USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 LYS N :NH3+ -125:sc= 0.0527 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= -0.058 (180deg=-0.34) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0168 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.139 5.868 3.101 1.00 0.00 N ATOM 2 CA LYS A 1 -7.548 4.526 2.862 1.00 0.00 C ATOM 3 C LYS A 1 -8.505 3.635 2.075 1.00 0.00 C ATOM 4 O LYS A 1 -9.692 3.936 1.954 1.00 0.00 O ATOM 5 CB LYS A 1 -7.223 3.887 4.213 1.00 0.00 C ATOM 6 CG LYS A 1 -6.097 2.869 4.147 1.00 0.00 C ATOM 7 CD LYS A 1 -5.344 2.787 5.463 1.00 0.00 C ATOM 8 CE LYS A 1 -5.823 1.618 6.307 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.465 0.307 5.697 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.492 6.601 2.745 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.050 5.940 2.605 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.289 6.005 4.121 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.639 4.636 2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.953 4.671 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.118 3.402 4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.505 1.889 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.407 3.139 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.277 2.682 5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.476 3.716 6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.385 1.686 7.303 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.904 1.678 6.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.427 -0.422 6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.182 0.046 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.536 0.381 5.236 1.00 0.00 H new ATOM 25 N TRP A 2 -7.979 2.537 1.540 1.00 0.00 N ATOM 26 CA TRP A 2 -8.784 1.602 0.764 1.00 0.00 C ATOM 27 C TRP A 2 -7.943 0.407 0.285 1.00 0.00 C ATOM 28 O TRP A 2 -7.527 -0.417 1.100 1.00 0.00 O ATOM 29 CB TRP A 2 -9.463 2.320 -0.414 1.00 0.00 C ATOM 30 CG TRP A 2 -8.582 3.288 -1.158 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.281 3.621 -0.885 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.952 4.053 -2.311 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.828 4.541 -1.798 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.835 4.822 -2.684 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.124 4.158 -3.066 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.856 5.685 -3.777 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -10.143 5.014 -4.150 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.015 5.768 -4.497 1.00 0.00 C ATOM 0 H TRP A 2 -6.998 2.274 1.630 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.566 1.208 1.413 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.828 1.570 -1.116 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.334 2.858 -0.040 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.697 3.218 -0.070 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.893 4.949 -1.814 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.999 3.580 -2.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.988 6.268 -4.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.043 5.103 -4.740 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.062 6.428 -5.350 1.00 0.00 H new ATOM 49 N CYS A 3 -7.692 0.306 -1.026 1.00 0.00 N ATOM 50 CA CYS A 3 -6.900 -0.799 -1.569 1.00 0.00 C ATOM 51 C CYS A 3 -5.628 -1.012 -0.755 1.00 0.00 C ATOM 52 O CYS A 3 -4.887 -0.068 -0.484 1.00 0.00 O ATOM 53 CB CYS A 3 -6.548 -0.532 -3.035 1.00 0.00 C ATOM 54 SG CYS A 3 -5.749 -1.946 -3.867 1.00 0.00 S ATOM 0 H CYS A 3 -8.024 0.972 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.501 -1.706 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.457 -0.270 -3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.885 