USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 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+ 146:sc= 0.551 (180deg=0.0575) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -3.47! C(o=-3.5!,f=-6.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -159:sc= -0.202 (180deg=-0.854) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 93:sc= 1.2 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 1.2 (180deg=0.521) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -167:sc= -0.516 (180deg=-0.708) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 0.15 (180deg=-0.0206) USER MOD Single : A 27 LYS NZ :NH3+ -140:sc= -0.367 (180deg=-2.11!) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 1.18 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.876 1.530 5.026 1.00 0.00 N ATOM 2 CA TYR A 1 -11.349 0.735 3.894 1.00 0.00 C ATOM 3 C TYR A 1 -10.174 0.381 3.026 1.00 0.00 C ATOM 4 O TYR A 1 -9.690 -0.748 3.053 1.00 0.00 O ATOM 5 CB TYR A 1 -12.401 1.498 3.078 1.00 0.00 C ATOM 6 CG TYR A 1 -13.658 1.840 3.840 1.00 0.00 C ATOM 7 CD1 TYR A 1 -13.743 2.993 4.609 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.761 1.015 3.784 1.00 0.00 C ATOM 9 CE1 TYR A 1 -14.890 3.303 5.295 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.911 1.319 4.466 1.00 0.00 C ATOM 11 CZ TYR A 1 -15.973 2.460 5.220 1.00 0.00 C ATOM 12 OH TYR A 1 -17.121 2.758 5.902 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.601 2.229 5.286 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.692 0.905 5.836 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.999 2.022 4.762 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.822 -0.172 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.955 2.420 2.706 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.671 0.900 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.893 3.656 4.668 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.719 0.113 3.192 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -14.942 4.203 5.890 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.765 0.661 4.409 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.789 2.059 5.740 1.00 0.00 H new ATOM 24 N CYS A 2 -9.692 1.349 2.291 1.00 0.00 N ATOM 25 CA CYS A 2 -8.524 1.177 1.475 1.00 0.00 C ATOM 26 C CYS A 2 -7.328 1.371 2.387 1.00 0.00 C ATOM 27 O CYS A 2 -7.472 1.955 3.470 1.00 0.00 O ATOM 28 CB CYS A 2 -8.518 2.213 0.357 1.00 0.00 C ATOM 29 SG CYS A 2 -7.188 2.006 -0.863 1.00 0.00 S ATOM 0 H CYS A 2 -10.102 2.282 2.243 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.501 0.191 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.476 2.174 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.435 3.205 0.800 1.00 0.00 H new ATOM 34 N GLN A 3 -6.177 0.897 2.003 1.00 0.00 N ATOM 35 CA GLN A 3 -5.061 1.000 2.896 1.00 0.00 C ATOM 36 C GLN A 3 -4.150 2.147 2.541 1.00 0.00 C ATOM 37 O GLN A 3 -3.659 2.262 1.405 1.00 0.00 O ATOM 38 CB GLN A 3 -4.324 -0.315 3.075 1.00 0.00 C ATOM 39 CG GLN A 3 -5.259 -1.466 3.396 1.00 0.00 C ATOM 40 CD GLN A 3 -4.640 -2.491 4.283 1.00 0.00 C ATOM 41 OE1 GLN A 3 -4.015 -3.421 3.831 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.877 -2.372 5.549 1.00 0.00 N ATOM 0 H GLN A 3 -5.990 0.449 1.106 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.473 1.235 3.877 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.770 -0.544 2.165 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.592 -0.211 3.876 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.157 -1.075 3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.574 -1.941 2.467 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.408 -1.573 5.896 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.533 -3.077 6.201 1.00 0.00 H new ATOM 51 N LYS A 4 -3.961 2.998 3.524 1.00 0.00 N ATOM 52 CA LYS A 4 -3.195 4.215 3.409 1.00 0.00 C ATOM 53 C LYS A 4 -1.709 3.914 3.474 1.00 0.00 C ATOM 54 O LYS A 4 -1.318 2.858 3.951 1.00 0.00 O ATOM 55 CB LYS A 4 -3.593 5.159 4.542 1.00 0.00 C ATOM 56 CG