USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ 168:sc= -0.862 (180deg=-1.05) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.467 -1.418 3.135 1.00 0.00 N ATOM 2 CA LYS A 1 -4.985 -1.842 4.476 1.00 0.00 C ATOM 3 C LYS A 1 -3.516 -1.481 4.679 1.00 0.00 C ATOM 4 O LYS A 1 -2.831 -2.079 5.508 1.00 0.00 O ATOM 5 CB LYS A 1 -5.176 -3.355 4.604 1.00 0.00 C ATOM 6 CG LYS A 1 -4.373 -4.156 3.592 1.00 0.00 C ATOM 7 CD LYS A 1 -5.220 -4.541 2.388 1.00 0.00 C ATOM 8 CE LYS A 1 -5.663 -5.993 2.460 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.813 -6.271 1.558 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.394 -1.850 2.947 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.556 -0.382 3.110 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.788 -1.725 2.409 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.559 -1.320 5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.891 -3.665 5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.234 -3.591 4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.514 -3.571 3.262 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.982 -5.056 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.096 -3.894 2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.650 -4.378 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.828 -6.640 2.192 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.940 -6.237 3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.083 -7.272 1.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.619 -5.672 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.542 -6.063 0.576 1.00 0.00 H new ATOM 25 N TRP A 2 -3.036 -0.502 3.917 1.00 0.00 N ATOM 26 CA TRP A 2 -1.644 -0.066 4.018 1.00 0.00 C ATOM 27 C TRP A 2 -0.692 -1.256 3.915 1.00 0.00 C ATOM 28 O TRP A 2 0.202 -1.422 4.743 1.00 0.00 O ATOM 29 CB TRP A 2 -1.403 0.678 5.338 1.00 0.00 C ATOM 30 CG TRP A 2 -2.654 1.195 5.984 1.00 0.00 C ATOM 31 CD1 TRP A 2 -3.667 1.882 5.378 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.024 1.063 7.361 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.644 2.186 6.294 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.272 1.694 7.519 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.422 0.474 8.475 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.928 1.752 8.747 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.073 0.532 9.693 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.316 1.165 9.820 1.00 0.00 C ATOM 0 H TRP A 2 -3.588 0.004 3.224 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.447 0.613 3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.897 0.008 6.034 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.729 1.515 5.154 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.696 2.147 4.331 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.506 2.695 6.096 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.465 -0.018 8.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.885 2.243 8.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.615 0.082 10.561 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.801 1.190 10.785 1.00 0.00 H new ATOM 49 N CYS A 3 -0.893 -2.085 2.897 1.00 0.00 N ATOM 50 CA CYS A 3 -0.051 -3.258 2.698 1.00 0.00 C ATOM 51 C CYS A 3 0.357 -3.408 1.236 1.00 0.00 C ATOM 52 O CYS A 3 1.474 -3.053 0.855 1.00 0.00 O ATOM 53 CB CYS A 3 -0.780 -4.518 3.171 1.00 0.00 C ATOM 54 SG CYS A 3 -1.028 -4.600 4.975 1.00 0.00 S ATOM 0 H CYS A 3 -1.628 -1.967 2.200 1.00 0.00 H new ATOM 0 HA CYS A 3 0.855 -3.123 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.751 -4.570 2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.214 -5.394 2.852 1.00 0.00 H new ATOM 59 N PHE A 4 -0.548 -3.938 0.420 1.00 0.00 N ATOM 60 CA PHE A 4 -0.272 -4.138 -0.998 1.00 0.00 C ATOM 61 