USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 -7.261 -9.214 10.121 1.00 0.00 N ATOM 2 CA LYS A 1 -6.242 -10.275 9.905 1.00 0.00 C ATOM 3 C LYS A 1 -4.847 -9.686 9.787 1.00 0.00 C ATOM 4 O LYS A 1 -3.981 -9.922 10.629 1.00 0.00 O ATOM 5 CB LYS A 1 -6.602 -11.043 8.630 1.00 0.00 C ATOM 6 CG LYS A 1 -5.754 -12.285 8.410 1.00 0.00 C ATOM 7 CD LYS A 1 -5.398 -12.465 6.943 1.00 0.00 C ATOM 8 CE LYS A 1 -6.501 -13.187 6.186 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.321 -12.250 5.372 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.203 -9.648 10.198 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.045 -8.699 10.998 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.249 -8.552 9.319 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.240 -10.948 10.763 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.652 -11.333 8.674 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.490 -10.380 7.772 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.841 -12.212 9.001 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.294 -13.163 8.765 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.221 -11.490 6.488 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.469 -13.029 6.860 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.060 -13.942 5.536 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.144 -13.711 6.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.062 -12.782 4.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.763 -11.544 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.713 -11.768 4.679 1.00 0.00 H new ATOM 25 N TRP A 2 -4.644 -8.916 8.733 1.00 0.00 N ATOM 26 CA TRP A 2 -3.357 -8.276 8.479 1.00 0.00 C ATOM 27 C TRP A 2 -3.427 -7.417 7.213 1.00 0.00 C ATOM 28 O TRP A 2 -4.493 -6.917 6.855 1.00 0.00 O ATOM 29 CB TRP A 2 -2.258 -9.334 8.351 1.00 0.00 C ATOM 30 CG TRP A 2 -0.970 -8.930 9.001 1.00 0.00 C ATOM 31 CD1 TRP A 2 -0.506 -7.658 9.181 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.021 -9.801 9.558 1.00 0.00 C ATOM 33 NE1 TRP A 2 0.712 -7.685 9.816 1.00 0.00 N ATOM 34 CE2 TRP A 2 1.058 -8.989 10.058 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.133 -11.188 9.684 1.00 0.00 C ATOM 36 CZ2 TRP A 2 2.189 -9.520 10.672 1.00 0.00 C ATOM 37 CZ3 TRP A 2 1.256 -11.713 10.293 1.00 0.00 C ATOM 38 CH2 TRP A 2 2.271 -10.881 10.782 1.00 0.00 C ATOM 0 H TRP A 2 -5.357 -8.715 8.032 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.117 -7.626 9.321 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.606 -10.266 8.797 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.077 -9.535 7.295 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.022 -6.762 8.870 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.268 -6.868 10.067 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.645 -11.838 9.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.974 -8.880 11.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.353 -12.784 10.394 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.135 -11.323 11.255 1.00 0.00 H new ATOM 49 N CYS A 3 -2.288 -7.243 6.541 1.00 0.00 N ATOM 50 CA CYS A 3 -2.230 -6.442 5.322 1.00 0.00 C ATOM 51 C CYS A 3 -2.375 -4.956 5.644 1.00 0.00 C ATOM 52 O CYS A 3 -3.289 -4.554 6.364 1.00 0.00 O ATOM 53 CB CYS A 3 -3.322 -6.875 4.335 1.00 0.00 C ATOM 54 SG CYS A 3 -2.686 -7.624 2.799 1.00 0.00 S ATOM 0 H CYS A 3 -1.394 -7.647 6.822 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.257 -6.605 4.859 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.980 -7.590 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.929 -6.007 4.078 1.00 0.00 H new ATOM 59 N PHE A 4 -1.467 -4.148 5.106 1.00 0.00 N ATOM 60 CA PHE A 4 -1.492 -2.709 5.335 1.00 0.00 C ATOM 61 C PHE A 4 -0.941 -1.956 4.128 1.00 0.00 C ATOM 