LYS A 4 -5.091 5.430 4.610 1.00 0.00 C ATOM 57 CD LYS A 4 -5.446 6.326 5.779 1.00 0.00 C ATOM 58 CE LYS A 4 -6.949 6.506 5.894 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.308 7.400 7.008 1.00 0.00 N ATOM 0 H LYS A 4 -4.350 2.856 4.456 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.404 4.686 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.265 4.734 5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.066 6.105 4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.419 5.897 3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.628 4.486 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.057 5.896 6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.969 7.298 5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.339 6.913 4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.421 5.535 6.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.342 7.498 7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.958 6.999 7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.878 8.335 6.856 1.00 0.00 H new ATOM 73 N TRP A 5 -0.894 4.878 3.055 1.00 0.00 N ATOM 74 CA TRP A 5 0.578 4.725 2.972 1.00 0.00 C ATOM 75 C TRP A 5 1.190 4.368 4.334 1.00 0.00 C ATOM 76 O TRP A 5 2.218 3.719 4.416 1.00 0.00 O ATOM 77 CB TRP A 5 1.231 6.027 2.445 1.00 0.00 C ATOM 78 CG TRP A 5 1.281 7.154 3.452 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.242 7.918 3.900 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.445 7.633 4.132 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.690 8.831 4.823 1.00 0.00 N ATOM 82 CE2 TRP A 5 2.039 8.678 4.980 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.793 7.270 4.106 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.931 9.363 5.791 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.677 7.951 4.911 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.242 8.986 5.742 1.00 0.00 C ATOM 0 H TRP A 5 -1.225 5.796 2.759 1.00 0.00 H new ATOM 0 HA TRP A 5 0.777 3.907 2.279 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.246 5.803 2.118 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.681 6.365 1.567 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.783 7.819 3.576 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.110 9.513 5.312 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.135 6.470 3.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.601 10.164 6.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.723 7.681 4.900 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.961 9.501 6.362 1.00 0.00 H new ATOM 97 N MET A 6 0.530 4.791 5.387 1.00 0.00 N ATOM 98 CA MET A 6 1.004 4.588 6.736 1.00 0.00 C ATOM 99 C MET A 6 0.705 3.170 7.216 1.00 0.00 C ATOM 100 O MET A 6 1.258 2.696 8.215 1.00 0.00 O ATOM 101 CB MET A 6 0.360 5.628 7.653 1.00 0.00 C ATOM 102 CG MET A 6 0.750 5.512 9.110 1.00 0.00 C ATOM 103 SD MET A 6 0.115 6.860 10.119 1.00 0.00 S ATOM 104 CE MET A 6 0.979 8.259 9.392 1.00 0.00 C ATOM 0 H MET A 6 -0.358 5.290 5.331 1.00 0.00 H new ATOM 0 HA MET A 6 2.087 4.712 6.759 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.628 6.623 7.297 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.724 5.542 7.573 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.381 4.565 9.505 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.837 5.488 9.188 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.999 9.084 10.104 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.000 7.968 9.145 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.463 8.574 8.485 1.00 0.00 H new ATOM 114 N TRP A 7 -0.134 2.498 6.495 1.00 0.00 N ATOM 115 CA TRP A 7 -0.553 1.166 6.850 1.00 0.00 C ATOM 116 C TRP A 7 0.277 0.140 6.084 1.00 0.00 C ATOM 117 O TRP A 7 1.256 0.492 5.405 1.00 0.00 O ATOM 118 CB TRP A 7 -2.059 0.965 6.571 1.00 0.00 C ATOM 119 CG TRP A 7 -2.983 1.911 7.312 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.652 2.834 8.269 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.400 2.009 7.154 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.772 