C PHE A 4 -0.996 -3.107 -1.855 1.00 0.00 C ATOM 62 O PHE A 4 -0.604 -2.850 -2.995 1.00 0.00 O ATOM 63 CB PHE A 4 -0.683 -5.550 -1.425 1.00 0.00 C ATOM 64 CG PHE A 4 0.180 -6.143 -2.508 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.047 -5.350 -3.249 1.00 0.00 C ATOM 66 CD2 PHE A 4 0.120 -7.499 -2.786 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.834 -5.901 -4.243 1.00 0.00 C ATOM 68 CE2 PHE A 4 0.906 -8.056 -3.777 1.00 0.00 C ATOM 69 CZ PHE A 4 1.763 -7.255 -4.507 1.00 0.00 C ATOM 0 H PHE A 4 -1.478 -4.236 0.716 1.00 0.00 H new ATOM 0 HA PHE A 4 0.800 -4.014 -1.149 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.654 -6.204 -0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.716 -5.527 -1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.107 -4.291 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.550 -8.129 -2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.504 -5.274 -4.813 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.850 -9.115 -3.980 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.377 -7.687 -5.283 1.00 0.00 H new ATOM 79 N ARG A 5 -2.050 -2.515 -1.307 1.00 0.00 N ATOM 80 CA ARG A 5 -2.822 -1.510 -2.029 1.00 0.00 C ATOM 81 C ARG A 5 -2.156 -0.140 -1.933 1.00 0.00 C ATOM 82 O ARG A 5 -2.770 0.831 -1.491 1.00 0.00 O ATOM 83 CB ARG A 5 -4.249 -1.441 -1.482 1.00 0.00 C ATOM 84 CG ARG A 5 -4.314 -1.194 0.016 1.00 0.00 C ATOM 85 CD ARG A 5 -5.116 0.055 0.343 1.00 0.00 C ATOM 86 NE ARG A 5 -6.545 -0.227 0.462 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.495 0.701 0.363 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.175 1.970 0.144 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.771 0.358 0.485 1.00 0.00 N ATOM 0 H ARG A 5 -2.390 -2.713 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.860 -1.801 -3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.789 -0.646 -1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.763 -2.375 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.765 -2.056 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.304 -1.093 0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.753 0.485 1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.957 0.802 -0.435 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.832 -1.191 0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.196 2.240 0.050 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.908 2.675 0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.023 -0.616 0.654 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.499 1.068 0.409 1.00 0.00 H new ATOM 103 N VAL A 6 -0.895 -0.073 -2.348 1.00 0.00 N ATOM 104 CA VAL A 6 -0.140 1.167 -2.309 1.00 0.00 C ATOM 105 C VAL A 6 -0.821 2.264 -3.121 1.00 0.00 C ATOM 106 O VAL A 6 -1.226 2.036 -4.259 1.00 0.00 O ATOM 107 CB VAL A 6 1.290 0.966 -2.845 1.00 0.00 C ATOM 108 CG1 VAL A 6 2.179 0.330 -1.784 1.00 0.00 C ATOM 109 CG2 VAL A 6 1.275 0.120 -4.112 1.00 0.00 C ATOM 0 H VAL A 6 -0.375 -0.870 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.096 1.472 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 6 1.702 1.944 -3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.184 0.197 -2.184 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.219 0.977 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.770 -0.640 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.295 -0.010 -4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.840 -0.855 -3.893 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.679 0.620 -4.876 1.00 0.00 H new ATOM 119 N CYS A 7 -0.923 3.450 -2.512 1.00 0.00 N ATOM 120 CA CYS A 7 -1.532 4.643 -3.122 1.00 0.00 C ATOM 121 C CYS A 7 -2.878 4.963 -2.487 1.00 0.00 C ATOM 122 O CYS A 7 -3.929 4.684 -3.064 1.00 0.00 O ATOM 123 CB CYS A 7 -1.695 4.509 -4.644 1.00 0.00 C