62 O PHE A 4 0.222 -1.553 4.114 1.00 0.00 O ATOM 63 CB PHE A 4 -0.679 -2.358 6.583 1.00 0.00 C ATOM 64 CG PHE A 4 0.727 -2.890 6.553 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.966 -4.254 6.585 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.808 -2.025 6.490 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.256 -4.747 6.556 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.101 -2.512 6.461 1.00 0.00 C ATOM 69 CZ PHE A 4 3.325 -3.874 6.495 1.00 0.00 C ATOM 0 H PHE A 4 -0.704 -4.466 4.508 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.529 -2.408 5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.646 -1.274 6.693 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.189 -2.752 7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.134 -4.940 6.633 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.638 -0.959 6.463 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.429 -5.813 6.581 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.935 -1.828 6.412 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.335 -4.256 6.474 1.00 0.00 H new ATOM 79 N ARG A 5 -1.782 -1.769 3.115 1.00 0.00 N ATOM 80 CA ARG A 5 -1.374 -1.065 1.905 1.00 0.00 C ATOM 81 C ARG A 5 -2.398 -0.003 1.515 1.00 0.00 C ATOM 82 O ARG A 5 -3.528 -0.322 1.142 1.00 0.00 O ATOM 83 CB ARG A 5 -1.187 -2.055 0.754 1.00 0.00 C ATOM 84 CG ARG A 5 -0.754 -1.399 -0.549 1.00 0.00 C ATOM 85 CD ARG A 5 -1.531 -1.945 -1.739 1.00 0.00 C ATOM 86 NE ARG A 5 -2.213 -0.885 -2.479 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.661 -1.021 -3.725 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.502 -2.169 -4.374 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.271 -0.008 -4.325 1.00 0.00 N ATOM 0 H ARG A 5 -2.749 -2.095 3.108 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.426 -0.568 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.443 -2.798 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.123 -2.589 0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.902 -0.321 -0.481 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.312 -1.565 -0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.849 -2.472 -2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.263 -2.673 -1.391 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.354 0.011 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.034 -2.952 -3.918 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.847 -2.267 -5.329 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.397 0.876 -3.832 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.614 -0.113 -5.280 1.00 0.00 H new ATOM 103 N VAL A 6 -1.992 1.259 1.602 1.00 0.00 N ATOM 104 CA VAL A 6 -2.867 2.373 1.256 1.00 0.00 C ATOM 105 C VAL A 6 -2.146 3.706 1.429 1.00 0.00 C ATOM 106 O VAL A 6 -1.297 3.850 2.308 1.00 0.00 O ATOM 107 CB VAL A 6 -4.151 2.372 2.112 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.822 2.567 3.586 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.117 3.442 1.626 1.00 0.00 C ATOM 0 H VAL A 6 -1.060 1.536 1.910 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.145 2.247 0.210 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.633 1.401 2.003 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.744 2.563 4.168 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.175 1.758 3.925 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.312 3.520 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.017 3.427 2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.643 4.421 1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.384 3.246 0.588 1.00 0.00 H new ATOM 119 N CYS A 7 -2.484 4.675 0.584 1.00 0.00 N ATOM 120 CA CYS A 7 -1.858 5.990 0.648 1.00 0.00 C ATOM 121 C CYS A 7 -2.763 6.997 1.347 1.00 0.00 C ATOM 122 O CYS A 7 -3.773 