1.00 0.00 C ATOM 26 C CYS A 2 -6.818 1.219 2.078 1.00 0.00 C ATOM 27 O CYS A 2 -7.058 2.080 2.932 1.00 0.00 O ATOM 28 CB CYS A 2 -7.522 1.428 -0.331 1.00 0.00 C ATOM 29 SG CYS A 2 -7.577 3.258 -0.459 1.00 0.00 S ATOM 0 H CYS A 2 -9.122 2.071 2.180 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.889 -0.234 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.523 1.091 -0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.214 1.009 -1.061 1.00 0.00 H new ATOM 34 N GLN A 3 -5.694 0.576 2.012 1.00 0.00 N ATOM 35 CA GLN A 3 -4.622 0.829 2.931 1.00 0.00 C ATOM 36 C GLN A 3 -3.823 2.022 2.448 1.00 0.00 C ATOM 37 O GLN A 3 -3.454 2.098 1.279 1.00 0.00 O ATOM 38 CB GLN A 3 -3.717 -0.396 3.039 1.00 0.00 C ATOM 39 CG GLN A 3 -4.451 -1.698 3.325 1.00 0.00 C ATOM 40 CD GLN A 3 -5.241 -1.653 4.604 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.421 -1.308 4.617 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.601 -1.985 5.685 1.00 0.00 N ATOM 0 H GLN A 3 -5.491 -0.143 1.317 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.036 1.041 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.160 -0.504 2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.986 -0.224 3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.123 -1.921 2.496 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.729 -2.513 3.378 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.622 -2.266 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.078 -1.965 6.586 1.00 0.00 H new ATOM 51 N LYS A 4 -3.608 2.955 3.342 1.00 0.00 N ATOM 52 CA LYS A 4 -2.886 4.179 3.053 1.00 0.00 C ATOM 53 C LYS A 4 -1.379 3.929 3.156 1.00 0.00 C ATOM 54 O LYS A 4 -0.961 2.854 3.557 1.00 0.00 O ATOM 55 CB LYS A 4 -3.305 5.270 4.034 1.00 0.00 C ATOM 56 CG LYS A 4 -4.803 5.508 4.105 1.00 0.00 C ATOM 57 CD LYS A 4 -5.141 6.578 5.132 1.00 0.00 C ATOM 58 CE LYS A 4 -6.643 6.783 5.262 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.262 7.214 3.995 1.00 0.00 N ATOM 0 H LYS A 4 -3.933 2.889 4.307 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.122 4.505 2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.944 5.006 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.814 6.202 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.173 5.811 3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.310 4.578 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.728 6.296 6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.669 7.518 4.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.107 5.854 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.840 7.529 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.246 7.503 4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.729 8.017 3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.248 6.426 3.316 1.00 0.00 H new ATOM 73 N TRP A 5 -0.578 4.940 2.863 1.00 0.00 N ATOM 74 CA TRP A 5 0.884 4.796 2.819 1.00 0.00 C ATOM 75 C TRP A 5 1.488 4.481 4.198 1.00 0.00 C ATOM 76 O TRP A 5 2.556 3.893 4.294 1.00 0.00 O ATOM 77 CB TRP A 5 1.553 6.051 2.208 1.00 0.00 C ATOM 78 CG TRP A 5 1.373 7.318 3.009 1.00 0.00 C ATOM 79 CD1 TRP A 5 2.186 7.774 4.005 1.00 0.00 C ATOM 80 CD2 TRP A 5 0.325 8.292 2.879 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.701 8.951 4.507 1.00 0.00 N ATOM 82 CE2 TRP A 5 0.569 9.291 3.836 1.00 0.00 C ATOM 83 CE3 TRP A 5 -0.794 8.415 2.055 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -0.259 10.387 3.993 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -1.616 9.511 2.210 1.00 0.00 C ATOM 86 CH2 TRP A 5 -1.344 10.482 3.174 1.00 0.00 C ATOM 0 H TRP A 5 -0.911 5.880 2.649 1.00 0.00 H new ATOM 0 HA TRP A 5 1.090 3.942 2.174 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.620 5.858 2.095 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.150 6.210 1.208 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.082 7.278 4.348 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.122 9.488 5.265 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.012 7.665 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.053 11.141 4.