0.332 -3.089 1.00 0.00 H new ATOM 59 N PHE A 4 -5.386 -2.258 -0.363 1.00 0.00 N ATOM 60 CA PHE A 4 -4.207 -2.594 0.420 1.00 0.00 C ATOM 61 C PHE A 4 -2.975 -2.660 -0.474 1.00 0.00 C ATOM 62 O PHE A 4 -3.072 -2.974 -1.658 1.00 0.00 O ATOM 63 CB PHE A 4 -4.413 -3.927 1.152 1.00 0.00 C ATOM 64 CG PHE A 4 -4.292 -5.153 0.278 1.00 0.00 C ATOM 65 CD1 PHE A 4 -4.578 -5.097 -1.080 1.00 0.00 C ATOM 66 CD2 PHE A 4 -3.894 -6.362 0.824 1.00 0.00 C ATOM 67 CE1 PHE A 4 -4.467 -6.225 -1.870 1.00 0.00 C ATOM 68 CE2 PHE A 4 -3.782 -7.492 0.035 1.00 0.00 C ATOM 69 CZ PHE A 4 -4.069 -7.423 -1.314 1.00 0.00 C ATOM 0 H PHE A 4 -5.992 -3.051 -0.576 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.051 -1.813 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.684 -3.999 1.959 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.400 -3.923 1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.890 -4.163 -1.523 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.668 -6.423 1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.692 -6.169 -2.925 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.470 -8.428 0.474 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.982 -8.304 -1.932 1.00 0.00 H new ATOM 79 N ARG A 5 -1.815 -2.357 0.097 1.00 0.00 N ATOM 80 CA ARG A 5 -0.567 -2.384 -0.662 1.00 0.00 C ATOM 81 C ARG A 5 -0.745 -1.656 -1.989 1.00 0.00 C ATOM 82 O ARG A 5 -1.025 -2.274 -3.010 1.00 0.00 O ATOM 83 CB ARG A 5 -0.127 -3.828 -0.904 1.00 0.00 C ATOM 84 CG ARG A 5 -0.810 -4.818 0.018 1.00 0.00 C ATOM 85 CD ARG A 5 0.047 -6.051 0.260 1.00 0.00 C ATOM 86 NE ARG A 5 0.618 -6.576 -0.979 1.00 0.00 N ATOM 87 CZ ARG A 5 1.660 -7.402 -1.023 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.247 -7.800 0.099 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.116 -7.834 -2.192 1.00 0.00 N ATOM 0 H ARG A 5 -1.711 -2.091 1.076 1.00 0.00 H new ATOM 0 HA ARG A 5 0.206 -1.877 -0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.339 -4.098 -1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.952 -3.900 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.029 -4.336 0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.764 -5.118 -0.414 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.851 -5.803 0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.557 -6.824 0.736 1.00 0.00 H new ATOM 0 HE ARG A 5 0.193 -6.292 -1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.899 -7.472 1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.046 -8.433 0.060 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.668 -7.533 -3.057 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.915 -8.467 -2.225 1.00 0.00 H new ATOM 103 N VAL A 6 -0.643 -0.332 -1.945 1.00 0.00 N ATOM 104 CA VAL A 6 -0.859 0.498 -3.141 1.00 0.00 C ATOM 105 C VAL A 6 -0.853 1.998 -2.804 1.00 0.00 C ATOM 106 O VAL A 6 -0.976 2.382 -1.643 1.00 0.00 O ATOM 107 CB VAL A 6 -2.245 0.163 -3.690 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.185 0.230 -2.513 1.00 0.00 C ATOM 109 CG2 VAL A 6 -2.680 1.111 -4.803 1.00 0.00 C ATOM 0 H VAL A 6 -0.414 0.194 -1.102 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.059 0.294 -3.853 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.243 -0.826 -4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.198 -0.001 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.875 -0.493 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.162 1.233 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.671 0.827 -5.156 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.709 2.131 -4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.970 1.053 -5.628 1.00 0.00 H new ATOM 119 N CYS A 7 -0.762 2.842 -3.832 1.00 0.00 N ATOM 120 CA CYS A 7 -0.797 4.290 -3.642 1.00 0.00 C ATOM 121 C CYS A 7 -2.090 4.687 -2.929 1.00 0.00 C