7.435 0.791 1.00 0.00 O ATOM 123 CB CYS A 7 -1.509 6.484 -0.757 1.00 0.00 C ATOM 124 SG CYS A 7 -0.179 5.538 -1.568 1.00 0.00 S ATOM 0 H CYS A 7 -3.185 4.575 -0.150 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.941 5.896 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.403 6.440 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.212 7.531 -0.699 1.00 0.00 H new ATOM 129 N TYR A 8 -2.392 7.363 2.569 1.00 0.00 N ATOM 130 CA TYR A 8 -3.161 8.322 3.354 1.00 0.00 C ATOM 131 C TYR A 8 -2.308 8.910 4.473 1.00 0.00 C ATOM 132 O TYR A 8 -1.224 8.409 4.767 1.00 0.00 O ATOM 133 CB TYR A 8 -4.403 7.653 3.947 1.00 0.00 C ATOM 134 CG TYR A 8 -5.479 7.355 2.927 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.991 8.357 2.114 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.984 6.069 2.780 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.975 8.088 1.182 1.00 0.00 C ATOM 138 CE2 TYR A 8 -6.968 5.791 1.851 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.461 6.803 1.055 1.00 0.00 C ATOM 140 OH TYR A 8 -8.441 6.531 0.129 1.00 0.00 O ATOM 0 H TYR A 8 -1.559 7.008 3.039 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.474 9.129 2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.107 6.723 4.432 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.818 8.298 4.721 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.614 9.364 2.212 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.601 5.274 3.402 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.361 8.879 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.349 4.786 1.749 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.671 5.579 0.166 1.00 0.00 H new ATOM 150 N ARG A 9 -2.808 9.971 5.097 1.00 0.00 N ATOM 151 CA ARG A 9 -2.097 10.628 6.192 1.00 0.00 C ATOM 152 C ARG A 9 -0.781 11.252 5.724 1.00 0.00 C ATOM 153 O ARG A 9 0.032 11.681 6.543 1.00 0.00 O ATOM 154 CB ARG A 9 -1.826 9.633 7.323 1.00 0.00 C ATOM 155 CG ARG A 9 -2.943 9.566 8.353 1.00 0.00 C ATOM 156 CD ARG A 9 -4.132 8.775 7.833 1.00 0.00 C ATOM 157 NE ARG A 9 -3.741 7.458 7.338 1.00 0.00 N ATOM 158 CZ ARG A 9 -3.497 6.412 8.125 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.606 6.526 9.442 1.00 0.00 N ATOM 160 NH2 ARG A 9 -3.144 5.250 7.592 1.00 0.00 N ATOM 0 H ARG A 9 -3.705 10.397 4.864 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.736 11.431 6.559 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.677 8.641 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.897 9.908 7.823 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.569 9.105 9.267 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.261 10.576 8.612 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.866 8.659 8.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.616 9.334 7.032 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.649 7.332 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.878 7.418 9.856 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.418 5.722 10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.060 5.158 6.580 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.957 4.448 8.194 1.00 0.00 H new ATOM 174 N GLY A 10 -0.575 11.316 4.409 1.00 0.00 N ATOM 175 CA GLY A 10 0.643 11.904 3.881 1.00 0.00 C ATOM 176 C GLY A 10 1.641 10.873 3.388 1.00 0.00 C ATOM 177 O GLY A 10 2.504 11.186 2.567 1.00 0.00 O ATOM 0 H GLY A 10 -1.227 10.972 3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.389 12.575 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.111 12.511 4.656 1.00 0.00 H new ATOM 181 N ILE A 11 1.532 9.646 3.884 1.00 0.00 N ATOM 182 CA ILE A 11 2.447 8.580 3.480 1.00 0.00 C ATOM 183 C ILE A 11 1.757 7.591 2.543 1.00 0.00 C ATOM 184 O ILE A 11 0.562 7.709 2.268 1.00 0.00 O ATOM 185 CB ILE A 11 3.043 7.815 4.698 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.293 6.514 4.979 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.035 8.672 5.953 1.00 0.00 C ATOM 188 CD1 ILE A 11 0.814 6.710 5.236 1.00 0.00 C ATOM 0 H ILE A 11 0.825 9.364 4.562 1.00 0.00 H new ATOM 0 HA ILE A 11 3.269 9.065 2.953 1.00 0.00 H new ATOM 0 HB ILE A 11 4.073 7.576 4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.420 5.841 4.131 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.742 6.025 5.844 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.458 8.106 6.