3.508 8.685 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.856 3.016 8.023 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.324 1.347 6.356 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.195 3.372 8.111 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.652 1.698 6.445 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.077 2.703 7.314 1.00 0.00 C ATOM 0 H TRP A 7 -0.555 2.854 5.637 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.392 1.026 7.919 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.232 1.077 5.501 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.327 -0.059 6.832 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.653 3.006 8.642 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.790 4.256 9.378 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.006 0.570 5.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.526 4.149 8.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.378 1.186 5.831 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.126 2.957 7.357 1.00 0.00 H new ATOM 138 N THR A 8 -0.080 -1.097 6.223 1.00 0.00 N ATOM 139 CA THR A 8 0.578 -2.203 5.570 1.00 0.00 C ATOM 140 C THR A 8 -0.513 -3.048 4.928 1.00 0.00 C ATOM 141 O THR A 8 -1.648 -2.975 5.401 1.00 0.00 O ATOM 142 CB THR A 8 1.319 -3.037 6.641 1.00 0.00 C ATOM 143 OG1 THR A 8 0.397 -3.371 7.702 1.00 0.00 O ATOM 144 CG2 THR A 8 2.473 -2.256 7.246 1.00 0.00 C ATOM 0 H THR A 8 -0.862 -1.383 6.812 1.00 0.00 H new ATOM 0 HA THR A 8 1.295 -1.864 4.822 1.00 0.00 H new ATOM 0 HB THR A 8 1.709 -3.934 6.161 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.861 -3.901 8.383 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.974 -2.869 7.995 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.182 -1.989 6.462 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.092 -1.349 7.715 1.00 0.00 H new ATOM 152 N CYS A 9 -0.234 -3.841 3.889 1.00 0.00 N ATOM 153 CA CYS A 9 -1.339 -4.598 3.321 1.00 0.00 C ATOM 154 C CYS A 9 -1.099 -6.082 3.377 1.00 0.00 C ATOM 155 O CYS A 9 0.012 -6.538 3.700 1.00 0.00 O ATOM 156 CB CYS A 9 -1.663 -4.158 1.898 1.00 0.00 C ATOM 157 SG CYS A 9 -0.362 -4.460 0.690 1.00 0.00 S ATOM 0 H CYS A 9 0.680 -3.968 3.454 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.207 -4.380 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.567 -4.673 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.889 -3.092 1.907 1.00 0.00 H new ATOM 162 N ASP A 10 -2.131 -6.825 3.068 1.00 0.00 N ATOM 163 CA ASP A 10 -2.106 -8.266 3.052 1.00 0.00 C ATOM 164 C ASP A 10 -2.753 -8.718 1.748 1.00 0.00 C ATOM 165 O ASP A 10 -2.812 -7.936 0.795 1.00 0.00 O ATOM 166 CB ASP A 10 -2.833 -8.860 4.292 1.00 0.00 C ATOM 167 CG ASP A 10 -4.324 -8.558 4.372 1.00 0.00 C ATOM 168 OD1 ASP A 10 -5.122 -9.321 3.818 1.00 0.00 O ATOM 169 OD2 ASP A 10 -4.718 -7.581 5.036 1.00 0.00 O ATOM 0 H ASP A 10 -3.038 -6.433 2.813 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 -8.629 3.105 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.697 -9.941 4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.352 -8.479 5.193 1.00 0.00 H new ATOM 174 N SER A 11 -3.205 -9.943 1.670 1.00 0.00 N ATOM 175 CA SER A 11 -3.801 -10.442 0.456 1.00 0.00 C ATOM 176 C SER A 11 -5.208 -9.874 0.254 1.00 0.00 C ATOM 177 O SER A 11 -5.572 -9.449 -0.850 1.00 0.00 O ATOM 178 CB SER A 11 -3.833 -11.969 0.495 1.00 0.00 C ATOM 179 OG SER A 11 -4.490 -12.436 1.676 1.00 0.00 O ATOM 0 H SER A 11 -3.172 -10.616 2.436 1.00 0.00 H new ATOM 0 HA SER A 11 -3.195 -10.117 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.349 -12.348 -0.387 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.816 -12.359 0.462 1.00 0.00 H new ATOM 0 HG SER A 11 -5.440 -12.584 1.485 1.00 0.00 H new ATOM 185 N GLU A 12 -5.951 -9.801 1.333 1.00 0.00 N ATOM 186 CA GLU A 12 -7.333 -9.422 1.293 1.00 0.00 C ATOM 187 C GLU A 12 -7.433 -7.904 1.255 1.00 0.00 C ATOM 188 O GLU A 12 -8.201 -7.325 0.476 1.00 0.00 O ATOM 189 CB GLU A 12 -8.060 -9.978 