USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.194 (180deg=-0.194) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.258 0.246 2.275 1.00 0.00 N ATOM 2 CA ARG A 1 12.030 1.630 2.607 1.00 0.00 C ATOM 3 C ARG A 1 11.109 2.279 1.589 1.00 0.00 C ATOM 4 O ARG A 1 10.760 3.457 1.712 1.00 0.00 O ATOM 5 CB ARG A 1 13.346 2.398 2.706 1.00 0.00 C ATOM 6 CG ARG A 1 14.141 2.452 1.412 1.00 0.00 C ATOM 7 CD ARG A 1 15.398 3.266 1.584 1.00 0.00 C ATOM 8 NE ARG A 1 15.107 4.642 1.987 1.00 0.00 N ATOM 9 CZ ARG A 1 15.961 5.442 2.620 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.212 5.042 2.847 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.571 6.646 3.001 1.00 0.00 N ATOM 0 H3 ARG A 1 12.890 -0.181 2.982 1.00 0.00 H new ATOM 0 HA ARG A 1 11.547 1.665 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.134 3.417 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.963 1.939 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.399 1.441 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.528 2.886 0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.035 2.796 2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.957 3.272 0.648 1.00 0.00 H new ATOM 0 HE ARG A 1 14.183 5.015 1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.517 4.120 2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.864 5.658 3.333 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.619 6.958 2.809 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.222 7.263 3.487 1.00 0.00 H new ATOM 25 N TRP A 2 10.716 1.519 0.599 1.00 0.00 N ATOM 26 CA TRP A 2 9.844 2.013 -0.428 1.00 0.00 C ATOM 27 C TRP A 2 8.420 1.649 -0.067 1.00 0.00 C ATOM 28 O TRP A 2 8.034 0.480 -0.113 1.00 0.00 O ATOM 29 CB TRP A 2 10.246 1.421 -1.778 1.00 0.00 C ATOM 30 CG TRP A 2 9.528 2.016 -2.950 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.291 1.696 -3.382 1.00 0.00 C ATOM 32 CD2 TRP A 2 10.019 3.025 -3.844 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.968 2.434 -4.498 1.00 0.00 N ATOM 34 CE2 TRP A 2 9.016 3.258 -4.799 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.208 3.749 -3.927 1.00 0.00 C ATOM 36 CZ2 TRP A 2 9.163 4.185 -5.825 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.356 4.670 -4.947 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.338 4.880 -5.884 1.00 0.00 C ATOM 0 H TRP A 2 10.992 0.544 0.485 1.00 0.00 H new ATOM 0 HA TRP A 2 9.922 3.097 -0.507 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.319 1.557 -1.916 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.061 0.347 -1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.646 0.965 -2.918 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.091 2.376 -5.015 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.998 3.593 -3.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.378 4.349 -6.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.272 5.237 -5.022 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.484 5.606 -6.670 1.00 0.00 H new ATOM 49 N CYS A 3 7.665 2.631 0.336 1.00 0.00 N ATOM 50 CA CYS A 3 6.302 2.430 0.750 1.00 0.00 C ATOM 51 C CYS A 3 5.350 3.068 -0.231 1.00 0.00 C ATOM 52 O CYS A 3 5.469 4.253 -0.554 1.00 0.00 O ATOM 53 CB CYS A 3 6.067 2.994 2.150 1.00 0.00 C ATOM 54 SG CYS A 3 7.060 2.218 3.468 1.00 0.00 S ATOM 0 H CYS A 3 7.978 3.600 0.388 1.00 0.00 H new ATOM 0 HA CYS A 3 6.115 1.356 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.281 4.063 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.011 2.883 2.398 1.00 0.00 H new ATOM 59 N PHE A 4 4.422 2.291 -0.705 1.00 0.00 N ATOM 60 CA PHE A 4 3.436 2.752 -1.638 1.00 0.00 C ATOM 61 C PHE A 4 2.041 2.455 -1.117 1.00 0.00 C ATOM 62 O PHE A 4 1.863 1.631 -0.212 1.00 0.00 O ATOM 63 CB PHE A 4 3.673 2.172 -3.049 1.00 0.00 C ATOM 64 CG PHE A 4 3.702 0.668 -3.130 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.859 -0.033 -2.838 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.579 -0.039 -3.512 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.894 -1.406 -2.922 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.608 -1.413 -3.597 1.00 0.00 C ATOM 69 CZ PHE A 4 3.766 -2.098 -3.302 1.00 0.00 C ATOM 0 H PHE A 4 4.327 1.307 -0.452 1.00 0.00 H new ATOM 0 HA PHE A 4 3.530 3.834 -1.735 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.890 2.540 -3.712 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.619 2.558 -3.429 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.747 0.505 -2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.668 0.492 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.804 -1.939 -2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.722 -1.954 -3.895 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.789 -3.176 -3.369 1.00 0.00 H new ATOM 79 N ARG A 5 1.075 3.144 -1.644 1.00 0.00 