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.631 9.569 5.785 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.010 8.956 6.193 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.347 5.744 5.428 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.678 7.357 6.102 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.351 7.170 4.363 1.00 0.00 H new ATOM 200 N CYS A 12 2.517 6.610 2.070 1.00 0.00 N ATOM 201 CA CYS A 12 1.980 5.589 1.181 1.00 0.00 C ATOM 202 C CYS A 12 2.293 4.195 1.711 1.00 0.00 C ATOM 203 O CYS A 12 3.193 3.515 1.214 1.00 0.00 O ATOM 204 CB CYS A 12 2.540 5.760 -0.232 1.00 0.00 C ATOM 205 SG CYS A 12 1.462 6.716 -1.347 1.00 0.00 S ATOM 0 H CYS A 12 3.507 6.501 2.288 1.00 0.00 H new ATOM 0 HA CYS A 12 0.897 5.706 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.510 6.254 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.711 4.775 -0.666 1.00 0.00 H new ATOM 210 N TYR A 13 1.543 3.778 2.727 1.00 0.00 N ATOM 211 CA TYR A 13 1.730 2.465 3.339 1.00 0.00 C ATOM 212 C TYR A 13 1.751 1.362 2.282 1.00 0.00 C ATOM 213 O TYR A 13 0.881 1.307 1.414 1.00 0.00 O ATOM 214 CB TYR A 13 0.614 2.196 4.353 1.00 0.00 C ATOM 215 CG TYR A 13 1.011 2.469 5.787 1.00 0.00 C ATOM 216 CD1 TYR A 13 1.586 3.681 6.156 1.00 0.00 C ATOM 217 CD2 TYR A 13 0.809 1.513 6.776 1.00 0.00 C ATOM 218 CE1 TYR A 13 1.946 3.929 7.466 1.00 0.00 C ATOM 219 CE2 TYR A 13 1.167 1.756 8.087 1.00 0.00 C ATOM 220 CZ TYR A 13 1.736 2.965 8.427 1.00 0.00 C ATOM 221 OH TYR A 13 2.093 3.210 9.733 1.00 0.00 O ATOM 0 H TYR A 13 0.797 4.333 3.146 1.00 0.00 H new ATOM 0 HA TYR A 13 2.692 2.463 3.851 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.249 2.813 4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.299 1.156 4.265 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.753 4.440 5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.364 0.564 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.391 4.875 7.736 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.002 1.002 8.843 1.00 0.00 H new ATOM 0 HH TYR A 13 1.877 2.429 10.283 1.00 0.00 H new ATOM 231 N ARG A 14 2.749 0.489 2.363 1.00 0.00 N ATOM 232 CA ARG A 14 2.882 -0.610 1.416 1.00 0.00 C ATOM 233 C ARG A 14 3.152 -1.924 2.141 1.00 0.00 C ATOM 234 O ARG A 14 3.130 -1.982 3.370 1.00 0.00 O ATOM 235 CB ARG A 14 4.008 -0.319 0.422 1.00 0.00 C ATOM 236 CG ARG A 14 3.800 0.960 -0.375 1.00 0.00 C ATOM 237 CD ARG A 14 5.085 1.766 -0.488 1.00 0.00 C ATOM 238 NE ARG A 14 5.553 2.242 0.814 1.00 0.00 N ATOM 239 CZ ARG A 14 6.512 1.652 1.526 1.00 0.00 C ATOM 240 NH1 ARG A 14 7.109 0.553 1.081 1.00 0.00 N ATOM 241 NH2 ARG A 14 6.874 2.163 2.695 1.00 0.00 N ATOM 0 H ARG A 14 3.478 0.522 3.076 1.00 0.00 H new ATOM 0 HA ARG A 14 1.942 -0.705 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.951 -0.250 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.098 -1.157 -0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.436 0.713 -1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.031 1.566 0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.859 1.151 -0.948 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.921 2.618 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 14 5.117 3.079 