ATOM 122 O CYS A 7 -3.097 4.967 -3.581 1.00 0.00 O ATOM 123 CB CYS A 7 -0.714 4.999 -4.999 1.00 0.00 C ATOM 124 SG CYS A 7 0.827 5.931 -5.270 1.00 0.00 S ATOM 0 H CYS A 7 -0.664 2.547 -4.803 1.00 0.00 H new ATOM 0 HA CYS A 7 0.056 4.589 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.819 4.256 -5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.558 5.683 -5.090 1.00 0.00 H new ATOM 129 N TYR A 8 -2.076 4.691 -1.595 1.00 0.00 N ATOM 130 CA TYR A 8 -3.274 5.035 -0.836 1.00 0.00 C ATOM 131 C TYR A 8 -2.980 5.981 0.325 1.00 0.00 C ATOM 132 O TYR A 8 -1.878 5.997 0.877 1.00 0.00 O ATOM 133 CB TYR A 8 -3.953 3.765 -0.311 1.00 0.00 C ATOM 134 CG TYR A 8 -3.166 3.036 0.759 1.00 0.00 C ATOM 135 CD1 TYR A 8 -3.059 3.549 2.046 1.00 0.00 C ATOM 136 CD2 TYR A 8 -2.533 1.832 0.482 1.00 0.00 C ATOM 137 CE1 TYR A 8 -2.343 2.882 3.023 1.00 0.00 C ATOM 138 CE2 TYR A 8 -1.816 1.160 1.453 1.00 0.00 C ATOM 139 CZ TYR A 8 -1.724 1.689 2.721 1.00 0.00 C ATOM 140 OH TYR A 8 -1.010 1.024 3.691 1.00 0.00 O ATOM 0 H TYR A 8 -1.260 4.463 -1.027 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.943 5.556 -1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.931 4.029 0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.124 3.086 -1.146 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.543 4.484 2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.602 1.413 -0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.269 3.295 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.330 0.224 1.219 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.637 0.199 3.315 1.00 0.00 H new ATOM 150 N ARG A 9 -3.996 6.756 0.691 1.00 0.00 N ATOM 151 CA ARG A 9 -3.908 7.711 1.791 1.00 0.00 C ATOM 152 C ARG A 9 -2.552 8.425 1.837 1.00 0.00 C ATOM 153 O ARG A 9 -1.822 8.464 0.847 1.00 0.00 O ATOM 154 CB ARG A 9 -4.209 7.000 3.118 1.00 0.00 C ATOM 155 CG ARG A 9 -2.999 6.362 3.784 1.00 0.00 C ATOM 156 CD ARG A 9 -3.422 5.309 4.793 1.00 0.00 C ATOM 157 NE ARG A 9 -4.190 5.885 5.895 1.00 0.00 N ATOM 158 CZ ARG A 9 -3.662 6.657 6.841 1.00 0.00 C ATOM 159 NH1 ARG A 9 -2.366 6.945 6.827 1.00 0.00 N ATOM 160 NH2 ARG A 9 -4.432 7.144 7.805 1.00 0.00 N ATOM 0 H ARG A 9 -4.907 6.740 0.232 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.655 8.487 1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.650 7.719 3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.958 6.228 2.940 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.360 5.908 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.407 7.130 4.282 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.020 4.547 4.293 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.537 4.810 5.189 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.189 5.683 5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.769 6.574 6.088 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.967 7.538 7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.428 6.926 7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.028 7.736 8.531 1.00 0.00 H new ATOM 174 N GLY A 10 -2.240 9.000 2.995 1.00 0.00 N ATOM 175 CA GLY A 10 -0.996 9.727 3.172 1.00 0.00 C ATOM 176 C GLY A 10 0.239 8.995 2.673 1.00 0.00 C ATOM 177 O GLY A 10 1.263 9.626 2.411 1.00 0.00 O ATOM 0 H GLY A 10 -2.835 8.974 3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.071 10.682 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.868 9.950 4.231 1.00 0.00 H new ATOM 181 N ILE A 11 0.169 7.670 2.542 1.00 0.00 N ATOM 182 CA ILE A 11 1.326 6.908 2.076 1.00 0.00 C ATOM 183 C ILE A 11 1.053 6.222 0.739 1.00 0.00 C ATOM 184 O ILE A 11 0.381 5.191 0.670 1.00 0.00 O ATOM 185 CB ILE A 11 1.795 5.866 3.121 1.00 0.00 C ATOM 186 CG1 ILE A 11 0.824 4.682 3.217 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.958 6.528 4.482 1.00 0.00 C ATOM 188 