USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 153 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 Set 1.1: A 7 THR OG1 : rot -67:sc= 1.14 USER MOD Set 1.2: A 9 SER OG : rot 79:sc= 1.06 USER MOD Single : A 1 LEU N :NH3+ -120:sc= 0.297 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= 0.594 (180deg=0.175) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 1.66 (180deg=1.49) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 9.224 -2.627 -11.852 1.00 0.00 N ATOM 2 CA LEU A 1 10.256 -2.620 -10.809 1.00 0.00 C ATOM 3 C LEU A 1 10.373 -4.048 -10.309 1.00 0.00 C ATOM 4 O LEU A 1 9.570 -4.868 -10.705 1.00 0.00 O ATOM 5 CB LEU A 1 9.833 -1.656 -9.673 1.00 0.00 C ATOM 6 CG LEU A 1 10.831 -1.433 -8.520 1.00 0.00 C ATOM 7 CD1 LEU A 1 12.129 -0.816 -9.027 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.208 -0.561 -7.441 1.00 0.00 C ATOM 0 H1 LEU A 1 9.636 -2.304 -12.750 1.00 0.00 H new ATOM 0 H2 LEU A 1 8.854 -3.592 -11.968 1.00 0.00 H new ATOM 0 H3 LEU A 1 8.449 -1.990 -11.578 1.00 0.00 H new ATOM 0 HA LEU A 1 11.218 -2.274 -11.186 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.613 -0.686 -10.119 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.902 -2.029 -9.245 1.00 0.00 H new ATOM 0 HG LEU A 1 11.070 -2.404 -8.087 1.00 0.00 H new ATOM 0 HD11 LEU A 1 12.813 -0.670 -8.191 1.00 0.00 H new ATOM 0 HD12 LEU A 1 12.587 -1.481 -9.759 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.917 0.146 -9.494 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.925 -0.413 -6.634 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.936 0.405 -7.866 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.316 -1.049 -7.049 1.00 0.00 H new ATOM 20 N VAL A 2 11.346 -4.337 -9.453 1.00 0.00 N ATOM 21 CA VAL A 2 11.557 -5.700 -8.925 1.00 0.00 C ATOM 22 C VAL A 2 10.650 -5.979 -7.718 1.00 0.00 C ATOM 23 O VAL A 2 10.819 -6.977 -6.991 1.00 0.00 O ATOM 24 CB VAL A 2 13.044 -5.935 -8.530 1.00 0.00 C ATOM 25 CG1 VAL A 2 13.945 -5.834 -9.753 1.00 0.00 C ATOM 26 CG2 VAL A 2 13.495 -4.942 -7.455 1.00 0.00 C ATOM 0 H VAL A 2 12.011 -3.648 -9.102 1.00 0.00 H new ATOM 0 HA VAL A 2 11.297 -6.392 -9.726 1.00 0.00 H new ATOM 0 HB VAL A 2 13.124 -6.941 -8.117 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.981 -6.001 -9.457 1.00 0.00 H new ATOM 0 HG12 VAL A 2 13.651 -6.586 -10.485 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.850 -4.842 -10.194 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.538 -5.131 -7.200 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.393 -3.925 -7.833 1.00 0.00 H new ATOM 0 HG23 VAL A 2 12.876 -5.062 -6.566 1.00 0.00 H new ATOM 36 N ARG A 3 9.698 -5.103 -7.515 1.00 0.00 N ATOM 37 CA ARG A 3 8.755 -5.201 -6.450 1.00 0.00 C ATOM 38 C ARG A 3 7.666 -4.192 -6.754 1.00 0.00 C ATOM 39 O ARG A 3 7.866 -3.323 -7.619 1.00 0.00 O ATOM 40 CB ARG A 3 9.452 -4.879 -5.114 1.00 0.00 C ATOM 41 CG ARG A 3 8.752 -5.413 -3.868 1.00 0.00 C ATOM 42 CD ARG A 3 8.532 -6.932 -3.956 1.00 0.00 C ATOM 43 NE ARG A 3 9.739 -7.654 -4.433 1.00 0.00 N ATOM 44 CZ ARG A 3 10.235 -8.791 -3.927 1.00 0.00 C ATOM 45 NH1 ARG A 3 9.687 -9.349 -2.838 1.00 0.00 N ATOM 46 NH2 ARG A 3 11.287 -9.367 -4.517 1.00 0.00 N ATOM 0 H ARG A 3 9.561 -4.283 -8.107 1.00 0.00 H new ATOM 0 HA ARG A 3 8.335 -6.203 -6.364 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.464 -5.284 -5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.545 -3.797 -5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.349 -5.181 -2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.792 -4.911 -3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.249 -7.312 -2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.700 -7.137 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 