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.483 9.619 1.576 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.008 11.328 3.273 1.00 0.00 H new ATOM 97 N MET A 6 0.812 4.881 5.254 1.00 0.00 N ATOM 98 CA MET A 6 1.292 4.623 6.606 1.00 0.00 C ATOM 99 C MET A 6 0.740 3.279 7.104 1.00 0.00 C ATOM 100 O MET A 6 1.084 2.773 8.182 1.00 0.00 O ATOM 101 CB MET A 6 0.889 5.780 7.537 1.00 0.00 C ATOM 102 CG MET A 6 1.438 5.643 8.936 1.00 0.00 C ATOM 103 SD MET A 6 1.154 7.085 9.984 1.00 0.00 S ATOM 104 CE MET A 6 -0.636 7.116 10.060 1.00 0.00 C ATOM 0 H MET A 6 -0.073 5.387 5.208 1.00 0.00 H new ATOM 0 HA MET A 6 2.380 4.561 6.604 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.238 6.720 7.108 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.199 5.836 7.585 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.987 4.770 9.408 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.510 5.455 8.877 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.956 7.826 10.823 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.036 7.419 9.092 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.007 6.122 10.311 1.00 0.00 H new ATOM 114 N TRP A 7 -0.080 2.701 6.290 1.00 0.00 N ATOM 115 CA TRP A 7 -0.729 1.444 6.585 1.00 0.00 C ATOM 116 C TRP A 7 0.066 0.315 5.954 1.00 0.00 C ATOM 117 O TRP A 7 1.132 0.537 5.359 1.00 0.00 O ATOM 118 CB TRP A 7 -2.186 1.426 6.060 1.00 0.00 C ATOM 119 CG TRP A 7 -3.129 2.419 6.701 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.823 3.640 7.233 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.550 2.285 6.831 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.953 4.246 7.705 1.00 0.00 N ATOM 123 CE2 TRP A 7 -5.024 3.443 7.468 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.462 1.296 6.479 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.371 3.636 7.755 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.796 1.487 6.760 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.239 2.650 7.394 1.00 0.00 C ATOM 0 H TRP A 7 -0.330 3.088 5.380 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.765 1.315 7.667 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.168 1.612 4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.591 0.424 6.203 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.831 4.065 7.274 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.988 5.157 8.163 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.129 0.391 5.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.716 4.534 8.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.511 0.726 6.486 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.292 2.770 7.602 1.00 0.00 H new ATOM 138 N THR A 8 -0.429 -0.878 6.078 1.00 0.00 N ATOM 139 CA THR A 8 0.242 -2.041 5.560 1.00 0.00 C ATOM 140 C THR A 8 -0.777 -2.872 4.781 1.00 0.00 C ATOM 141 O THR A 8 -1.978 -2.751 5.060 1.00 0.00 O ATOM 142 CB THR A 8 0.840 -2.864 6.737 1.00 0.00 C ATOM 143 OG1 THR A 8 -0.182 -3.143 7.708 1.00 0.00 O ATOM 144 CG2 THR A 8 1.961 -2.106 7.438 1.00 0.00 C ATOM 0 H THR A 8 -1.314 -1.078 6.543 1.00 0.00 H new ATOM 0 HA THR A 8 1.059 -1.752 4.898 1.00 0.00 H new ATOM 0 HB THR A 8 1.239 -3.787 6.317 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.201 -3.663 8.445 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.355 -2.712 8.254 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.759 -1.895 