CD1 ILE A 11 1.338 3.424 2.542 1.00 0.00 C ATOM 0 H ILE A 11 -0.659 7.112 2.748 1.00 0.00 H new ATOM 0 HA ILE A 11 2.129 7.631 1.934 1.00 0.00 H new ATOM 0 HB ILE A 11 2.758 5.475 2.793 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.628 4.467 4.267 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.127 4.964 2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.288 5.787 5.210 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.699 7.324 4.413 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.003 6.948 4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.602 2.627 2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.508 3.622 1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.274 3.117 3.008 1.00 0.00 H new ATOM 200 N CYS A 12 1.586 6.801 -0.331 1.00 0.00 N ATOM 201 CA CYS A 12 1.403 6.236 -1.659 1.00 0.00 C ATOM 202 C CYS A 12 2.164 4.933 -1.785 1.00 0.00 C ATOM 203 O CYS A 12 3.354 4.932 -2.104 1.00 0.00 O ATOM 204 CB CYS A 12 1.886 7.199 -2.742 1.00 0.00 C ATOM 205 SG CYS A 12 0.652 7.533 -4.036 1.00 0.00 S ATOM 0 H CYS A 12 2.144 7.655 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 12 0.336 6.057 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.172 8.141 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.783 6.788 -3.206 1.00 0.00 H new ATOM 210 N TYR A 13 1.484 3.819 -1.566 1.00 0.00 N ATOM 211 CA TYR A 13 2.121 2.535 -1.694 1.00 0.00 C ATOM 212 C TYR A 13 2.060 2.116 -3.157 1.00 0.00 C ATOM 213 O TYR A 13 1.781 2.951 -4.018 1.00 0.00 O ATOM 214 CB TYR A 13 1.415 1.539 -0.795 1.00 0.00 C ATOM 215 CG TYR A 13 2.309 0.493 -0.205 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.315 0.824 0.688 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.131 -0.832 -0.543 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.128 -0.149 1.231 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.936 -1.818 -0.008 1.00 0.00 C ATOM 220 CZ TYR A 13 3.934 -1.472 0.882 1.00 0.00 C ATOM 221 OH TYR A 13 4.741 -2.447 1.420 1.00 0.00 O ATOM 0 H TYR A 13 0.500 3.786 -1.301 1.00 0.00 H new ATOM 0 HA TYR A 13 3.166 2.579 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.928 2.082 0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.629 1.046 -1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.465 1.858 0.963 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.349 -1.103 -1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.911 0.121 1.924 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.787 -2.852 -0.283 1.00 0.00 H new ATOM 0 HH TYR A 13 4.472 -3.323 1.073 1.00 0.00 H new ATOM 231 N ARG A 14 2.318 0.853 -3.454 1.00 0.00 N ATOM 232 CA ARG A 14 2.278 0.408 -4.841 1.00 0.00 C ATOM 233 C ARG A 14 2.034 -1.097 -4.959 1.00 0.00 C ATOM 234 O ARG A 14 2.870 -1.908 -4.560 1.00 0.00 O ATOM 235 CB ARG A 14 3.580 0.797 -5.546 1.00 0.00 C ATOM 236 CG ARG A 14 3.824 2.304 -5.585 1.00 0.00 C ATOM 237 CD ARG A 14 4.971 2.658 -6.520 1.00 0.00 C ATOM 238 NE ARG A 14 6.206 2.937 -5.791 1.00 0.00 N ATOM 239 CZ ARG A 14 6.474 4.102 -5.204 1.00 0.00 C ATOM 240 NH1 ARG A 14 5.595 5.095 -5.253 1.00 0.00 N ATOM 241 NH2 ARG A 14 7.624 4.272 -4.565 1.00 0.00 N ATOM 0 H ARG A 14 2.552 0.131 -2.773 1.00 0.00 H new ATOM 0 HA ARG A 14 1.437 0.905 -5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.416 0.314 -5.040 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.560 0.413 -6.566 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.917 2.812 -5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.047 2.664 -4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.139 1.836 -7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.697 3.529 -7.116 1.00 0.00 H new ATOM 0 HE ARG A 14 6.904 2.196 -5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.709 4.968 -5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.805 