2.527 1.00 0.00 C ATOM 190 CG GLU A 12 -7.793 -11.465 2.806 1.00 0.00 C ATOM 191 CD GLU A 12 -8.085 -12.364 1.628 1.00 0.00 C ATOM 192 OE1 GLU A 12 -7.133 -12.793 0.930 1.00 0.00 O ATOM 193 OE2 GLU A 12 -9.273 -12.658 1.366 1.00 0.00 O ATOM 0 H GLU A 12 -5.604 -10.006 2.270 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.804 -9.833 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.762 -9.398 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.132 -9.832 2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.750 -11.590 3.098 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.401 -11.782 3.653 1.00 0.00 H new ATOM 200 N ARG A 13 -6.653 -7.264 2.087 1.00 0.00 N ATOM 201 CA ARG A 13 -6.594 -5.818 2.119 1.00 0.00 C ATOM 202 C ARG A 13 -5.413 -5.335 1.346 1.00 0.00 C ATOM 203 O ARG A 13 -4.286 -5.629 1.697 1.00 0.00 O ATOM 204 CB ARG A 13 -6.495 -5.302 3.531 1.00 0.00 C ATOM 205 CG ARG A 13 -7.706 -5.497 4.391 1.00 0.00 C ATOM 206 CD ARG A 13 -8.902 -4.671 3.929 1.00 0.00 C ATOM 207 NE ARG A 13 -9.510 -5.154 2.681 1.00 0.00 N ATOM 208 CZ ARG A 13 -10.414 -4.473 1.959 1.00 0.00 C ATOM 209 NH1 ARG A 13 -10.834 -3.280 2.365 1.00 0.00 N ATOM 210 NH2 ARG A 13 -10.915 -5.006 0.852 1.00 0.00 N ATOM 0 H ARG A 13 -6.041 -7.724 2.761 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.514 -5.443 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.648 -5.789 4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.270 -4.236 3.492 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.978 -6.552 4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.462 -5.230 5.419 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.658 -4.672 4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.586 -3.637 3.792 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.225 -6.072 2.339 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.470 -2.878 3.229 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.521 -2.766 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.613 -5.932 0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.602 -4.489 0.303 1.00 0.00 H new ATOM 224 N LYS A 14 -5.675 -4.629 0.295 1.00 0.00 N ATOM 225 CA LYS A 14 -4.635 -4.094 -0.561 1.00 0.00 C ATOM 226 C LYS A 14 -4.480 -2.589 -0.352 1.00 0.00 C ATOM 227 O LYS A 14 -5.422 -1.918 0.099 1.00 0.00 O ATOM 228 CB LYS A 14 -4.959 -4.389 -2.015 1.00 0.00 C ATOM 229 CG LYS A 14 -5.019 -5.866 -2.346 1.00 0.00 C ATOM 230 CD LYS A 14 -5.496 -6.080 -3.766 1.00 0.00 C ATOM 231 CE LYS A 14 -5.541 -7.553 -4.123 1.00 0.00 C ATOM 232 NZ LYS A 14 -6.377 -8.338 -3.191 1.00 0.00 N ATOM 0 H LYS A 14 -6.621 -4.398 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.692 -4.574 -0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.917 -3.933 -2.263 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.208 -3.916 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.033 -6.312 -2.218 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.690 -6.372 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.488 -5.645 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.833 -5.558 -4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.928 -7.666 -5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.528 -7.954 -4.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.555 -9.280 -3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.883 -8.438 -2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.282 -7.849 -3.041 1.00 0.00 H new ATOM 246 N CYS A 15 -3.320 -2.064 -0.686 1.00 0.00 N ATOM 247 CA CYS A 15 -3.064 -0.632 -0.576 1.00 0.00 C ATOM 248 C CYS A 15 -3.734 0.113 -1.720 1.00 0.00 C ATOM 249 O CYS A 15 -4.075 -0.490 -2.758 1.00 0.00 O ATOM 250 CB CYS A 15 -1.560 -0.339 -0.568 1.00 0.00 C ATOM 251 SG CYS A 15 -0.633 -1.220 0.726 1.00 0.00 S ATOM 0 H CYS A 15 -2.531 -2.606 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.484 -0.287 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.145 -0.604 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.411 0.733 -0.439 