USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ -103:sc= 0.209 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.0385 K(o=-0.038,f=-0.89) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.577 9.955 -4.522 1.00 0.00 N ATOM 2 CA ARG A 1 -10.878 8.546 -4.697 1.00 0.00 C ATOM 3 C ARG A 1 -10.906 7.930 -3.320 1.00 0.00 C ATOM 4 O ARG A 1 -10.372 8.524 -2.371 1.00 0.00 O ATOM 5 CB ARG A 1 -9.752 7.858 -5.499 1.00 0.00 C ATOM 6 CG ARG A 1 -10.110 6.470 -6.040 1.00 0.00 C ATOM 7 CD ARG A 1 -8.875 5.695 -6.497 1.00 0.00 C ATOM 8 NE ARG A 1 -8.134 5.094 -5.358 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.798 4.870 -5.319 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.012 5.262 -6.321 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.259 4.235 -4.273 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.448 10.512 -4.632 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.184 10.111 -3.572 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.883 10.253 -5.237 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.823 8.426 -5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.476 8.499 -6.336 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.872 7.769 -4.862 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.628 5.903 -5.267 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.802 6.575 -6.876 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.178 4.907 -7.187 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.212 6.363 -7.047 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.676 4.828 -4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.414 5.737 -7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.008 5.088 -6.280 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.853 3.920 -3.506 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.254 4.066 -4.242 1.00 0.00 H new ATOM 25 N ASP A 2 -11.534 6.794 -3.185 1.00 0.00 N ATOM 26 CA ASP A 2 -11.458 6.050 -1.969 1.00 0.00 C ATOM 27 C ASP A 2 -10.066 5.497 -1.873 1.00 0.00 C ATOM 28 O ASP A 2 -9.638 4.674 -2.697 1.00 0.00 O ATOM 29 CB ASP A 2 -12.478 4.924 -1.928 1.00 0.00 C ATOM 30 CG ASP A 2 -12.378 4.114 -0.656 1.00 0.00 C ATOM 31 OD1 ASP A 2 -12.831 4.597 0.408 1.00 0.00 O ATOM 32 OD2 ASP A 2 -11.850 2.995 -0.686 1.00 0.00 O ATOM 0 H ASP A 2 -12.107 6.365 -3.912 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.683 6.702 -1.125 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.481 5.341 -2.014 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.330 4.269 -2.787 1.00 0.00 H new ATOM 37 N CYS A 3 -9.336 6.020 -0.965 1.00 0.00 N ATOM 38 CA CYS A 3 -7.980 5.646 -0.777 1.00 0.00 C ATOM 39 C CYS A 3 -7.549 6.028 0.599 1.00 0.00 C ATOM 40 O CYS A 3 -8.261 6.758 1.299 1.00 0.00 O ATOM 41 CB CYS A 3 -7.097 6.319 -1.822 1.00 0.00 C ATOM 42 SG CYS A 3 -7.165 8.147 -1.834 1.00 0.00 S ATOM 0 H CYS A 3 -9.666 6.735 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.882 4.567 -0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.065 6.010 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.385 5.954 -2.808 1.00 0.00 H new ATOM 47 N GLN A 4 -6.406 5.565 0.990 1.00 0.00 N ATOM 48 CA GLN A 4 -5.916 5.832 2.297 1.00 0.00 C ATOM 49 C GLN A 4 -4.625 6.583 2.207 1.00 0.00 C ATOM 50 O GLN A 4 -4.003 6.651 1.126 1.00 0.00 O ATOM 51 CB GLN A 4 -5.719 4.541 3.060 1.00 0.00 C ATOM 52 CG GLN A 4 -4.573 3.689 2.562 1.00 0.00 C ATOM 53 CD GLN A 4 -4.383 2.456 3.380 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.696 2.426 4.568 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.841 1.450 2.773 1.00 0.00 N ATOM 0 H GLN A 4 -5.790 4.993 0.412 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.646 6.439 2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.551 