6.726 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.573 -1.168 7.836 1.00 0.00 H new ATOM 152 N CYS A 9 -0.367 -3.690 3.805 1.00 0.00 N ATOM 153 CA CYS A 9 -1.378 -4.443 3.104 1.00 0.00 C ATOM 154 C CYS A 9 -1.069 -5.925 3.058 1.00 0.00 C ATOM 155 O CYS A 9 -0.024 -6.382 3.568 1.00 0.00 O ATOM 156 CB CYS A 9 -1.664 -3.860 1.713 1.00 0.00 C ATOM 157 SG CYS A 9 -0.244 -3.792 0.598 1.00 0.00 S ATOM 0 H CYS A 9 0.597 -3.835 3.506 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.298 -4.345 3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.447 -4.454 1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.059 -2.851 1.834 1.00 0.00 H new ATOM 162 N ASP A 10 -1.984 -6.671 2.492 1.00 0.00 N ATOM 163 CA ASP A 10 -1.906 -8.115 2.387 1.00 0.00 C ATOM 164 C ASP A 10 -2.608 -8.496 1.119 1.00 0.00 C ATOM 165 O ASP A 10 -2.899 -7.626 0.296 1.00 0.00 O ATOM 166 CB ASP A 10 -2.632 -8.809 3.561 1.00 0.00 C ATOM 167 CG ASP A 10 -1.956 -8.682 4.903 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.346 -7.821 5.692 1.00 0.00 O ATOM 169 OD2 ASP A 10 -1.053 -9.484 5.212 1.00 0.00 O ATOM 0 H ASP A 10 -2.831 -6.283 2.078 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.861 -8.423 2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.638 -8.397 3.639 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.739 -9.868 3.325 1.00 0.00 H new ATOM 174 N SER A 11 -2.893 -9.762 0.942 1.00 0.00 N ATOM 175 CA SER A 11 -3.661 -10.166 -0.189 1.00 0.00 C ATOM 176 C SER A 11 -5.112 -9.771 0.079 1.00 0.00 C ATOM 177 O SER A 11 -5.820 -9.337 -0.814 1.00 0.00 O ATOM 178 CB SER A 11 -3.527 -11.676 -0.452 1.00 0.00 C ATOM 179 OG SER A 11 -4.087 -12.035 -1.718 1.00 0.00 O ATOM 0 H SER A 11 -2.604 -10.517 1.564 1.00 0.00 H new ATOM 0 HA SER A 11 -3.296 -9.671 -1.089 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.475 -11.960 -0.424 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.029 -12.231 0.341 1.00 0.00 H new ATOM 0 HG SER A 11 -3.986 -13.000 -1.859 1.00 0.00 H new ATOM 185 N GLU A 12 -5.524 -9.897 1.338 1.00 0.00 N ATOM 186 CA GLU A 12 -6.861 -9.509 1.747 1.00 0.00 C ATOM 187 C GLU A 12 -6.996 -7.995 1.805 1.00 0.00 C ATOM 188 O GLU A 12 -7.860 -7.417 1.156 1.00 0.00 O ATOM 189 CB GLU A 12 -7.203 -10.088 3.107 1.00 0.00 C ATOM 190 CG GLU A 12 -7.221 -11.591 3.164 1.00 0.00 C ATOM 191 CD GLU A 12 -7.648 -12.077 4.509 1.00 0.00 C ATOM 192 OE1 GLU A 12 -6.807 -12.193 5.416 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.855 -12.342 4.699 1.00 0.00 O ATOM 0 H GLU A 12 -4.945 -10.267 2.092 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.553 -9.904 1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.481 -9.719 3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.181 -9.715 3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.899 -11.978 2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.228 -11.978 2.933 1.00 0.00 H new ATOM 200 N ARG A 13 -6.143 -7.362 2.595 1.00 0.00 N ATOM 201 CA ARG A 13 -6.187 -5.917 2.753 1.00 0.00 C ATOM 202 C ARG A 13 -5.585 -5.241 1.541 1.00 0.00 C ATOM 203 O ARG A 13 -4.381 -5.336 1.311 1.00 0.00 O ATOM 204 CB ARG A 13 -5.459 -5.475 4.024 1.00 0.00 C ATOM 205 CG ARG A 13 -6.071 -6.005 5.309 1.00 0.00 C ATOM 206 CD ARG A 13 -5.354 -5.456 6.530 1.00 0.00 C ATOM 207 NE ARG A 13 -3.937 -5.841 6.574 1.00 0.00 N ATOM 208 CZ ARG A 13 -2.969 -5.156 7.176 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.236 -4.032 7.819 1.00 0.00 N ATOM 210 NH2 ARG A 13 -1.735 -5.625 7.142 1.00 0.00 N ATOM 0 H ARG A 13 -5.413 -7.825 3.136 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.232 -5.619 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.421 -5.803 3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.448 -4.386 4.063 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.126 -5.733 5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.022 -7.094 5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.431 -4.369 6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.852 -5.814 7.431 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.673 -6.707 6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.193 -3.681 7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.485 -3.516 8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.535 -6.501 6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.981 -5.111 7.599 1.00 0.00 H new ATOM 224 N LYS A 14 -6.419 -4.564 0.781 1.00 0.00 N ATOM 225 CA LYS A 14 -5.997 -3.919 -0.444 1.00 0.00 C ATOM 226 C LYS A 14 -5.483 -2.546 -0.166 1.00 0.00 C ATOM 227 O LYS A 14 -6.038 -1.811 0.646 1.00 0.00 O ATOM 228 CB LYS A 14 -7.136 -3.832 -1.442 1.00 0.00 C ATOM 229 CG LYS A 14 -7.743 -5.160 -1.805 1.00 0.00 C ATOM 230 CD LYS A 14 -6.737 -6.107 -2.424 1.00 0.00 C ATOM 231 CE LYS A 14 -7.389 -7.429 -2.786 1.00 0.00 C ATOM 232 NZ LYS A 14 -6.429 -8.385 -3.367 1.00 0.00 N ATOM 0 H LYS A 14 -7.409 -4.445 0.995 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.200 -4.527 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.915 -3.190 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.772 -3.351 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.167 -5.619 -0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.565 -5.002 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.306 -5.653 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.917 -6.280 -1.727 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.839 -7.866 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.196 -7.251 -3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.923 -9.012 -4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.682 -7.865 -3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.003 -8.954 -2.608 1.00 0.00 H new ATOM 246 N CYS A 15 -4.472 -2.198 -0.852 1.00 0.00 N ATOM 247 CA CYS A 15 -3.805 -0.936 -0.666 1.00 0.00 C ATOM 248 C CYS A 15 -4.381 0.090 -1.658 1.00 0.00 C ATOM 249 O CYS A 15 -5.029 -0.293 -2.646 1.00 0.00 O ATOM 250 CB CYS A 15 -2.293 -1.134 -0.835 1.00 0.00 C ATOM 251 SG CYS A 15 -1.263 0.273 -0.331 1.00 0.00 S ATOM 0 H CYS A 15 -4.059 -2.781 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.973 -0.550 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.991 -2.008 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.088 -1.356 -1.882 1.00 0.00 H new ATOM 256 N CYS A 16 -4.203 1.371 -1.387 1.00 0.00 N ATOM 257 CA CYS A 16 -4.759 2.417 -2.245 1.00 0.00 C ATOM 258 C CYS A 16 -4.038 2.502 -3.595 1.00 0.00 C ATOM 259 O CYS A 16 -2.862 2.091 -3.738 1.00 0.00 O ATOM 260 CB CYS A 16 -4.733 3.780 -1.539 1.00 0.00 C ATOM 261 SG CYS A 16 -5.700 3.877 0.023 1.00 0.00 S ATOM 0 H CYS A 16 -3.680 1.717 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.796 2.144 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.697 4.038 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.111 4.535 -2.228 1.00 0.00 H new ATOM 266 N LYS A 17 -4.747 2.992 -4.601 1.00 0.00 N ATOM 267 CA LYS A 17 -4.170 3.176 -5.911 1.00 0.00 C ATOM 268 C LYS A 17 -3.109 4.263 -5.828 1.00 0.00 C ATOM 269 O LYS A 17 -3.297 5.289 -5.145 1.00 0.00 O ATOM 270 CB LYS A 17 -5.246 3.540 -6.949 1.00 0.00 C ATOM 271 CG LYS A 17 -4.726 3.581 -8.390 1.00 0.00 C ATOM 272 CD LYS A 17 -5.821 3.938 -9.394 1.00 0.00 C ATOM 273 CE LYS A 17 -6.294 5.385 -9.261 1.00 0.00 C ATOM 274 NZ LYS A 17 -5.211 6.356 -9.556 1.00 0.00 N ATOM 0 H LYS A 17 -5.726 3.268 -4.528 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.714 2.241 -6.237 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.058 2.816 -6.886 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.667 4.513 -6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.919 4.310 -8.462 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.302 2.611 -8.648 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.449 3.773 -10.