1.00 0.00 H new ATOM 256 N CYS A 16 -3.934 1.389 -1.534 1.00 0.00 N ATOM 257 CA CYS A 16 -4.580 2.246 -2.529 1.00 0.00 C ATOM 258 C CYS A 16 -3.770 2.394 -3.830 1.00 0.00 C ATOM 259 O CYS A 16 -2.582 2.033 -3.904 1.00 0.00 O ATOM 260 CB CYS A 16 -4.859 3.617 -1.921 1.00 0.00 C ATOM 261 SG CYS A 16 -5.940 3.553 -0.462 1.00 0.00 S ATOM 0 H CYS A 16 -3.656 1.881 -0.685 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.514 1.759 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.913 4.082 -1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.318 4.255 -2.676 1.00 0.00 H new ATOM 266 N LYS A 17 -4.436 2.907 -4.848 1.00 0.00 N ATOM 267 CA LYS A 17 -3.841 3.181 -6.138 1.00 0.00 C ATOM 268 C LYS A 17 -2.786 4.266 -5.987 1.00 0.00 C ATOM 269 O LYS A 17 -2.957 5.206 -5.201 1.00 0.00 O ATOM 270 CB LYS A 17 -4.929 3.611 -7.125 1.00 0.00 C ATOM 271 CG LYS A 17 -4.421 3.994 -8.511 1.00 0.00 C ATOM 272 CD LYS A 17 -5.561 4.414 -9.421 1.00 0.00 C ATOM 273 CE LYS A 17 -6.476 3.251 -9.757 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.617 3.677 -10.579 1.00 0.00 N ATOM 0 H LYS A 17 -5.426 3.149 -4.798 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.362 2.281 -6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.647 2.798 -7.229 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.467 4.460 -6.703 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.703 4.809 -8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.893 3.149 -8.953 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.139 5.203 -8.939 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.155 4.834 -10.341 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.911 2.485 -10.288 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.841 2.797 -8.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.220 2.856 -10.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.170 4.390 -10.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.270 4.087 -11.469 1.00 0.00 H new ATOM 288 N GLY A 18 -1.696 4.115 -6.701 1.00 0.00 N ATOM 289 CA GLY A 18 -0.596 5.027 -6.569 1.00 0.00 C ATOM 290 C GLY A 18 0.371 4.497 -5.549 1.00 0.00 C ATOM 291 O GLY A 18 1.423 5.088 -5.285 1.00 0.00 O ATOM 0 H GLY A 18 -1.552 3.367 -7.379 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.096 5.153 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.958 6.010 -6.267 1.00 0.00 H new ATOM 295 N MET A 19 -0.006 3.391 -4.953 1.00 0.00 N ATOM 296 CA MET A 19 0.774 2.706 -3.973 1.00 0.00 C ATOM 297 C MET A 19 0.866 1.263 -4.370 1.00 0.00 C ATOM 298 O MET A 19 -0.005 0.749 -5.090 1.00 0.00 O ATOM 299 CB MET A 19 0.120 2.825 -2.587 1.00 0.00 C ATOM 300 CG MET A 19 0.030 4.242 -2.088 1.00 0.00 C ATOM 301 SD MET A 19 -0.975 4.431 -0.614 1.00 0.00 S ATOM 302 CE MET A 19 -0.994 6.215 -0.501 1.00 0.00 C ATOM 0 H MET A 19 -0.897 2.935 -5.150 1.00 0.00 H new ATOM 0 HA MET A 19 1.769 3.149 -3.919 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.882 2.398 -2.628 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.690 2.232 -1.872 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.035 4.608 -1.880 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.380 4.870 -2.879 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.374 6.514 0.476 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.018 6.599 -0.629 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.638 6.622 -1.281 1.00 0.00 H new ATOM 312 N VAL A 20 1.884 0.621 -3.930 1.00 0.00 N ATOM 313 CA VAL A 20 2.076 -0.756 -4.206 1.00 0.00 C ATOM 314 C VAL A 20 1.790 -1.537 -2.941 1.00 0.00 C ATOM 315 O VAL A 20 2.214 -1.139 -1.829 1.00 0.00 O ATOM 316 CB VAL A 20 3.512 -1.053 -4.773 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.609 -0.593 -3.832 1.00 0.00 C ATOM 318 CG2 VAL A 20 3.683 -2.525 -5.113 1.00 0.00 C ATOM 0 H VAL A 20 2.618 1.042 -3.360 1.00 0.00 H new ATOM 0 HA VAL A 20 1.386 -1.068 -4.990 1.00 0.00 H new ATOM 0 HB VAL A 20 3.606 -0.475 -5.692 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.582 -0.820 