ATOM 124 SG CYS A 7 -0.125 4.331 -5.554 1.00 0.00 S ATOM 0 H CYS A 7 -0.580 3.614 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.842 5.465 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.324 3.644 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.222 5.386 -5.020 1.00 0.00 H new ATOM 129 N TYR A 8 -2.837 5.562 -1.299 1.00 0.00 N ATOM 130 CA TYR A 8 -4.056 5.933 -0.588 1.00 0.00 C ATOM 131 C TYR A 8 -3.734 6.624 0.747 1.00 0.00 C ATOM 132 O TYR A 8 -3.338 7.793 0.767 1.00 0.00 O ATOM 133 CB TYR A 8 -4.945 4.701 -0.372 1.00 0.00 C ATOM 134 CG TYR A 8 -6.227 4.997 0.379 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.136 5.931 -0.101 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.526 4.342 1.568 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.305 6.205 0.583 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.692 4.611 2.257 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.580 5.542 1.760 1.00 0.00 C ATOM 140 OH TYR A 8 -9.744 5.812 2.443 1.00 0.00 O ATOM 0 H TYR A 8 -1.974 5.800 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.604 6.648 -1.202 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.194 4.270 -1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.379 3.948 0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.926 6.451 -1.024 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.835 3.610 1.959 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.000 6.936 0.197 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.908 4.095 3.181 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.785 5.259 3.251 1.00 0.00 H new ATOM 150 N ARG A 9 -3.908 5.904 1.857 1.00 0.00 N ATOM 151 CA ARG A 9 -3.652 6.455 3.183 1.00 0.00 C ATOM 152 C ARG A 9 -2.197 6.881 3.348 1.00 0.00 C ATOM 153 O ARG A 9 -1.381 6.138 3.888 1.00 0.00 O ATOM 154 CB ARG A 9 -4.021 5.424 4.256 1.00 0.00 C ATOM 155 CG ARG A 9 -4.894 5.985 5.368 1.00 0.00 C ATOM 156 CD ARG A 9 -6.210 6.523 4.831 1.00 0.00 C ATOM 157 NE ARG A 9 -7.138 6.875 5.903 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.735 5.982 6.691 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.501 4.684 6.534 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.565 6.387 7.643 1.00 0.00 N ATOM 0 H ARG A 9 -4.226 4.935 1.860 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.272 7.344 3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.541 4.591 3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.106 5.023 4.692 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.092 5.205 6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.359 6.782 5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.018 7.402 4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.670 5.776 4.185 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.341 7.863 6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.861 4.366 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.961 4.006 7.141 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.746 7.382 7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.022 5.703 8.246 1.00 0.00 H new ATOM 174 N GLY A 10 -1.882 8.089 2.895 1.00 0.00 N ATOM 175 CA GLY A 10 -0.526 8.592 3.020 1.00 0.00 C ATOM 176 C GLY A 10 0.352 8.238 1.837 1.00 0.00 C ATOM 177 O GLY A 10 1.458 7.736 2.015 1.00 0.00 O ATOM 0 H GLY A 10 -2.538 8.727 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.556 9.676 3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.079 8.191 3.929 1.00 0.00 H new ATOM 181 N ILE A 11 -0.144 8.506 0.632 1.00 0.00 N ATOM 182 CA ILE A 11 0.593 8.228 -0.601 1.00 0.00 C ATOM 183 C ILE A 11 0.726 6.728 -0.856 1.00 0.00 C ATOM 184 O ILE A 11 0.060 5.918 -0.211 1.00 0.00 O ATOM 185 CB ILE A 11 1.998 8.901 -0.611 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.087 7.972 -0.023 