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.669 3.268 -9.253 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.129 5.557 -9.940 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.665 5.553 -8.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.618 7.306 -9.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.529 6.364 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.726 6.079 -10.433 1.00 0.00 H new ATOM 288 N GLY A 18 -2.005 4.033 -6.476 1.00 0.00 N ATOM 289 CA GLY A 18 -0.908 4.950 -6.403 1.00 0.00 C ATOM 290 C GLY A 18 0.068 4.496 -5.357 1.00 0.00 C ATOM 291 O GLY A 18 1.015 5.201 -5.005 1.00 0.00 O ATOM 0 H GLY A 18 -1.841 3.215 -7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.412 5.015 -7.372 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.273 5.949 -6.163 1.00 0.00 H new ATOM 295 N MET A 19 -0.191 3.331 -4.817 1.00 0.00 N ATOM 296 CA MET A 19 0.682 2.720 -3.861 1.00 0.00 C ATOM 297 C MET A 19 1.054 1.338 -4.327 1.00 0.00 C ATOM 298 O MET A 19 0.377 0.756 -5.185 1.00 0.00 O ATOM 299 CB MET A 19 0.008 2.667 -2.494 1.00 0.00 C ATOM 300 CG MET A 19 -0.193 4.031 -1.896 1.00 0.00 C ATOM 301 SD MET A 19 -1.316 4.048 -0.500 1.00 0.00 S ATOM 302 CE MET A 19 -1.532 5.810 -0.307 1.00 0.00 C ATOM 0 H MET A 19 -1.022 2.780 -5.034 1.00 0.00 H new ATOM 0 HA MET A 19 1.591 3.314 -3.769 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.957 2.170 -2.588 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.613 2.063 -1.818 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.773 4.425 -1.579 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.574 4.703 -2.665 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.979 6.017 0.665 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.563 6.305 -0.374 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.186 6.185 -1.095 1.00 0.00 H new ATOM 312 N VAL A 20 2.100 0.835 -3.792 1.00 0.00 N ATOM 313 CA VAL A 20 2.586 -0.474 -4.095 1.00 0.00 C ATOM 314 C VAL A 20 2.278 -1.338 -2.898 1.00 0.00 C ATOM 315 O VAL A 20 2.631 -0.980 -1.762 1.00 0.00 O ATOM 316 CB VAL A 20 4.120 -0.459 -4.346 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.644 -1.847 -4.649 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.484 0.499 -5.468 1.00 0.00 C ATOM 0 H VAL A 20 2.668 1.332 -3.106 1.00 0.00 H new ATOM 0 HA VAL A 20 2.112 -0.852 -5.000 1.00 0.00 H new ATOM 0 HB VAL A 20 4.594 -0.110 -3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.720 -1.801 -4.819 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.438 -2.506 -3.805 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.152 -2.235 -5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.563 0.488 -5.620 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.985 0.190 -6.386 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.165 1.507 -5.203 1.00 0.00 H new ATOM 328 N CYS A 21 1.605 -2.431 -3.126 1.00 0.00 N ATOM 329 CA CYS A 21 1.218 -3.287 -2.043 1.00 0.00 C ATOM 330 C CYS A 21 2.384 -4.182 -1.654 1.00 0.00 C ATOM 331 O CYS A 21 3.040 -4.784 -2.513 1.00 0.00 O ATOM 332 CB CYS A 21 -0.022 -4.113 -2.405 1.00 0.00 C ATOM 333 SG CYS A 21 -0.781 -4.964 -0.978 1.00 0.00 S ATOM 0 H CYS A 21 1.314 -2.749 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 21 0.952 -2.669 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.763 -3.458 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.253 -4.855 -3.155 1.00 0.00 H new ATOM 338 N ARG A 22 2.646 -4.245 -0.380 1.00 0.00 N ATOM 339 CA ARG A 22 3.730 -4.990 0.161 1.00 0.00 C ATOM 340 C ARG A 22 3.353 -5.250 1.633 1.00 0.00 C ATOM 341 O ARG A 22 2.181 -4.956 2.048 1.00 0.00 O ATOM 342 CB ARG A 22 5.015 -4.107 0.067 1.00 0.00 C ATOM 343 CG ARG A 22 6.341 -4.852 0.118 1.00 0.00 C ATOM 344 CD ARG A 22 6.561 -5.677 -1.144 1.00 0.00 C ATOM 345 NE ARG A 22 6.766 -4.841 -2.336 1.00 0.00 N ATOM 346 CZ ARG A 22 6.516 -5.222 -3.601 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.962 -6.413 -3.852 1.00 0.00 N ATOM 348 NH2 ARG A 22 6.818 -4.407 -4.615 1.00 0.00 N ATOM 0 H ARG A 22 2.090 -3.762 0.326 1.00 0.00 H new ATOM 0 HA ARG A 22 3.917 -5.927 -0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.975 -3.540 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.995 -3.384 0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.157 -4.139 0.236 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.360 -5.505 0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.427 -6.324 -1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.701 -6.327 -1.304 1.00 0.00 H new ATOM 0 HE ARG A 22 7.126 -3.898 -2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.726 -7.038 -3.081 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.775 -6.696 -4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.238 -3.496 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.629 -4.695 -5.575 1.00 0.00 H new ATOM 362 N LEU A 23 4.303 -5.759 2.437 1.00 0.00 N ATOM 363 CA LEU A 23 4.092 -5.943 3.881 1.00 0.00 C ATOM 364 C LEU A 23 3.596 -4.642 4.510 1.00 0.00 C ATOM 365 O LEU A 23 2.857 -4.654 5.482 1.00 0.00 O ATOM 366 CB LEU A 23 5.374 -6.408 4.581 1.00 0.00 C ATOM 367 CG LEU A 23 5.928 -7.777 4.182 1.00 0.00 C ATOM 368 CD1 LEU A 23 7.211 -8.064 4.943 1.00 0.00 C ATOM 369 CD2 LEU A 23 4.904 -8.877 4.440 1.00 0.00 C ATOM 0 H LEU A 23 5.224 -6.050 2.110 1.00 0.00 H new ATOM 0 HA LEU A 23 3.337 -6.719 4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.149 -5.663 4.398 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.189 -6.418 5.655 1.00 0.00 H new ATOM 0 HG LEU A 23 6.145 -7.759 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.596 -9.041 4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.951 -7.298 4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.008 -8.059 6.014 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.323 -9.840 4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.652 -8.898 5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.004 -8.681 3.857 1.00 0.00 H new ATOM 381 N TRP A 24 3.994 -3.539 3.924 1.00 0.00 N ATOM 382 CA TRP A 24 3.519 -2.243 4.287 1.00 0.00 C ATOM 383 C TRP A 24 3.112 -1.556 2.976 1.00 0.00 C ATOM 384 O TRP A 24 3.431 -2.077 1.912 1.00 0.00 O ATOM 385 CB TRP A 24 4.609 -1.434 5.018 1.00 0.00 C ATOM 386 CG TRP A 24 5.730 -1.014 4.132 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.858 0.187 3.533 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.857 -1.790 3.726 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.993 0.216 2.771 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.627 -0.986 2.874 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.288 -3.085 4.002 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.800 -1.433 2.290 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.452 -3.528 3.423 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.195 -2.703 2.575 1.00 0.00 C ATOM 0 H TRP A 24 4.674 -3.527 3.164 1.00 0.00 H new ATOM 0 HA TRP A 24 2.677 -2.313 4.976 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.156 -0.548 5.463 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.008 -2.033 5.837 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.164 1.008 3.640 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.313 1.009 2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.719 -3.728 4.