4.776 4.111 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.639 3.958 3.007 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.756 3.409 1.525 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.655 4.276 2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.598 1.521 1.785 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.657 0.586 3.283 1.00 0.00 H new ATOM 64 N GLU A 5 -4.226 7.112 3.316 1.00 0.00 N ATOM 65 CA GLU A 5 -3.017 7.866 3.446 1.00 0.00 C ATOM 66 C GLU A 5 -1.784 7.036 3.188 1.00 0.00 C ATOM 67 O GLU A 5 -1.828 5.796 3.148 1.00 0.00 O ATOM 68 CB GLU A 5 -2.988 8.511 4.801 1.00 0.00 C ATOM 69 CG GLU A 5 -4.009 9.591 4.907 1.00 0.00 C ATOM 70 CD GLU A 5 -3.655 10.819 4.133 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.975 11.712 4.688 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.026 10.916 2.945 1.00 0.00 O ATOM 0 H GLU A 5 -4.749 7.030 4.188 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.007 8.641 2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.170 7.759 5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.997 8.924 4.988 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.967 9.211 4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.139 9.856 5.956 1.00 0.00 H new ATOM 79 N LYS A 6 -0.698 7.714 3.021 1.00 0.00 N ATOM 80 CA LYS A 6 0.524 7.064 2.642 1.00 0.00 C ATOM 81 C LYS A 6 1.168 6.347 3.811 1.00 0.00 C ATOM 82 O LYS A 6 1.426 5.158 3.735 1.00 0.00 O ATOM 83 CB LYS A 6 1.485 8.029 1.879 1.00 0.00 C ATOM 84 CG LYS A 6 2.435 8.907 2.667 1.00 0.00 C ATOM 85 CD LYS A 6 2.796 10.152 1.852 1.00 0.00 C ATOM 86 CE LYS A 6 4.020 10.862 2.343 1.00 0.00 C ATOM 87 NZ LYS A 6 4.300 12.083 1.568 1.00 0.00 N ATOM 0 H LYS A 6 -0.626 8.724 3.140 1.00 0.00 H new ATOM 0 HA LYS A 6 0.276 6.281 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.086 7.424 1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.869 8.684 1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.974 9.201 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.338 8.349 2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.948 9.863 0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.954 10.844 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.891 11.122 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.877 10.191 2.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.155 12.543 1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.449 11.834 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.494 12.736 1.645 1.00 0.00 H new ATOM 101 N TRP A 7 1.287 7.016 4.923 1.00 0.00 N ATOM 102 CA TRP A 7 1.987 6.466 6.088 1.00 0.00 C ATOM 103 C TRP A 7 1.139 5.462 6.884 1.00 0.00 C ATOM 104 O TRP A 7 1.420 5.192 8.062 1.00 0.00 O ATOM 105 CB TRP A 7 2.456 7.597 6.990 1.00 0.00 C ATOM 106 CG TRP A 7 3.419 8.527 6.327 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.165 9.786 5.891 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.788 8.264 5.999 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.290 10.327 5.343 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.298 9.420 5.392 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.629 7.173 6.167 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.610 9.518 4.954 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.933 7.269 5.727 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.410 8.433 5.129 1.00 0.00 C ATOM 0 H TRP A 7 0.910 7.953 5.064 1.00 0.00 H new ATOM 0 HA TRP A 7 2.846 5.911 5.711 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.589 8.165 7.328 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.925 7.173 7.878 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.211 10.287 5.967 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.363 11.268 4.956 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.270 6.267 6.