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.949 10.236 0.125 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.909 8.587 1.094 1.00 0.00 C ATOM 0 H ILE A 11 -1.064 8.920 0.481 1.00 0.00 H new ATOM 0 HA ILE A 11 0.006 8.663 -1.410 1.00 0.00 H new ATOM 0 HB ILE A 11 2.273 9.089 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.609 7.067 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.759 7.669 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.937 10.696 0.111 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.234 10.896 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.640 10.071 1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.646 7.864 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.420 9.476 0.723 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.252 8.864 1.919 1.00 0.00 H new ATOM 200 N CYS A 12 1.586 6.367 -1.805 1.00 0.00 N ATOM 201 CA CYS A 12 1.801 4.967 -2.147 1.00 0.00 C ATOM 202 C CYS A 12 2.888 4.345 -1.279 1.00 0.00 C ATOM 203 O CYS A 12 3.259 4.898 -0.243 1.00 0.00 O ATOM 204 CB CYS A 12 2.163 4.830 -3.626 1.00 0.00 C ATOM 205 SG CYS A 12 1.072 5.760 -4.749 1.00 0.00 S ATOM 0 H CYS A 12 2.144 7.025 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 12 0.871 4.431 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.189 5.169 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.134 3.775 -3.900 1.00 0.00 H new ATOM 210 N TYR A 13 3.392 3.183 -1.704 1.00 0.00 N ATOM 211 CA TYR A 13 4.428 2.476 -0.969 1.00 0.00 C ATOM 212 C TYR A 13 3.840 1.821 0.261 1.00 0.00 C ATOM 213 O TYR A 13 3.755 0.597 0.370 1.00 0.00 O ATOM 214 CB TYR A 13 5.589 3.430 -0.635 1.00 0.00 C ATOM 215 CG TYR A 13 6.106 3.341 0.778 1.00 0.00 C ATOM 216 CD1 TYR A 13 6.457 2.118 1.326 1.00 0.00 C ATOM 217 CD2 TYR A 13 6.249 4.478 1.555 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.939 2.030 2.618 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.727 4.404 2.847 1.00 0.00 C ATOM 220 CZ TYR A 13 7.071 3.177 3.376 1.00 0.00 C ATOM 221 OH TYR A 13 7.550 3.095 4.664 1.00 0.00 O ATOM 0 H TYR A 13 3.093 2.715 -2.559 1.00 0.00 H new ATOM 0 HA TYR A 13 4.839 1.680 -1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.413 3.228 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.263 4.453 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.352 1.220 0.735 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.982 5.440 1.142 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.211 1.070 3.032 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.831 5.300 3.440 1.00 0.00 H new ATOM 0 HH TYR A 13 7.582 3.991 5.059 1.00 0.00 H new ATOM 231 N ARG A 14 3.427 2.661 1.155 1.00 0.00 N ATOM 232 CA ARG A 14 2.804 2.247 2.411 1.00 0.00 C ATOM 233 C ARG A 14 3.603 1.152 3.116 1.00 0.00 C ATOM 234 O ARG A 14 4.608 0.664 2.601 1.00 0.00 O ATOM 235 CB ARG A 14 1.377 1.756 2.152 1.00 0.00 C ATOM 236 CG ARG A 14 0.619 2.583 1.120 1.00 0.00 C ATOM 237 CD ARG A 14 0.088 3.879 1.718 1.00 0.00 C ATOM 238 NE ARG A 14 -0.460 3.685 3.059 1.00 0.00 N ATOM 239 CZ ARG A 14 0.169 4.028 4.184 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.367 4.599 4.144 1.00 0.00 N ATOM 241 NH2 ARG A 14 -0.412 3.812 5.357 1.00 0.00 N ATOM 0 H ARG A 14 3.505 3.673 1.050 1.00 0.00 H new ATOM 0 HA ARG A 14 2.784 3.118 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.415 0.720 1.816 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.823 1.767 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.277 2.812 0.282 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.211 1.998 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.892 4.614 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.685 4.287 1.067 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.384 3.260 