1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.835 0.151 0.185 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.842 0.111 1.635 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.418 3.005 3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.608 1.714 3.243 1.00 0.00 H new ATOM 255 N ARG A 15 3.408 -2.978 1.371 1.00 0.00 N ATOM 256 CA ARG A 15 3.683 -4.295 1.940 1.00 0.00 C ATOM 257 C ARG A 15 2.452 -4.848 2.649 1.00 0.00 C ATOM 258 O ARG A 15 1.560 -4.097 3.044 1.00 0.00 O ATOM 259 CB ARG A 15 4.864 -4.221 2.912 1.00 0.00 C ATOM 260 CG ARG A 15 6.142 -4.832 2.364 1.00 0.00 C ATOM 261 CD ARG A 15 7.073 -3.771 1.800 1.00 0.00 C ATOM 262 NE ARG A 15 7.006 -3.703 0.343 1.00 0.00 N ATOM 263 CZ ARG A 15 7.466 -4.658 -0.465 1.00 0.00 C ATOM 264 NH1 ARG A 15 8.025 -5.751 0.041 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.364 -4.520 -1.779 1.00 0.00 N ATOM 0 H ARG A 15 3.431 -2.946 0.352 1.00 0.00 H new ATOM 0 HA ARG A 15 3.941 -4.970 1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.050 -3.177 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.595 -4.731 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.652 -5.381 3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.896 -5.553 1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.813 -2.800 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.097 -3.987 2.106 1.00 0.00 H new ATOM 0 HE ARG A 15 6.583 -2.877 -0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.104 -5.862 1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.376 -6.479 -0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.934 -3.683 -2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.716 -5.251 -2.397 1.00 0.00 H new ATOM 279 N CYS A 16 2.411 -6.167 2.808 1.00 0.00 N ATOM 280 CA CYS A 16 1.290 -6.822 3.469 1.00 0.00 C ATOM 281 C CYS A 16 1.776 -7.950 4.375 1.00 0.00 C ATOM 282 O CYS A 16 2.960 -8.286 4.385 1.00 0.00 O ATOM 283 CB CYS A 16 0.311 -7.373 2.430 1.00 0.00 C ATOM 284 SG CYS A 16 -1.197 -6.371 2.225 1.00 0.00 S ATOM 0 H CYS A 16 3.142 -6.803 2.488 1.00 0.00 H new ATOM 0 HA CYS A 16 0.779 -6.081 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.820 -7.445 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.026 -8.385 2.716 1.00 0.00 H new ATOM 289 N ARG A 17 0.854 -8.531 5.136 1.00 0.00 N ATOM 290 CA ARG A 17 1.188 -9.622 6.045 1.00 0.00 C ATOM 291 C ARG A 17 2.234 -9.181 7.064 1.00 0.00 C ATOM 292 O ARG A 17 2.306 -7.968 7.351 1.00 0.00 O ATOM 293 CB ARG A 17 1.701 -10.828 5.257 1.00 0.00 C ATOM 294 CG ARG A 17 0.792 -11.236 4.109 1.00 0.00 C ATOM 295 CD ARG A 17 0.121 -12.574 4.376 1.00 0.00 C ATOM 296 NE ARG A 17 -0.545 -12.603 5.676 1.00 0.00 N ATOM 297 CZ ARG A 17 -1.692 -11.980 5.937 1.00 0.00 C ATOM 298 NH1 ARG A 17 -2.302 -11.278 4.990 1.00 0.00 N ATOM 299 NH2 ARG A 17 -2.230 -12.061 7.145 1.00 0.00 N ATOM 300 OXT ARG A 17 2.974 -10.053 7.566 1.00 0.00 O ATOM 0 H ARG A 17 -0.131 -8.265 5.141 1.00 0.00 H new ATOM 0 HA ARG A 17 0.283 -9.906 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.691 -10.599 4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.816 -11.673 5.936 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.031 -10.471 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.372 -11.296 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.607 -12.777 3.591 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.866 -13.368 4.333 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.105 -13.132 6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.892 -11.214 4.058 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.181 -10.802 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.765 -12.601 7.875 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.109 -11.584 7.345 1.00 0.00 H new TER 314 ARG A 17