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.982 10.421 4.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.597 6.426 5.849 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.437 8.474 4.797 1.00 0.00 H new ATOM 125 N GLU A 8 0.145 4.897 6.241 1.00 0.00 N ATOM 126 CA GLU A 8 -0.727 3.920 6.844 1.00 0.00 C ATOM 127 C GLU A 8 -0.098 2.543 6.765 1.00 0.00 C ATOM 128 O GLU A 8 0.963 2.383 6.177 1.00 0.00 O ATOM 129 CB GLU A 8 -2.075 3.921 6.154 1.00 0.00 C ATOM 130 CG GLU A 8 -2.852 5.200 6.339 1.00 0.00 C ATOM 131 CD GLU A 8 -3.164 5.486 7.786 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.115 4.874 8.332 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.485 6.339 8.408 1.00 0.00 O ATOM 0 H GLU A 8 -0.083 5.107 5.269 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.874 4.180 7.892 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.927 3.747 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.668 3.089 6.533 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.281 6.031 5.923 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.783 5.140 5.776 1.00 0.00 H new ATOM 140 N TYR A 9 -0.791 1.546 7.289 1.00 0.00 N ATOM 141 CA TYR A 9 -0.256 0.181 7.359 1.00 0.00 C ATOM 142 C TYR A 9 -0.036 -0.430 5.970 1.00 0.00 C ATOM 143 O TYR A 9 0.766 -1.340 5.818 1.00 0.00 O ATOM 144 CB TYR A 9 -1.149 -0.722 8.221 1.00 0.00 C ATOM 145 CG TYR A 9 -1.336 -0.220 9.638 1.00 0.00 C ATOM 146 CD1 TYR A 9 -0.294 -0.250 10.547 1.00 0.00 C ATOM 147 CD2 TYR A 9 -2.556 0.281 10.063 1.00 0.00 C ATOM 148 CE1 TYR A 9 -0.461 0.207 11.833 1.00 0.00 C ATOM 149 CE2 TYR A 9 -2.728 0.741 11.349 1.00 0.00 C ATOM 150 CZ TYR A 9 -1.674 0.699 12.228 1.00 0.00 C ATOM 151 OH TYR A 9 -1.830 1.155 13.509 1.00 0.00 O ATOM 0 H TYR A 9 -1.729 1.649 7.676 1.00 0.00 H new ATOM 0 HA TYR A 9 0.722 0.250 7.836 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.126 -0.813 7.745 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.716 -1.722 8.253 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.666 -0.639 10.242 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.386 0.311 9.373 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.364 0.177 12.529 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.684 1.132 11.664 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.749 1.473 13.633 1.00 0.00 H new ATOM 161 N CYS A 10 -0.809 0.046 4.985 1.00 0.00 N ATOM 162 CA CYS A 10 -0.659 -0.314 3.555 1.00 0.00 C ATOM 163 C CYS A 10 -1.124 -1.754 3.246 1.00 0.00 C ATOM 164 O CYS A 10 -1.130 -2.194 2.095 1.00 0.00 O ATOM 165 CB CYS A 10 0.805 -0.060 3.057 1.00 0.00 C ATOM 166 SG CYS A 10 1.095 -0.384 1.265 1.00 0.00 S ATOM 0 H CYS A 10 -1.571 0.703 5.154 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.324 0.345 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.069 0.976 3.269 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.482 -0.687 3.637 1.00 0.00 H new ATOM 171 N ILE A 11 -1.586 -2.451 4.243 1.00 0.00 N ATOM 172 CA ILE A 11 -1.970 -3.830 4.069 1.00 0.00 C ATOM 173 C ILE A 11 -3.456 -4.023 3.836 1.00 0.00 C ATOM 174 O ILE A 11 -4.281 -3.231 4.288 1.00 0.00 O ATOM 175 CB ILE A 11 -1.438 -4.765 5.207 1.00 0.00 C ATOM 176 CG1 ILE A 11 -1.572 -4.138 6.626 1.00 0.00 C ATOM 177 CG2 ILE A 11 0.001 -5.171 4.934 1.00 0.00 C ATOM 178 CD1 ILE A 11 -2.990 -3.929 7.128 1.00 0.00 C ATOM 0 H ILE A 11 -1.708 -2.090 5.189 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.474 -4.138 3.149 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.070 -5.653 5.201 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.047 -4.777 7.336 