3 10.239 -7.245 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.885 -8.908 -2.387 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.072 -10.215 -2.460 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.704 -8.941 -5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.672 -10.233 -4.140 1.00 0.00 H new ATOM 60 N GLY A 4 6.545 -4.321 -6.108 1.00 0.00 N ATOM 61 CA GLY A 4 5.453 -3.422 -6.295 1.00 0.00 C ATOM 62 C GLY A 4 4.446 -3.669 -5.220 1.00 0.00 C ATOM 63 O GLY A 4 4.631 -4.590 -4.418 1.00 0.00 O ATOM 0 H GLY A 4 6.365 -5.062 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.801 -2.390 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.003 -3.571 -7.277 1.00 0.00 H new ATOM 67 N CYS A 5 3.403 -2.891 -5.181 1.00 0.00 N ATOM 68 CA CYS A 5 2.387 -3.054 -4.175 1.00 0.00 C ATOM 69 C CYS A 5 1.079 -2.682 -4.740 1.00 0.00 C ATOM 70 O CYS A 5 0.970 -1.734 -5.529 1.00 0.00 O ATOM 71 CB CYS A 5 2.702 -2.231 -2.935 1.00 0.00 C ATOM 72 SG CYS A 5 1.618 -2.559 -1.486 1.00 0.00 S ATOM 0 H CYS A 5 3.231 -2.131 -5.839 1.00 0.00 H new ATOM 0 HA CYS A 5 2.358 -4.099 -3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.736 -2.419 -2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.630 -1.174 -3.191 1.00 0.00 H new ATOM 77 N TRP A 6 0.090 -3.411 -4.343 1.00 0.00 N ATOM 78 CA TRP A 6 -1.228 -3.249 -4.816 1.00 0.00 C ATOM 79 C TRP A 6 -2.209 -3.686 -3.724 1.00 0.00 C ATOM 80 O TRP A 6 -2.075 -4.815 -3.161 1.00 0.00 O ATOM 81 CB TRP A 6 -1.325 -3.967 -6.180 1.00 0.00 C ATOM 82 CG TRP A 6 -2.493 -4.842 -6.426 1.00 0.00 C ATOM 83 CD1 TRP A 6 -2.594 -6.155 -6.108 1.00 0.00 C ATOM 84 CD2 TRP A 6 -3.685 -4.486 -7.095 1.00 0.00 C ATOM 85 NE1 TRP A 6 -3.808 -6.645 -6.532 1.00 0.00 N ATOM 86 CE2 TRP A 6 -4.497 -5.624 -7.147 1.00 0.00 C ATOM 87 CE3 TRP A 6 -4.142 -3.307 -7.648 1.00 0.00 C ATOM 88 CZ2 TRP A 6 -5.755 -5.608 -7.743 1.00 0.00 C ATOM 89 CZ3 TRP A 6 -5.376 -3.273 -8.232 1.00 0.00 C ATOM 90 CH2 TRP A 6 -6.179 -4.418 -8.280 1.00 0.00 C ATOM 0 H TRP A 6 0.189 -4.159 -3.657 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.505 -2.214 -5.014 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.309 -3.205 -6.960 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.425 -4.569 -6.304 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.836 -6.731 -5.598 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.141 -7.602 -6.411 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.529 -2.418 -7.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.371 -6.494 -7.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.737 -2.350 -8.662 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.151 -4.364 -8.748 1.00 0.00 H new ATOM 101 N THR A 7 -3.143 -2.799 -3.392 1.00 0.00 N ATOM 102 CA THR A 7 -4.030 -2.990 -2.282 1.00 0.00 C ATOM 103 C THR A 7 -5.129 -3.935 -2.684 1.00 0.00 C ATOM 104 O THR A 7 -5.754 -3.789 -3.752 1.00 0.00 O ATOM 105 CB THR A 7 -4.641 -1.632 -1.736 1.00 0.00 C ATOM 106 OG1 THR A 7 -5.703 -1.146 -2.579 1.00 0.00 O ATOM 107 CG2 THR A 7 -3.552 -0.546 -1.650 1.00 0.00 C ATOM 0 H THR A 7 -3.295 -1.926 -3.898 1.00 0.00 H new ATOM 0 HA THR A 7 -3.447 -3.414 -1.464 1.00 0.00 H new ATOM 0 HB THR A 7 -5.043 -1.843 -0.745 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.335 -0.875 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.989 0.379 -1.274 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.762 -0.875 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.133 -0.372 -2.641 1.00 0.00 H new ATOM 115 N LYS A 8 -5.336 -4.915 -1.867 1.00 0.00 N ATOM 116 CA LYS A 8 -6.319 -5.901 -2.121 1.00 0.00 C ATOM 117 C LYS A 8 -7.485 -5.574 -1.245 1.00 0.00 C ATOM 118 O LYS A 8 -7.442 -5.756 -0.032 1.00 0.00 O ATOM 