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.525 0.482 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.510 -1.110 -2.877 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.687 -2.694 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.536 -3.125 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.949 -2.812 -5.866 1.00 0.00 H new ATOM 328 N CYS A 21 1.005 -2.568 -3.088 1.00 0.00 N ATOM 329 CA CYS A 21 0.642 -3.410 -1.995 1.00 0.00 C ATOM 330 C CYS A 21 1.816 -4.297 -1.677 1.00 0.00 C ATOM 331 O CYS A 21 2.205 -5.146 -2.484 1.00 0.00 O ATOM 332 CB CYS A 21 -0.599 -4.244 -2.347 1.00 0.00 C ATOM 333 SG CYS A 21 -1.321 -5.179 -0.949 1.00 0.00 S ATOM 0 H CYS A 21 0.598 -2.846 -3.981 1.00 0.00 H new ATOM 0 HA CYS A 21 0.390 -2.807 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.362 -3.580 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.334 -4.947 -3.137 1.00 0.00 H new ATOM 338 N ARG A 22 2.414 -4.054 -0.547 1.00 0.00 N ATOM 339 CA ARG A 22 3.556 -4.777 -0.098 1.00 0.00 C ATOM 340 C ARG A 22 3.462 -5.030 1.382 1.00 0.00 C ATOM 341 O ARG A 22 2.346 -4.911 2.011 1.00 0.00 O ATOM 342 CB ARG A 22 4.826 -3.976 -0.379 1.00 0.00 C ATOM 343 CG ARG A 22 5.248 -3.914 -1.808 1.00 0.00 C ATOM 344 CD ARG A 22 5.556 -5.291 -2.373 1.00 0.00 C ATOM 345 NE ARG A 22 6.666 -5.920 -1.649 1.00 0.00 N ATOM 346 CZ ARG A 22 7.238 -7.084 -1.949 1.00 0.00 C ATOM 347 NH1 ARG A 22 6.767 -7.844 -2.939 1.00 0.00 N ATOM 348 NH2 ARG A 22 8.265 -7.494 -1.235 1.00 0.00 N ATOM 0 H ARG A 22 2.109 -3.327 0.101 1.00 0.00 H new ATOM 0 HA ARG A 22 3.592 -5.727 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.679 -2.958 -0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.641 -4.406 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.459 -3.448 -2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.130 -3.280 -1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.670 -5.922 -2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.808 -5.206 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 22 7.034 -5.419 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.958 -7.536 -3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.216 -8.733 -3.157 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.611 -6.922 -0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.714 -8.384 -1.452 1.00 0.00 H new ATOM 362 N LEU A 23 4.638 -5.351 1.950 1.00 0.00 N ATOM 363 CA LEU A 23 4.794 -5.594 3.378 1.00 0.00 C ATOM 364 C LEU A 23 4.203 -4.413 4.115 1.00 0.00 C ATOM 365 O LEU A 23 3.509 -4.570 5.115 1.00 0.00 O ATOM 366 CB LEU A 23 6.276 -5.768 3.741 1.00 0.00 C ATOM 367 CG LEU A 23 6.584 -6.101 5.208 1.00 0.00 C ATOM 368 CD1 LEU A 23 5.997 -7.450 5.601 1.00 0.00 C ATOM 369 CD2 LEU A 23 8.081 -6.070 5.464 1.00 0.00 C ATOM 0 H LEU A 23 5.505 -5.447 1.421 1.00 0.00 H new ATOM 0 HA LEU A 23 4.280 -6.513 3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.690 -6.560 3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.802 -4.849 3.481 1.00 0.00 H new ATOM 0 HG LEU A 23 6.114 -5.339 5.830 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.231 -7.659 6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.915 -7.428 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.424 -8.230 4.971 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.276 -6.309 6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.574 -6.803 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.468 -5.076 5.241 1.00 0.00 H new ATOM 381 N TRP A 24 4.446 -3.242 3.566 1.00 0.00 N ATOM 382 CA TRP A 24 3.828 -2.047 4.010 1.00 0.00 C ATOM 383 C TRP A 24 3.273 -1.337 2.781 1.00 0.00 C ATOM 384 O TRP A 24 3.616 -1.715 1.652 1.00 0.00 O ATOM 385 CB TRP A 24 4.796 -1.142 4.802 1.00 0.00 C ATOM 386 CG TRP A 24 5.914 -0.530 4.010 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.868 0.643 3.333 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.238 -1.038 3.843 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.082 0.899 2.732 