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.062 -3.175 6.626 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.354 -5.820 5.735 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.055 -5.704 3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.628 -4.280 4.886 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.962 -3.488 8.124 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.521 -3.261 6.450 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.506 -4.888 7.171 1.00 0.00 H new ATOM 190 N VAL A 12 -3.776 -5.056 3.095 1.00 0.00 N ATOM 191 CA VAL A 12 -5.144 -5.440 2.825 1.00 0.00 C ATOM 192 C VAL A 12 -5.288 -6.943 3.121 1.00 0.00 C ATOM 193 O VAL A 12 -5.110 -7.784 2.229 1.00 0.00 O ATOM 194 CB VAL A 12 -5.571 -5.156 1.341 1.00 0.00 C ATOM 195 CG1 VAL A 12 -7.027 -5.547 1.096 1.00 0.00 C ATOM 196 CG2 VAL A 12 -5.343 -3.693 0.961 1.00 0.00 C ATOM 0 H VAL A 12 -3.085 -5.664 2.655 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.797 -4.843 3.462 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.939 -5.774 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.290 -5.338 0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.157 -6.611 1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.674 -4.972 1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.650 -3.534 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.931 -3.051 1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.286 -3.450 1.067 1.00 0.00 H new ATOM 206 N PRO A 13 -5.498 -7.311 4.393 1.00 0.00 N ATOM 207 CA PRO A 13 -5.654 -8.713 4.779 1.00 0.00 C ATOM 208 C PRO A 13 -7.119 -9.153 4.763 1.00 0.00 C ATOM 209 O PRO A 13 -7.440 -10.345 4.778 1.00 0.00 O ATOM 210 CB PRO A 13 -5.115 -8.712 6.199 1.00 0.00 C ATOM 211 CG PRO A 13 -5.458 -7.353 6.750 1.00 0.00 C ATOM 212 CD PRO A 13 -5.538 -6.408 5.571 1.00 0.00 C ATOM 0 HA PRO A 13 -5.146 -9.401 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.570 -9.504 6.793 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.038 -8.882 6.212 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.406 -7.382 7.287 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.700 -7.022 7.460 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.454 -5.818 5.592 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.706 -5.704 5.565 1.00 0.00 H new ATOM 220 N ILE A 14 -7.985 -8.178 4.711 1.00 0.00 N ATOM 221 CA ILE A 14 -9.401 -8.359 4.736 1.00 0.00 C ATOM 222 C ILE A 14 -9.960 -7.404 3.718 1.00 0.00 C ATOM 223 O ILE A 14 -9.423 -6.287 3.560 1.00 0.00 O ATOM 224 CB ILE A 14 -9.986 -8.014 6.153 1.00 0.00 C ATOM 225 CG1 ILE A 14 -9.366 -8.914 7.235 1.00 0.00 C ATOM 226 CG2 ILE A 14 -11.517 -8.126 6.180 1.00 0.00 C ATOM 227 CD1 ILE A 14 -9.817 -8.596 8.639 1.00 0.00 C ATOM 0 H ILE A 14 -7.707 -7.199 4.648 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.662 -9.394 4.517 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.724 -6.978 6.366 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -9.613 -9.952 7.013 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.281 -8.827 7.186 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.882 -7.880 7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.945 -7.434 5.455 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -11.812 -9.144 5.927 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.333 -9.276 9.340 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.546 -7.569 8.884 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.899 -8.712 8.709 1.00 0.00 H new ATOM 239 N LEU A 15 -10.967 -7.824 3.002 1.00 0.00 N ATOM 240 CA LEU A 15 -11.593 -6.977 2.029 1.00 0.00 C ATOM 241 C LEU A 15 -12.258 -5.813 2.766 1.00 0.00 C ATOM 242 O LEU A 15 -12.897 -6.007 3.803 1.00 