119 CB LYS A 8 -5.717 -7.271 -1.827 1.00 0.00 C ATOM 120 CG LYS A 8 -4.440 -7.483 -2.629 1.00 0.00 C ATOM 121 CD LYS A 8 -3.666 -8.707 -2.210 1.00 0.00 C ATOM 122 CE LYS A 8 -2.333 -8.759 -2.947 1.00 0.00 C ATOM 123 NZ LYS A 8 -1.498 -7.539 -2.684 1.00 0.00 N ATOM 0 H LYS A 8 -4.820 -5.050 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.654 -5.920 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.502 -7.358 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.439 -8.051 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.693 -7.567 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.803 -6.605 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.495 -8.688 -1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.245 -9.605 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.783 -9.648 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.514 -8.851 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.522 -7.711 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.892 -6.730 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.500 -7.330 -1.665 1.00 0.00 H new ATOM 137 N SER A 9 -8.473 -5.037 -1.860 1.00 0.00 N ATOM 138 CA SER A 9 -9.621 -4.524 -1.209 1.00 0.00 C ATOM 139 C SER A 9 -10.750 -4.515 -2.216 1.00 0.00 C ATOM 140 O SER A 9 -10.639 -5.153 -3.266 1.00 0.00 O ATOM 141 CB SER A 9 -9.282 -3.092 -0.723 1.00 0.00 C ATOM 142 OG SER A 9 -8.607 -2.336 -1.749 1.00 0.00 O ATOM 0 H SER A 9 -8.505 -4.939 -2.875 1.00 0.00 H new ATOM 0 HA SER A 9 -9.921 -5.125 -0.350 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.198 -2.578 -0.433 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.652 -3.147 0.165 1.00 0.00 H new ATOM 0 HG SER A 9 -9.262 -2.014 -2.403 1.00 0.00 H new ATOM 148 N TYR A 10 -11.816 -3.830 -1.920 1.00 0.00 N ATOM 149 CA TYR A 10 -12.886 -3.689 -2.856 1.00 0.00 C ATOM 150 C TYR A 10 -13.381 -2.246 -2.796 1.00 0.00 C ATOM 151 O TYR A 10 -13.979 -1.842 -1.808 1.00 0.00 O ATOM 152 CB TYR A 10 -14.022 -4.682 -2.559 1.00 0.00 C ATOM 153 CG TYR A 10 -15.153 -4.643 -3.569 1.00 0.00 C ATOM 154 CD1 TYR A 10 -15.004 -5.219 -4.824 1.00 0.00 C ATOM 155 CD2 TYR A 10 -16.363 -4.027 -3.271 1.00 0.00 C ATOM 156 CE1 TYR A 10 -16.025 -5.184 -5.753 1.00 0.00 C ATOM 157 CE2 TYR A 10 -17.390 -3.987 -4.195 1.00 0.00 C ATOM 158 CZ TYR A 10 -17.216 -4.567 -5.433 1.00 0.00 C ATOM 159 OH TYR A 10 -18.235 -4.529 -6.356 1.00 0.00 O ATOM 0 H TYR A 10 -11.965 -3.357 -1.028 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.531 -3.916 -3.861 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.610 -5.691 -2.528 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.425 -4.472 -1.568 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.073 -5.703 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.503 -3.572 -2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -15.892 -5.637 -6.724 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.324 -3.504 -3.948 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.005 -4.059 -5.974 1.00 0.00 H new ATOM 169 N PRO A 11 -13.074 -1.440 -3.817 1.00 0.00 N ATOM 170 CA PRO A 11 -12.281 -1.867 -4.958 1.00 0.00 C ATOM 171 C PRO A 11 -10.777 -1.968 -4.652 1.00 0.00 C ATOM 172 O PRO A 11 -10.258 -1.293 -3.752 1.00 0.00 O ATOM 173 CB PRO A 11 -12.525 -0.788 -6.012 1.00 0.00 C ATOM 174 CG PRO A 11 -13.576 0.110 -5.439 1.00 0.00 C ATOM 175 CD PRO A 11 -13.488 -0.048 -3.950 1.00 0.00 C ATOM 0 HA PRO A 11 -12.573 -2.869 -5.273 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.610 -0.234 -6.224 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.857 -1.228 -6.953 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.406 1.146 -5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.566 -0.166 -5.