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.378 -0.799 1.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.799 -4.530 3.627 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.105 -3.083 2.135 1.00 0.00 H new ATOM 405 N CYS A 25 2.423 -0.454 3.022 1.00 0.00 N ATOM 406 CA CYS A 25 2.115 0.238 1.787 1.00 0.00 C ATOM 407 C CYS A 25 3.221 1.184 1.395 1.00 0.00 C ATOM 408 O CYS A 25 3.671 2.018 2.191 1.00 0.00 O ATOM 409 CB CYS A 25 0.763 0.935 1.811 1.00 0.00 C ATOM 410 SG CYS A 25 -0.654 -0.183 1.564 1.00 0.00 S ATOM 0 H CYS A 25 2.068 -0.017 3.872 1.00 0.00 H new ATOM 0 HA CYS A 25 2.042 -0.531 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.647 1.446 2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.747 1.701 1.036 1.00 0.00 H new ATOM 415 N LYS A 26 3.663 1.045 0.187 1.00 0.00 N ATOM 416 CA LYS A 26 4.731 1.827 -0.349 1.00 0.00 C ATOM 417 C LYS A 26 4.127 2.767 -1.363 1.00 0.00 C ATOM 418 O LYS A 26 3.106 2.455 -1.938 1.00 0.00 O ATOM 419 CB LYS A 26 5.761 0.893 -1.013 1.00 0.00 C ATOM 420 CG LYS A 26 6.919 1.597 -1.708 1.00 0.00 C ATOM 421 CD LYS A 26 7.795 0.613 -2.459 1.00 0.00 C ATOM 422 CE LYS A 26 8.950 1.315 -3.162 1.00 0.00 C ATOM 423 NZ LYS A 26 9.803 0.360 -3.901 1.00 0.00 N ATOM 0 H LYS A 26 3.281 0.366 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 26 5.243 2.394 0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.166 0.225 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.245 0.269 -1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.530 2.343 -2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.518 2.130 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.188 -0.129 -1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.194 0.076 -3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.556 2.061 -3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.553 1.848 -2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.578 0.875 -4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.199 -0.337 -3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.233 -0.131 -4.619 1.00 0.00 H new ATOM 437 N LYS A 27 4.716 3.897 -1.563 1.00 0.00 N ATOM 438 CA LYS A 27 4.197 4.845 -2.519 1.00 0.00 C ATOM 439 C LYS A 27 4.688 4.484 -3.913 1.00 0.00 C ATOM 440 O LYS A 27 5.783 3.954 -4.069 1.00 0.00 O ATOM 441 CB LYS A 27 4.645 6.250 -2.140 1.00 0.00 C ATOM 442 CG LYS A 27 4.166 6.679 -0.761 1.00 0.00 C ATOM 443 CD LYS A 27 4.807 7.977 -0.316 1.00 0.00 C ATOM 444 CE LYS A 27 4.314 8.383 1.060 1.00 0.00 C ATOM 445 NZ LYS A 27 5.025 9.568 1.592 1.00 0.00 N ATOM 0 H LYS A 27 5.562 4.198 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 27 3.107 4.813 -2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.733 6.298 -2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.273 6.956 -2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.082 6.796 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.394 5.896 -0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.891 7.864 -0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.579 8.764 -1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.246 8.596 1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.441 7.548 1.