0.00 O ATOM 243 CB LEU A 15 -12.612 -7.777 1.202 1.00 0.00 C ATOM 244 CG LEU A 15 -13.242 -7.053 0.011 1.00 0.00 C ATOM 245 CD1 LEU A 15 -12.182 -6.665 -1.014 1.00 0.00 C ATOM 246 CD2 LEU A 15 -14.318 -7.914 -0.631 1.00 0.00 C ATOM 0 H LEU A 15 -11.373 -8.757 3.077 1.00 0.00 H new ATOM 0 HA LEU A 15 -10.853 -6.585 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -12.121 -8.677 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -13.413 -8.101 1.867 1.00 0.00 H new ATOM 0 HG LEU A 15 -13.707 -6.138 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.656 -6.152 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -11.451 -6.003 -0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.680 -7.562 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -14.754 -7.381 -1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -13.877 -8.848 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -15.096 -8.131 0.101 1.00 0.00 H new ATOM 258 N GLY A 16 -12.069 -4.630 2.268 1.00 0.00 N ATOM 259 CA GLY A 16 -12.584 -3.451 2.919 1.00 0.00 C ATOM 260 C GLY A 16 -11.462 -2.497 3.234 1.00 0.00 C ATOM 261 O GLY A 16 -11.688 -1.363 3.650 1.00 0.00 O ATOM 0 H GLY A 16 -11.558 -4.448 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.316 -2.963 2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.102 -3.730 3.837 1.00 0.00 H new ATOM 265 N PHE A 17 -10.254 -2.952 3.011 1.00 0.00 N ATOM 266 CA PHE A 17 -9.084 -2.109 3.094 1.00 0.00 C ATOM 267 C PHE A 17 -8.753 -1.697 1.684 1.00 0.00 C ATOM 268 O PHE A 17 -8.987 -2.472 0.748 1.00 0.00 O ATOM 269 CB PHE A 17 -7.899 -2.838 3.756 1.00 0.00 C ATOM 270 CG PHE A 17 -8.056 -3.081 5.237 1.00 0.00 C ATOM 271 CD1 PHE A 17 -8.841 -4.119 5.717 1.00 0.00 C ATOM 272 CD2 PHE A 17 -7.413 -2.262 6.148 1.00 0.00 C ATOM 273 CE1 PHE A 17 -8.980 -4.330 7.074 1.00 0.00 C ATOM 274 CE2 PHE A 17 -7.549 -2.468 7.505 1.00 0.00 C ATOM 275 CZ PHE A 17 -8.333 -3.503 7.968 1.00 0.00 C ATOM 0 H PHE A 17 -10.052 -3.921 2.766 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.283 -1.239 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -7.756 -3.797 3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -6.993 -2.254 3.591 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.349 -4.770 5.021 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.796 -1.450 5.792 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.594 -5.141 7.435 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.042 -1.819 8.204 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.440 -3.666 9.030 1.00 0.00 H new ATOM 285 N VAL A 18 -8.250 -0.521 1.506 1.00 0.00 N ATOM 286 CA VAL A 18 -8.043 -0.009 0.173 1.00 0.00 C ATOM 287 C VAL A 18 -6.574 0.325 -0.059 1.00 0.00 C ATOM 288 O VAL A 18 -5.813 0.490 0.889 1.00 0.00 O ATOM 289 CB VAL A 18 -8.928 1.260 -0.062 1.00 0.00 C ATOM 290 CG1 VAL A 18 -8.490 2.419 0.818 1.00 0.00 C ATOM 291 CG2 VAL A 18 -8.970 1.670 -1.529 1.00 0.00 C ATOM 0 H VAL A 18 -7.972 0.110 2.258 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.335 -0.782 -0.538 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.944 0.989 0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.128 3.282 0.627 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.573 2.132 1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.455 2.676 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.596 2.555 -1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.960 1.894 -1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.384 0.855 -2.123 1.00 0.00 H new ATOM 301 N TYR A 19 -6.195 0.381 -1.314 1.00 0.00 N ATOM 302 CA TYR A 19 -4.880 0.803 -1.722 1.00 0.00 C ATOM 303 C TYR A 19 -4.702 2.280 -1.363 1.00 0.00 C ATOM 304 O TYR A 19 -5.693 3.052 -1.335 1.00 0.00 O