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.764 0.637 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.444 0.142 -3.462 1.00 0.00 H new ATOM 183 N PRO A 12 -10.095 -2.863 -5.346 1.00 0.00 N ATOM 184 CA PRO A 12 -8.655 -3.031 -5.230 1.00 0.00 C ATOM 185 C PRO A 12 -7.920 -2.035 -6.139 1.00 0.00 C ATOM 186 O PRO A 12 -8.359 -1.769 -7.267 1.00 0.00 O ATOM 187 CB PRO A 12 -8.440 -4.475 -5.687 1.00 0.00 C ATOM 188 CG PRO A 12 -9.584 -4.787 -6.606 1.00 0.00 C ATOM 189 CD PRO A 12 -10.688 -3.799 -6.305 1.00 0.00 C ATOM 0 HA PRO A 12 -8.271 -2.845 -4.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.485 -4.585 -6.200 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.425 -5.156 -4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.272 -4.709 -7.647 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.931 -5.809 -6.453 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.018 -3.285 -7.208 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.562 -4.297 -5.885 1.00 0.00 H new ATOM 197 N LYS A 13 -6.835 -1.476 -5.656 1.00 0.00 N ATOM 198 CA LYS A 13 -6.129 -0.438 -6.380 1.00 0.00 C ATOM 199 C LYS A 13 -4.632 -0.515 -5.983 1.00 0.00 C ATOM 200 O LYS A 13 -4.338 -0.934 -4.905 1.00 0.00 O ATOM 201 CB LYS A 13 -6.824 0.898 -5.998 1.00 0.00 C ATOM 202 CG LYS A 13 -6.414 2.173 -6.740 1.00 0.00 C ATOM 203 CD LYS A 13 -5.112 2.757 -6.230 1.00 0.00 C ATOM 204 CE LYS A 13 -5.270 3.312 -4.816 1.00 0.00 C ATOM 205 NZ LYS A 13 -4.004 3.823 -4.275 1.00 0.00 N ATOM 0 H LYS A 13 -6.418 -1.723 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.162 -0.540 -7.465 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.897 0.765 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.658 1.066 -4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.317 1.954 -7.803 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.205 2.917 -6.639 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.339 1.989 -6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.780 3.550 -6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.010 4.113 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.653 2.529 -4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.141 4.111 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.280 3.078 -4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.693 4.643 -4.834 1.00 0.00 H new ATOM 219 N PRO A 14 -3.659 -0.191 -6.871 1.00 0.00 N ATOM 220 CA PRO A 14 -2.223 -0.268 -6.521 1.00 0.00 C ATOM 221 C PRO A 14 -1.849 0.551 -5.242 1.00 0.00 C ATOM 222 O PRO A 14 -2.520 1.524 -4.910 1.00 0.00 O ATOM 223 CB PRO A 14 -1.520 0.306 -7.759 1.00 0.00 C ATOM 224 CG PRO A 14 -2.590 0.986 -8.546 1.00 0.00 C ATOM 225 CD PRO A 14 -3.848 0.223 -8.269 1.00 0.00 C ATOM 0 HA PRO A 14 -1.929 -1.289 -6.279 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.736 1.008 -7.475 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.046 -0.483 -8.342 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.692 2.029 -8.247 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.356 0.981 -9.611 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.736 0.843 -8.393 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.960 -0.632 -8.935 1.00 0.00 H new ATOM 233 N CYS A 15 -0.747 0.187 -4.543 1.00 0.00 N ATOM 234 CA CYS A 15 -0.327 0.894 -3.302 1.00 0.00 C ATOM 235 C CYS A 15 0.364 2.206 -3.619 1.00 0.00 C ATOM 236 O CYS A 15 0.936 2.870 -2.768 1.00 0.00 O ATOM 237 CB CYS A 15 0.623 0.032 -2.586 1.00 0.00 C ATOM 238 SG CYS A 15 -0.050 -1.476 -1.846 1.00 0.00 S ATOM 0 H CYS A 15 -0.136 -0.584 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.212 1.106 -2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.414 -0.253 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.089 