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.940 -0.120 3.035 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.895 -2.179 4.294 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.268 -0.313 2.672 1.00 0.00 C ATOM 393 CZ3 TRP A 24 9.211 -2.368 3.935 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.886 -1.443 3.134 1.00 0.00 C ATOM 0 H TRP A 24 5.091 -3.109 2.787 1.00 0.00 H new ATOM 0 HA TRP A 24 3.025 -2.287 4.707 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.219 -0.339 5.261 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.229 -1.727 5.613 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.003 1.286 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.303 1.713 2.158 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.383 -2.901 4.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.790 0.400 2.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.732 -3.249 4.280 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.918 -1.624 2.874 1.00 0.00 H new ATOM 405 N CYS A 25 2.414 -0.366 2.972 1.00 0.00 N ATOM 406 CA CYS A 25 1.910 0.399 1.857 1.00 0.00 C ATOM 407 C CYS A 25 2.952 1.376 1.404 1.00 0.00 C ATOM 408 O CYS A 25 3.358 2.282 2.145 1.00 0.00 O ATOM 409 CB CYS A 25 0.598 1.094 2.185 1.00 0.00 C ATOM 410 SG CYS A 25 -0.794 -0.058 2.377 1.00 0.00 S ATOM 0 H CYS A 25 2.051 -0.087 3.883 1.00 0.00 H new ATOM 0 HA CYS A 25 1.694 -0.290 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.717 1.666 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.365 1.807 1.394 1.00 0.00 H new ATOM 415 N LYS A 26 3.407 1.182 0.216 1.00 0.00 N ATOM 416 CA LYS A 26 4.462 1.970 -0.301 1.00 0.00 C ATOM 417 C LYS A 26 3.963 2.780 -1.456 1.00 0.00 C ATOM 418 O LYS A 26 3.330 2.232 -2.347 1.00 0.00 O ATOM 419 CB LYS A 26 5.593 1.067 -0.767 1.00 0.00 C ATOM 420 CG LYS A 26 6.712 1.817 -1.437 1.00 0.00 C ATOM 421 CD LYS A 26 7.734 0.890 -2.031 1.00 0.00 C ATOM 422 CE LYS A 26 8.823 1.677 -2.718 1.00 0.00 C ATOM 423 NZ LYS A 26 8.291 2.589 -3.772 1.00 0.00 N ATOM 0 H LYS A 26 3.055 0.470 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 26 4.829 2.637 0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.991 0.522 0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.195 0.325 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.303 2.455 -2.220 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.195 2.472 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.166 0.266 -1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.255 0.220 -2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.367 2.262 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.538 0.987 -3.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.080 2.964 -4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.642 2.063 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.780 3.377 -3.324 1.00 0.00 H new ATOM 437 N LYS A 27 4.216 4.072 -1.443 1.00 0.00 N ATOM 438 CA LYS A 27 3.862 4.893 -2.572 1.00 0.00 C ATOM 439 C LYS A 27 4.685 4.455 -3.773 1.00 0.00 C ATOM 440 O LYS A 27 5.913 4.263 -3.690 1.00 0.00 O ATOM 441 CB LYS A 27 4.042 6.376 -2.279 1.00 0.00 C ATOM 442 CG LYS A 27 3.192 6.865 -1.103 1.00 0.00 C ATOM 443 CD LYS A 27 3.366 8.361 -0.763 1.00 0.00 C ATOM 444 CE LYS A 27 2.733 9.333 -1.786 1.00 0.00 C ATOM 445 NZ LYS A 27 3.481 9.454 -3.062 1.00 0.00 N ATOM 0 H LYS A 27 4.661 4.568 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 27 2.803 4.757 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.093 6.573 -2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.784 6.950 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.142 6.677 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.441 6.274 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.928 8.550 0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.431 8.580 -0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.718 9.001 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.654 10.320 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.483 10.447 -3.