ATOM 305 CB TYR A 19 -4.728 0.625 -3.238 1.00 0.00 C ATOM 306 CG TYR A 19 -4.878 -0.802 -3.722 1.00 0.00 C ATOM 307 CD1 TYR A 19 -3.791 -1.655 -3.762 1.00 0.00 C ATOM 308 CD2 TYR A 19 -6.104 -1.290 -4.150 1.00 0.00 C ATOM 309 CE1 TYR A 19 -3.918 -2.948 -4.210 1.00 0.00 C ATOM 310 CE2 TYR A 19 -6.238 -2.585 -4.597 1.00 0.00 C ATOM 311 CZ TYR A 19 -5.141 -3.409 -4.623 1.00 0.00 C ATOM 312 OH TYR A 19 -5.267 -4.696 -5.087 1.00 0.00 O ATOM 0 H TYR A 19 -6.804 0.130 -2.092 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.126 0.202 -1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.471 1.245 -3.740 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.748 0.996 -3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.825 -1.299 -3.435 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.968 -0.643 -4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.057 -3.599 -4.237 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.200 -2.950 -4.925 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.199 -4.863 -5.338 1.00 0.00 H new ATOM 322 N CYS A 20 -3.485 2.683 -1.092 1.00 0.00 N ATOM 323 CA CYS A 20 -3.211 4.051 -0.738 1.00 0.00 C ATOM 324 C CYS A 20 -3.483 4.984 -1.913 1.00 0.00 C ATOM 325 O CYS A 20 -3.574 4.541 -3.080 1.00 0.00 O ATOM 326 CB CYS A 20 -1.787 4.234 -0.137 1.00 0.00 C ATOM 327 SG CYS A 20 -0.393 3.641 -1.169 1.00 0.00 S ATOM 0 H CYS A 20 -2.664 2.077 -1.111 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.901 4.330 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.635 5.294 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.750 3.715 0.821 1.00 0.00 H new ATOM 332 N CYS A 21 -3.712 6.227 -1.587 1.00 0.00 N ATOM 333 CA CYS A 21 -4.009 7.284 -2.565 1.00 0.00 C ATOM 334 C CYS A 21 -2.993 7.355 -3.722 1.00 0.00 C ATOM 335 O CYS A 21 -1.834 6.956 -3.573 1.00 0.00 O ATOM 336 CB CYS A 21 -4.152 8.631 -1.851 1.00 0.00 C ATOM 337 SG CYS A 21 -5.573 8.716 -0.704 1.00 0.00 S ATOM 0 H CYS A 21 -3.701 6.558 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.958 7.028 -3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.237 8.835 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.254 9.418 -2.598 1.00 0.00 H new ATOM 342 N PRO A 22 -3.436 7.835 -4.907 1.00 0.00 N ATOM 343 CA PRO A 22 -2.579 7.917 -6.084 1.00 0.00 C ATOM 344 C PRO A 22 -1.390 8.839 -5.865 1.00 0.00 C ATOM 345 O PRO A 22 -1.506 9.887 -5.208 1.00 0.00 O ATOM 346 CB PRO A 22 -3.500 8.444 -7.192 1.00 0.00 C ATOM 347 CG PRO A 22 -4.650 9.067 -6.484 1.00 0.00 C ATOM 348 CD PRO A 22 -4.798 8.331 -5.186 1.00 0.00 C ATOM 0 HA PRO A 22 -2.140 6.951 -6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.984 9.171 -7.820 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.831 7.637 -7.845 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.470 10.128 -6.310 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.560 8.991 -7.079 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.156 8.987 -4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.513 7.512 -5.269 1.00 0.00 H new ATOM 356 N GLY A 23 -0.254 8.426 -6.368 1.00 0.00 N ATOM 357 CA GLY A 23 0.953 9.201 -6.229 1.00 0.00 C ATOM 358 C GLY A 23 1.811 8.689 -5.109 1.00 0.00 C ATOM 359 O GLY A 23 2.897 9.222 -4.836 1.00 0.00 O ATOM 0 H GLY A 23 -0.140 7.552 -6.881 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.515 9.171 -7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.697 10.244 -6.045 1.00 0.00 H new ATOM 363 N LEU A 24 1.334 7.666 -4.444 1.00 0.00 N ATOM 364 CA LEU A 24 2.057 7.089 -3.349 1.00 0.00 C ATOM 365 C LEU A 24 2.506 5.707 -3.732 1.00 0.00 C ATOM 366 O LEU A 24 1.859 5.030 -4.547 1.00 0.00 O ATOM 367 CB LEU A 24 1.178 6.994 -2.115 1.00 0.00 C ATOM 368 CG LEU A 24 0.340 8.234 -1.792 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.643 7.907 -0.709 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.223 9.403 -1.381 1.00 0.00 C ATOM 0 H LEU A 24 0.441 7.216 -4.647 1.00 0.00 H new ATOM 0 HA LEU A 24 2.915 7.723 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.504 6.146 -2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.813 6.775 -1.257 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.202 8.532 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.239 8.790 -0.480 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.299 7.103 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.107 7.589 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.600 10.269 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.797 9.131 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.905 9.647 -2.195 1.00 0.00 H new ATOM 382 N ILE A 25 3.584 5.292 -3.158 1.00 0.00 N ATOM 383 CA ILE A 25 4.148 3.981 -3.408 1.00 0.00 C ATOM 384 C ILE A 25 4.446 3.302 -2.090 1.00 0.00 C ATOM 385 O ILE A 25 4.916 3.951 -1.153 1.00 0.00 O ATOM 386 CB ILE A 25 5.444 4.036 -4.283 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.505 4.966 -3.652 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.116 4.465 -5.713 1.00 0.00 C ATOM 389 CD1 ILE A 25 7.821 5.012 -4.401 1.00 0.00 C ATOM 0 H ILE A 25 4.116 5.851 -2.491 1.00 0.00 H new ATOM 0 HA ILE A 25 3.409 3.411 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 25 5.866 3.032 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.098 5.975 -3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.694 4.640 -2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.032 4.496 -6.303 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.423 3.751 -6.157 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.659 5.454 -5.700 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.507 5.688 -3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.255 4.013 -4.436 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.649 5.369 -5.417 1.00 0.00 H new ATOM 401 N CYS A 26 4.131 2.041 -1.990 1.00 0.00 N ATOM 402 CA CYS A 26 4.382 1.291 -0.783 1.00 0.00 C ATOM 403 C CYS A 26 5.807 0.773 -0.839 1.00 0.00 C ATOM 404 O CYS A 26 6.093 -0.230 -1.491 1.00 0.00 O ATOM 405 CB CYS A 26 3.360 0.155 -0.652 1.00 0.00 C ATOM 406 SG CYS A 26 3.118 -0.505 1.034 1.00 0.00 S ATOM 0 H CYS A 26 3.694 1.502 -2.738 1.00 0.00 H new ATOM 0 HA CYS A 26 4.271 1.921 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.399 0.511 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.670 -0.664 -1.302 1.00 0.00 H new ATOM 411 N GLY A 27 6.703 1.514 -0.215 1.00 0.00 N ATOM 412 CA GLY A 27 8.112 1.204 -0.266 1.00 0.00 C ATOM 413 C GLY A 27 8.479 0.035 0.611 1.00 0.00 C ATOM 414 O GLY A 27 8.534 -1.097 0.130 1.00 0.00 O ATOM 0 H GLY A 27 6.473 2.341 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.395 0.984 -1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.684 2.079 0.042 1.00 0.00 H new ATOM 418 N PRO A 28 8.744 0.253 1.903 1.00 0.00 N ATOM 419 CA PRO A 28 9.077 -0.828 2.798 1.00 0.00 C ATOM 420 C PRO A 28 7.820 -1.557 3.267 1.00 0.00 C ATOM 421 O PRO A 28 7.478 -2.622 2.748 1.00 0.00 O ATOM 422 CB PRO A 28 9.815 -0.146 3.969 1.00 0.00 C ATOM 423 CG PRO A 28 9.825 1.324 3.644 1.00 0.00 C ATOM 424 CD PRO A 28 8.774 1.544 2.592 1.00 0.00 C ATOM 0 HA PRO A 28 9.692 -1.591 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.307 -0.334 4.915 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.830 -0.532 4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.612 1.918 4.533 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.805 1.633 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.807 1.794 3.029 