0.621 -1.796 1.00 0.00 H new ATOM 243 N PHE A 16 0.312 2.517 -4.829 1.00 0.00 N ATOM 244 CA PHE A 16 0.859 3.731 -5.365 1.00 0.00 C ATOM 245 C PHE A 16 -0.225 4.776 -5.299 1.00 0.00 C ATOM 246 O PHE A 16 -1.329 4.564 -5.844 1.00 0.00 O ATOM 247 CB PHE A 16 1.349 3.523 -6.806 1.00 0.00 C ATOM 248 CG PHE A 16 2.480 2.526 -6.928 1.00 0.00 C ATOM 249 CD1 PHE A 16 3.791 2.919 -6.708 1.00 0.00 C ATOM 250 CD2 PHE A 16 2.233 1.200 -7.259 1.00 0.00 C ATOM 251 CE1 PHE A 16 4.830 2.012 -6.816 1.00 0.00 C ATOM 252 CE2 PHE A 16 3.267 0.291 -7.369 1.00 0.00 C ATOM 253 CZ PHE A 16 4.567 0.697 -7.146 1.00 0.00 C ATOM 0 H PHE A 16 -0.128 1.925 -5.534 1.00 0.00 H new ATOM 0 HA PHE A 16 1.726 4.050 -4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.513 3.187 -7.419 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.676 4.481 -7.211 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.004 3.946 -6.449 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.218 0.875 -7.433 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.847 2.332 -6.642 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.058 -0.736 -7.629 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.377 -0.012 -7.229 1.00 0.00 H new ATOM 263 N VAL A 17 0.068 5.873 -4.582 1.00 0.00 N ATOM 264 CA VAL A 17 -0.886 6.947 -4.296 1.00 0.00 C ATOM 265 C VAL A 17 -1.866 6.437 -3.221 1.00 0.00 C ATOM 266 O VAL A 17 -2.035 5.232 -3.060 1.00 0.00 O ATOM 267 CB VAL A 17 -1.645 7.459 -5.592 1.00 0.00 C ATOM 268 CG1 VAL A 17 -2.635 8.580 -5.283 1.00 0.00 C ATOM 269 CG2 VAL A 17 -0.648 7.934 -6.647 1.00 0.00 C ATOM 0 H VAL A 17 0.991 6.037 -4.180 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.343 7.817 -3.927 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.212 6.611 -5.977 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.128 8.894 -6.203 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.383 8.221 -4.576 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.102 9.426 -4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.188 8.281 -7.528 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.051 8.751 -6.242 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.008 7.109 -6.925 1.00 0.00 H new ATOM 279 N ARG A 18 -2.430 7.325 -2.450 1.00 0.00 N ATOM 280 CA ARG A 18 -3.387 6.933 -1.444 1.00 0.00 C ATOM 281 C ARG A 18 -4.689 6.541 -2.138 1.00 0.00 C ATOM 282 O ARG A 18 -5.456 7.440 -2.506 1.00 0.00 O ATOM 283 CB ARG A 18 -3.571 8.067 -0.386 1.00 0.00 C ATOM 284 CG ARG A 18 -4.500 7.730 0.799 1.00 0.00 C ATOM 285 CD ARG A 18 -5.980 7.947 0.480 1.00 0.00 C ATOM 286 NE ARG A 18 -6.339 9.389 0.417 1.00 0.00 N ATOM 287 CZ ARG A 18 -6.927 10.002 -0.635 1.00 0.00 C ATOM 288 NH1 ARG A 18 -6.934 9.432 -1.833 1.00 0.00 N ATOM 289 NH2 ARG A 18 -7.421 11.240 -0.493 1.00 0.00 N ATOM 290 OXT ARG A 18 -4.916 5.344 -2.340 1.00 0.00 O ATOM 0 H ARG A 18 -2.246 8.327 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.028 6.066 -0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.591 8.333 0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.962 8.950 -0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.346 6.691 1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.225 8.345 1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.217 7.474 -0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.589 7.456 1.239 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.124 9.962 1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.493 8.522 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.381 9.904 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.353 11.716 0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.865 11.706 -1.284 1.00 0.00 H new TER 304 ARG A 18