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.651 9.804 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.041 9.359 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.883 10.375 0.951 1.00 0.00 H new ATOM 459 N LYS A 28 3.870 4.723 -4.900 1.00 0.00 N ATOM 460 CA LYS A 28 4.250 4.479 -6.279 1.00 0.00 C ATOM 461 C LYS A 28 4.918 5.748 -6.759 1.00 0.00 C ATOM 462 O LYS A 28 4.248 6.776 -6.921 1.00 0.00 O ATOM 463 CB LYS A 28 2.989 4.205 -7.125 1.00 0.00 C ATOM 464 CG LYS A 28 3.193 3.662 -8.543 1.00 0.00 C ATOM 465 CD LYS A 28 3.672 2.215 -8.531 1.00 0.00 C ATOM 466 CE LYS A 28 3.531 1.553 -9.902 1.00 0.00 C ATOM 467 NZ LYS A 28 4.385 2.165 -10.939 1.00 0.00 N ATOM 0 H LYS A 28 2.926 5.090 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 28 4.912 3.617 -6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.366 3.496 -6.580 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.425 5.135 -7.199 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.257 3.730 -9.097 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.920 4.281 -9.068 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.716 2.181 -8.218 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.100 1.650 -7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.780 0.496 -9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.490 1.610 -10.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.280 1.639 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.099 3.154 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.379 2.134 -10.633 1.00 0.00 H new ATOM 481 N LEU A 29 6.213 5.719 -6.905 1.00 0.00 N ATOM 482 CA LEU A 29 6.945 6.898 -7.328 1.00 0.00 C ATOM 483 C LEU A 29 6.786 7.079 -8.819 1.00 0.00 C ATOM 484 O LEU A 29 6.459 8.179 -9.303 1.00 0.00 O ATOM 485 CB LEU A 29 8.448 6.842 -6.961 1.00 0.00 C ATOM 486 CG LEU A 29 8.838 6.781 -5.469 1.00 0.00 C ATOM 487 CD1 LEU A 29 8.564 5.415 -4.863 1.00 0.00 C ATOM 488 CD2 LEU A 29 10.298 7.165 -5.282 1.00 0.00 C ATOM 0 H LEU A 29 6.791 4.895 -6.739 1.00 0.00 H new ATOM 0 HA LEU A 29 6.524 7.749 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.877 5.969 -7.452 1.00 0.00 H new ATOM 0 HB3 LEU A 29 8.928 7.719 -7.394 1.00 0.00 H new ATOM 0 HG LEU A 29 8.213 7.501 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.854 5.418 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.501 5.187 -4.946 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.140 4.658 -5.396 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.554 7.116 -4.224 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.930 6.475 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.457 8.180 -5.647 1.00 0.00 H new ATOM 500 N TRP A 30 6.989 6.007 -9.539 1.00 0.00 N ATOM 501 CA TRP A 30 6.860 5.998 -10.975 1.00 0.00 C ATOM 502 C TRP A 30 6.040 4.797 -11.357 1.00 0.00 C ATOM 503 O TRP A 30 4.795 4.884 -11.382 1.00 0.00 O ATOM 504 CB TRP A 30 8.240 5.932 -11.667 1.00 0.00 C ATOM 505 CG TRP A 30 9.143 7.086 -11.354 1.00 0.00 C ATOM 506 CD1 TRP A 30 9.117 8.319 -11.923 1.00 0.00 C ATOM 507 CD2 TRP A 30 10.214 7.110 -10.403 1.00 0.00 C ATOM 508 NE1 TRP A 30 10.091 9.115 -11.375 1.00 0.00 N ATOM 509 CE2 TRP A 30 10.782 8.395 -10.443 1.00 0.00 C ATOM 510 CE3 TRP A 30 10.743 6.172 -9.519 1.00 0.00 C ATOM 511 CZ2 TRP A 30 11.849 8.763 -9.635 1.00 0.00 C ATOM 512 CZ3 TRP A 30 11.804 6.538 -8.719 1.00 0.00 C ATOM 513 CH2 TRP A 30 12.345 7.824 -8.782 1.00 0.00 C ATOM 514 OXT TRP A 30 6.622 3.720 -11.562 1.00 0.00 O ATOM 0 H TRP A 30 7.252 5.105 -9.142 1.00 0.00 H new ATOM 0 HA TRP A 30 6.377 6.920 -11.300 1.00 0.00 H new ATOM 0 HB2 TRP A 30 8.737 5.007 -11.373 1.00 0.00 H new ATOM 0 HB3 TRP A 30 8.091 5.885 -12.746 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.429 8.628 -12.696 1.00 0.00 H new ATOM 0 HE1 TRP A 30 10.270 10.088 -11.624 1.00 0.00 H new ATOM 0 HE3 TRP A 30 10.329 5.176 -9.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 12.270 9.756 -9.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 12.224 5.818 -8.032 1.00 0.00 H new ATOM 0 HH2 TRP A 30 13.175 8.080 -8.140 1.00 0.00 H new TER 525 TRP A 30