5.985 -4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.302 3.511 -4.524 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.830 5.164 -4.115 1.00 0.00 H new ATOM 255 N ARG A 15 0.880 -1.456 -5.527 1.00 0.00 N ATOM 256 CA ARG A 15 0.509 -2.859 -5.726 1.00 0.00 C ATOM 257 C ARG A 15 -0.941 -2.980 -6.202 1.00 0.00 C ATOM 258 O ARG A 15 -1.202 -3.054 -7.403 1.00 0.00 O ATOM 259 CB ARG A 15 0.729 -3.670 -4.444 1.00 0.00 C ATOM 260 CG ARG A 15 1.851 -4.690 -4.559 1.00 0.00 C ATOM 261 CD ARG A 15 1.326 -6.043 -5.010 1.00 0.00 C ATOM 262 NE ARG A 15 0.677 -5.971 -6.317 1.00 0.00 N ATOM 263 CZ ARG A 15 -0.165 -6.893 -6.778 1.00 0.00 C ATOM 264 NH1 ARG A 15 -0.463 -7.957 -6.043 1.00 0.00 N ATOM 265 NH2 ARG A 15 -0.713 -6.749 -7.977 1.00 0.00 N ATOM 0 H ARG A 15 0.183 -0.790 -5.859 1.00 0.00 H new ATOM 0 HA ARG A 15 1.155 -3.269 -6.502 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.952 -2.987 -3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.196 -4.186 -4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.598 -4.333 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.350 -4.794 -3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.150 -6.755 -5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.617 -6.420 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 15 0.881 -5.167 -6.911 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.046 -8.072 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.109 -8.660 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.489 -5.932 -8.545 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.358 -7.455 -8.331 1.00 0.00 H new ATOM 279 N CYS A 16 -1.875 -2.998 -5.258 1.00 0.00 N ATOM 280 CA CYS A 16 -3.301 -3.111 -5.581 1.00 0.00 C ATOM 281 C CYS A 16 -3.546 -4.295 -6.520 1.00 0.00 C ATOM 282 O CYS A 16 -2.690 -5.166 -6.666 1.00 0.00 O ATOM 283 CB CYS A 16 -3.795 -1.811 -6.226 1.00 0.00 C ATOM 284 SG CYS A 16 -5.498 -1.316 -5.782 1.00 0.00 S ATOM 0 H CYS A 16 -1.675 -2.936 -4.260 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.856 -3.283 -4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.116 -1.005 -5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.736 -1.917 -7.309 1.00 0.00 H new ATOM 289 N ARG A 17 -4.716 -4.318 -7.154 1.00 0.00 N ATOM 290 CA ARG A 17 -5.060 -5.393 -8.077 1.00 0.00 C ATOM 291 C ARG A 17 -5.728 -4.840 -9.331 1.00 0.00 C ATOM 292 O ARG A 17 -5.180 -5.047 -10.434 1.00 0.00 O ATOM 293 CB ARG A 17 -5.980 -6.406 -7.392 1.00 0.00 C ATOM 294 CG ARG A 17 -5.374 -7.796 -7.281 1.00 0.00 C ATOM 295 CD ARG A 17 -6.249 -8.724 -6.452 1.00 0.00 C ATOM 296 NE ARG A 17 -5.541 -9.240 -5.282 1.00 0.00 N ATOM 297 CZ ARG A 17 -4.478 -10.038 -5.351 1.00 0.00 C ATOM 298 NH1 ARG A 17 -3.999 -10.419 -6.529 1.00 0.00 N ATOM 299 NH2 ARG A 17 -3.891 -10.457 -4.239 1.00 0.00 N ATOM 300 OXT ARG A 17 -6.796 -4.204 -9.200 1.00 0.00 O ATOM 0 H ARG A 17 -5.439 -3.606 -7.045 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.139 -5.895 -8.373 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.226 -6.045 -6.394 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.916 -6.469 -7.948 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.240 -8.216 -8.278 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.385 -7.727 -6.828 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.142 -8.189 -6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.583 -9.557 -7.071 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.882 -8.973 -4.358 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.446 -10.100 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.184 -11.031 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.254 -10.168 -3.331 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.076 -11.069 -4.292 1.00 0.00 H new TER 314 ARG A 17