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.038 2.358 1.918 1.00 0.00 H new ATOM 432 N PHE A 29 7.112 -0.973 4.200 1.00 0.00 N ATOM 433 CA PHE A 29 5.880 -1.557 4.691 1.00 0.00 C ATOM 434 C PHE A 29 4.731 -0.582 4.515 1.00 0.00 C ATOM 435 O PHE A 29 3.570 -0.977 4.522 1.00 0.00 O ATOM 436 CB PHE A 29 6.009 -1.951 6.176 1.00 0.00 C ATOM 437 CG PHE A 29 7.077 -2.987 6.466 1.00 0.00 C ATOM 438 CD1 PHE A 29 8.392 -2.610 6.703 1.00 0.00 C ATOM 439 CD2 PHE A 29 6.761 -4.333 6.496 1.00 0.00 C ATOM 440 CE1 PHE A 29 9.364 -3.555 6.963 1.00 0.00 C ATOM 441 CE2 PHE A 29 7.729 -5.284 6.754 1.00 0.00 C ATOM 442 CZ PHE A 29 9.033 -4.895 6.988 1.00 0.00 C ATOM 0 H PHE A 29 7.366 -0.088 4.640 1.00 0.00 H new ATOM 0 HA PHE A 29 5.679 -2.458 4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.224 -1.055 6.758 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.048 -2.333 6.521 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.658 -1.563 6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.743 -4.645 6.315 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.383 -3.246 7.147 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.466 -6.331 6.773 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.792 -5.637 7.190 1.00 0.00 H new ATOM 452 N VAL A 30 5.057 0.688 4.345 1.00 0.00 N ATOM 453 CA VAL A 30 4.051 1.727 4.215 1.00 0.00 C ATOM 454 C VAL A 30 4.195 2.455 2.879 1.00 0.00 C ATOM 455 O VAL A 30 5.201 2.283 2.162 1.00 0.00 O ATOM 456 CB VAL A 30 4.162 2.777 5.367 1.00 0.00 C ATOM 457 CG1 VAL A 30 4.026 2.121 6.732 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.468 3.553 5.281 1.00 0.00 C ATOM 0 H VAL A 30 6.018 1.026 4.294 1.00 0.00 H new ATOM 0 HA VAL A 30 3.079 1.237 4.269 1.00 0.00 H new ATOM 0 HB VAL A 30 3.337 3.479 5.244 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.108 2.880 7.510 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.056 1.630 6.805 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.817 1.382 6.861 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.516 4.276 6.096 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.308 2.862 5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.517 4.078 4.327 1.00 0.00 H new ATOM 468 N CYS A 31 3.216 3.264 2.562 1.00 0.00 N ATOM 469 CA CYS A 31 3.243 4.091 1.390 1.00 0.00 C ATOM 470 C CYS A 31 3.939 5.403 1.722 1.00 0.00 C ATOM 471 O CYS A 31 4.063 5.787 2.884 1.00 0.00 O ATOM 472 CB CYS A 31 1.816 4.345 0.850 1.00 0.00 C ATOM 473 SG CYS A 31 0.948 2.878 0.177 1.00 0.00 S ATOM 0 H CYS A 31 2.368 3.366 3.120 1.00 0.00 H new ATOM 0 HA CYS A 31 3.797 3.576 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.212 4.764 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.873 5.101 0.067 1.00 0.00 H new ATOM 478 N VAL A 32 4.408 6.053 0.724 1.00 0.00 N ATOM 479 CA VAL A 32 5.093 7.309 0.844 1.00 0.00 C ATOM 480 C VAL A 32 5.166 7.929 -0.530 1.00 0.00 C ATOM 481 O VAL A 32 4.684 7.302 -1.498 1.00 0.00 O ATOM 482 CB VAL A 32 6.527 7.154 1.441 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.378 6.185 0.617 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.215 8.508 1.544 1.00 0.00 C ATOM 0 H VAL A 32 4.329 5.724 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 32 4.540 7.945 1.535 1.00 0.00 H new ATOM 0 HB VAL A 32 6.422 6.737 2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.369 6.102 1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.903 5.204 0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.469 6.558 -0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.213 8.378 1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.292 8.953 0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.633 9.164 2.191 1.00 0.00 H new TER 494 VAL A 32