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.460 9.133 -2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.025 8.867 -3.789 1.00 0.00 H new ATOM 459 N LYS A 28 4.008 4.258 -4.839 1.00 0.00 N ATOM 460 CA LYS A 28 4.577 3.724 -6.031 1.00 0.00 C ATOM 461 C LYS A 28 4.763 4.808 -7.054 1.00 0.00 C ATOM 462 O LYS A 28 3.807 5.225 -7.726 1.00 0.00 O ATOM 463 CB LYS A 28 3.688 2.592 -6.577 1.00 0.00 C ATOM 464 CG LYS A 28 4.138 1.990 -7.903 1.00 0.00 C ATOM 465 CD LYS A 28 3.191 0.884 -8.343 1.00 0.00 C ATOM 466 CE LYS A 28 3.542 0.334 -9.716 1.00 0.00 C ATOM 467 NZ LYS A 28 4.903 -0.231 -9.783 1.00 0.00 N ATOM 0 H LYS A 28 3.013 4.468 -4.916 1.00 0.00 H new ATOM 0 HA LYS A 28 5.558 3.309 -5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.643 1.797 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.674 2.974 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.176 2.767 -8.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.148 1.592 -7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.217 0.075 -7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.171 1.267 -8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.821 -0.437 -9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.449 1.130 -10.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.047 -0.680 -10.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.601 0.529 -9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.021 -0.941 -9.032 1.00 0.00 H new ATOM 481 N LEU A 29 5.957 5.323 -7.114 1.00 0.00 N ATOM 482 CA LEU A 29 6.290 6.266 -8.138 1.00 0.00 C ATOM 483 C LEU A 29 6.675 5.460 -9.347 1.00 0.00 C ATOM 484 O LEU A 29 6.186 5.677 -10.456 1.00 0.00 O ATOM 485 CB LEU A 29 7.452 7.170 -7.702 1.00 0.00 C ATOM 486 CG LEU A 29 7.222 8.019 -6.448 1.00 0.00 C ATOM 487 CD1 LEU A 29 8.464 8.831 -6.126 1.00 0.00 C ATOM 488 CD2 LEU A 29 6.019 8.938 -6.626 1.00 0.00 C ATOM 0 H LEU A 29 6.714 5.105 -6.466 1.00 0.00 H new ATOM 0 HA LEU A 29 5.446 6.922 -8.349 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.328 6.543 -7.534 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.693 7.839 -8.528 1.00 0.00 H new ATOM 0 HG LEU A 29 7.016 7.347 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.286 9.429 -5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.303 8.158 -5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.696 9.489 -6.963 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.877 9.530 -5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.191 9.603 -7.472 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.128 8.339 -6.811 1.00 0.00 H new ATOM 500 N TRP A 30 7.518 4.495 -9.115 1.00 0.00 N ATOM 501 CA TRP A 30 7.960 3.608 -10.140 1.00 0.00 C ATOM 502 C TRP A 30 7.672 2.208 -9.711 1.00 0.00 C ATOM 503 O TRP A 30 6.669 1.649 -10.159 1.00 0.00 O ATOM 504 CB TRP A 30 9.442 3.800 -10.447 1.00 0.00 C ATOM 505 CG TRP A 30 9.759 5.171 -10.937 1.00 0.00 C ATOM 506 CD1 TRP A 30 9.487 5.676 -12.167 1.00 0.00 C ATOM 507 CD2 TRP A 30 10.399 6.217 -10.205 1.00 0.00 C ATOM 508 NE1 TRP A 30 9.924 6.973 -12.251 1.00 0.00 N ATOM 509 CE2 TRP A 30 10.485 7.331 -11.057 1.00 0.00 C ATOM 510 CE3 TRP A 30 10.906 6.317 -8.914 1.00 0.00 C ATOM 511 CZ2 TRP A 30 11.060 8.530 -10.654 1.00 0.00 C ATOM 512 CZ3 TRP A 30 11.475 7.505 -8.514 1.00 0.00 C ATOM 513 CH2 TRP A 30 11.548 8.595 -9.378 1.00 0.00 C ATOM 514 OXT TRP A 30 8.404 1.678 -8.849 1.00 0.00 O ATOM 0 H TRP A 30 7.919 4.304 -8.197 1.00 0.00 H new ATOM 0 HA TRP A 30 7.423 3.826 -11.063 1.00 0.00 H new ATOM 0 HB2 TRP A 30 10.024 3.597 -9.548 1.00 0.00 H new ATOM 0 HB3 TRP A 30 9.750 3.071 -11.197 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.998 5.135 -12.964 1.00 0.00 H new ATOM 0 HE1 TRP A 30 9.843 7.573 -13.072 1.00 0.00 H new ATOM 0 HE3 TRP A 30 10.854 5.477 -8.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.119 9.377 -11.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 11.871 7.593 -7.513 1.00 0.00 H new ATOM 0 HH2 TRP A 30 12.000 9.513 -9.032 1.00 0.00 H new TER 525 TRP A 30