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.816 4.780 3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.838 4.857 5.011 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.337 3.385 5.397 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.067 4.073 6.219 1.00 0.00 H new ATOM 255 N ARG A 15 3.144 0.765 4.302 1.00 0.00 N ATOM 256 CA ARG A 15 3.811 -0.272 5.078 1.00 0.00 C ATOM 257 C ARG A 15 2.795 -1.184 5.753 1.00 0.00 C ATOM 258 O ARG A 15 1.873 -0.715 6.422 1.00 0.00 O ATOM 259 CB ARG A 15 4.727 0.347 6.136 1.00 0.00 C ATOM 260 CG ARG A 15 4.196 1.648 6.721 1.00 0.00 C ATOM 261 CD ARG A 15 4.308 1.672 8.238 1.00 0.00 C ATOM 262 NE ARG A 15 5.134 2.781 8.709 1.00 0.00 N ATOM 263 CZ ARG A 15 5.247 3.131 9.989 1.00 0.00 C ATOM 264 NH1 ARG A 15 4.589 2.463 10.928 1.00 0.00 N ATOM 265 NH2 ARG A 15 6.021 4.153 10.331 1.00 0.00 N ATOM 0 H ARG A 15 2.312 1.155 4.746 1.00 0.00 H new ATOM 0 HA ARG A 15 4.413 -0.864 4.389 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.872 -0.371 6.943 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.706 0.531 5.693 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.750 2.488 6.302 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.153 1.778 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.312 1.751 8.674 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.734 0.730 8.585 1.00 0.00 H new ATOM 0 HE ARG A 15 5.655 3.319 8.017 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.992 1.676 10.671 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.680 2.736 11.907 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.529 4.670 9.614 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.108 4.421 11.311 1.00 0.00 H new ATOM 279 N CYS A 16 2.970 -2.489 5.580 1.00 0.00 N ATOM 280 CA CYS A 16 2.069 -3.463 6.179 1.00 0.00 C ATOM 281 C CYS A 16 2.525 -3.830 7.585 1.00 0.00 C ATOM 282 O CYS A 16 3.590 -4.419 7.771 1.00 0.00 O ATOM 283 CB CYS A 16 1.987 -4.721 5.310 1.00 0.00 C ATOM 284 SG CYS A 16 0.514 -5.748 5.625 1.00 0.00 S ATOM 0 H CYS A 16 3.727 -2.895 5.030 1.00 0.00 H new ATOM 0 HA CYS A 16 1.079 -3.012 6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.993 -4.426 4.261 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.880 -5.324 5.477 1.00 0.00 H new ATOM 289 N ARG A 17 1.714 -3.474 8.576 1.00 0.00 N ATOM 290 CA ARG A 17 2.034 -3.762 9.968 1.00 0.00 C ATOM 291 C ARG A 17 0.907 -4.542 10.635 1.00 0.00 C ATOM 292 O ARG A 17 1.175 -5.213 11.653 1.00 0.00 O ATOM 293 CB ARG A 17 2.291 -2.462 10.730 1.00 0.00 C ATOM 294 CG ARG A 17 2.866 -2.676 12.121 1.00 0.00 C ATOM 295 CD ARG A 17 4.374 -2.478 12.141 1.00 0.00 C ATOM 296 NE ARG A 17 5.048 -3.314 11.148 1.00 0.00 N ATOM 297 CZ ARG A 17 5.448 -2.880 9.953 1.00 0.00 C ATOM 298 NH1 ARG A 17 5.242 -1.622 9.584 1.00 0.00 N ATOM 299 NH2 ARG A 17 6.056 -3.714 9.119 1.00 0.00 N ATOM 300 OXT ARG A 17 -0.236 -4.478 10.133 1.00 0.00 O ATOM 0 H ARG A 17 0.829 -2.985 8.440 1.00 0.00 H new ATOM 0 HA ARG A 17 2.936 -4.374 9.990 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.978 -1.842 10.153 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.356 -1.909 10.814 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.398 -1.982 12.819 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.626 -3.683 12.463 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.605 -1.430 11.950 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.758 -2.713 13.134 1.00 0.00 H new ATOM 0 HE ARG A 17 5.223 -4.291 11.385 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.773 -0.975 10.218 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.553 -1.302 8.667 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.216 -4.683 9.393 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.364 -3.386 8.204 1.00 0.00 H new TER 314 ARG A 17