N ATOM 80 CA ARG A 5 -0.291 3.022 -1.209 1.00 0.00 C ATOM 81 C ARG A 5 -1.096 2.241 -2.218 1.00 0.00 C ATOM 82 O ARG A 5 -1.028 2.516 -3.413 1.00 0.00 O ATOM 83 CB ARG A 5 -0.884 4.413 -1.063 1.00 0.00 C ATOM 84 CG ARG A 5 -2.343 4.448 -0.639 1.00 0.00 C ATOM 85 CD ARG A 5 -2.839 5.877 -0.552 1.00 0.00 C ATOM 86 NE ARG A 5 -2.634 6.602 -1.813 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.575 7.931 -1.927 1.00 0.00 C ATOM 88 NH1 ARG A 5 -2.810 8.703 -0.874 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.300 8.480 -3.101 1.00 0.00 N ATOM 0 H ARG A 5 1.211 3.817 -2.399 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.319 2.496 -0.255 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.295 4.968 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.785 4.935 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.948 3.890 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.458 3.958 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.899 5.879 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.318 6.394 0.254 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.529 6.050 -2.664 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.037 8.282 0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.764 9.718 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.134 7.888 -3.915 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.254 9.495 -3.191 1.00 0.00 H new ATOM 103 N VAL A 6 -1.834 1.275 -1.748 1.00 0.00 N ATOM 104 CA VAL A 6 -2.726 0.514 -2.596 1.00 0.00 C ATOM 105 C VAL A 6 -4.131 0.685 -2.049 1.00 0.00 C ATOM 106 O VAL A 6 -4.337 0.589 -0.836 1.00 0.00 O ATOM 107 CB VAL A 6 -2.368 -0.996 -2.627 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.256 -1.737 -3.612 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.907 -1.206 -2.977 1.00 0.00 C ATOM 0 H VAL A 6 -1.839 0.988 -0.769 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.639 0.883 -3.618 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.540 -1.399 -1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.989 -2.794 -3.619 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.299 -1.628 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.118 -1.322 -4.610 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.686 -2.273 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.703 -0.780 -3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.280 -0.715 -2.232 1.00 0.00 H new ATOM 119 N CYS A 7 -5.074 0.969 -2.907 1.00 0.00 N ATOM 120 CA CYS A 7 -6.430 1.198 -2.487 1.00 0.00 C ATOM 121 C CYS A 7 -7.389 0.293 -3.231 1.00 0.00 C ATOM 122 O CYS A 7 -7.228 0.064 -4.433 1.00 0.00 O ATOM 123 CB CYS A 7 -6.822 2.655 -2.736 1.00 0.00 C ATOM 124 SG CYS A 7 -5.783 3.901 -1.893 1.00 0.00 S ATOM 0 H CYS A 7 -4.925 1.048 -3.913 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.490 0.978 -1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.788 2.844 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.856 2.795 -2.420 1.00 0.00 H new ATOM 129 N TYR A 8 -8.352 -0.255 -2.521 1.00 0.00 N ATOM 130 CA TYR A 8 -9.401 -1.030 -3.134 1.00 0.00 C ATOM 131 C TYR A 8 -10.690 -0.828 -2.349 1.00 0.00 C ATOM 132 O TYR A 8 -10.688 -0.919 -1.120 1.00 0.00 O ATOM 133 CB TYR A 8 -9.029 -2.531 -3.252 1.00 0.00 C ATOM 134 CG TYR A 8 -9.108 -3.353 -1.980 1.00 0.00 C ATOM 135 CD1 TYR A 8 -8.219 -3.161 -0.937 1.00 0.00 C ATOM 136 CD2 TYR A 8 -10.071 -4.341 -1.849 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.290 -3.934 0.205 1.00 0.00 C ATOM 138 CE2 TYR A 8 -10.152 -5.113 -0.714 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.261 -4.908 0.308 1.00 0.00 C ATOM 140 OH TYR A 8 -9.327 -5.686 1.433 1.00 0.00 O ATOM 0 H TYR A 8 -8.427 -0.174 -1.507 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.544 -0.679 -4.156 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.685 -2.987 -3.993 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.013 -2.600 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.460 -2.397 -1.017 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.771 -4.508 -2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.590 -3.777 1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.912 -5.875 -0.628 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.067 -6.323 1.348 1.00 0.00 H new ATOM 150 N ARG A 9 -11.746 -0.423 -3.046 1.00 0.00 N ATOM 151 CA ARG A 9 -13.093 -0.214 -2.461 1.00 0.00 C ATOM 152 C ARG A 9 -13.103 0.937 -1.413 1.00 0.00 C ATOM 153 O ARG A 9 -14.105 1.187 -0.733 1.00 0.00 O ATOM 154 CB ARG A 9 -13.644 -1.555 -1.872 1.00 0.00 C ATOM 155 CG ARG A 9 -15.095 -1.548 -1.338 1.00 0.00 C ATOM 156 CD ARG A 9 -16.129 -1.185 -2.412 1.00 0.00 C ATOM 157 NE ARG A 9 -16.047 0.227 -2.838 1.00 0.00 N ATOM 158 CZ ARG A 9 -16.485 0.703 -4.014 1.00 0.00 C ATOM 159 NH1 ARG A 9 -17.077 -0.109 -4.880 1.00 0.00 N ATOM 160 NH2 ARG A 9 -16.328 1.994 -4.311 1.00 0.00 N ATOM 0 H ARG A 9 -11.705 -0.225 -4.046 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.763 0.101 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.573 -2.319 -2.646 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.986 -1.863 -1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.331 -2.532 -0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.170 -0.837 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.985 -1.829 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -17.129 -1.385 -2.028 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.625 0.891 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -17.200 -1.096 -4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.410 0.253 -5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.875 2.619 -3.644 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.661 2.356 -5.205 1.00 0.00 H new ATOM 174 N GLY A 10 -12.025 1.680 -1.360 1.00 0.00 N ATOM 175 CA GLY A 10 -11.913 2.744 -0.401 1.00 0.00 C ATOM 176 C GLY A 10 -10.888 2.434 0.666 1.00 0.00 C ATOM 177 O GLY A 10 -10.499 3.312 1.442 1.00 0.00 O ATOM 0 H GLY A 10 -11.215 1.566 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.638 3.666 -0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.883 2.916 0.066 1.00 0.00 H new ATOM 181 N ILE A 11 -10.433 1.200 0.702 1.00 0.00 N ATOM 182 CA ILE A 11 -9.452 0.783 1.675 1.00 0.00 C ATOM 183 C ILE A 11 -8.063 0.975 1.123 1.00 0.00 C ATOM 184 O ILE A 11 -7.678 0.336 0.144 1.00 0.00 O ATOM 185 CB ILE A 11 -9.658 -0.696 2.118 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.006 -0.855 2.836 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.509 -1.188 3.004 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.143 -0.018 4.098 1.00 0.00 C ATOM 0 H ILE A 11 -10.731 0.464 0.062 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.580 1.407 2.560 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.663 -1.315 1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.806 -0.586 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.146 -1.905 3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.690 -2.224 3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.571 -1.123 2.453 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.448 -0.568 3.898 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.123 -0.189 4.543 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.367 -0.302 4.809 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.037 1.038 3.848 1.00 0.00 H new ATOM 200 N CYS A 12 -7.344 1.875 1.719 1.00 0.00 N ATOM 201 CA CYS A 12 -6.000 2.152 1.330 1.00 0.00 C ATOM 202 C CYS A 12 -5.046 1.626 2.370 1.00 0.00 C ATOM 203 O CYS A 12 -5.152 1.966 3.552 1.00 0.00 O ATOM 204 CB CYS A 12 -5.810 3.647 1.136 1.00 0.00 C ATOM 205 SG CYS A 12 -6.824 4.354 -0.210 1.00 0.00 S ATOM 0 H CYS A 12 -7.679 2.443 2.497 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.792 1.653 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.053 4.158 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.759 3.846 0.928 1.00 0.00 H new ATOM 210 N TYR A 13 -4.154 0.777 1.954 1.00 0.00 N ATOM 211 CA TYR A 13 -3.160 0.221 2.832 1.00 0.00 C ATOM 212 C TYR A 13 -1.767 0.553 2.330 1.00 0.00 C ATOM 213 O TYR A 13 -1.578 0.860 1.135 1.00 0.00 O ATOM 214 CB TYR A 13 -3.374 -1.294 3.059 1.00 0.00 C ATOM 215 CG TYR A 13 -3.461 -2.146 1.803 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.331 -2.725 1.252 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.683 -2.387 1.185 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.413 -3.516 0.126 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.766 -3.173 0.058 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.632 -3.735 -0.464 1.00 0.00 C ATOM 221 OH TYR A 13 -3.717 -4.525 -1.576 1.00 0.00 O ATOM 0 H TYR A 13 -4.093 0.447 0.991 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.269 0.683 3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.556 -1.669 3.674 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.291 -1.430 3.632 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.369 -2.554 1.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.581 -1.951 1.596 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.521 -3.961 -0.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.722 -3.346 -0.413 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.651 -4.579 -1.868 1.00 0.00 H new ATOM 231 N ARG A 14 -0.809 0.511 3.220 1.00 0.00 N ATOM 232 CA ARG A 14 0.539 0.911 2.918 1.00 0.00 C ATOM 233 C ARG A 14 1.399 -0.329 2.738 1.00 0.00 C ATOM 234 O ARG A 14 1.532 -1.138 3.657 1.00 0.00 O ATOM 235 CB ARG A 14 1.074 1.756 4.084 1.00 0.00 C ATOM 236 CG ARG A 14 2.335 2.564 3.798 1.00 0.00 C ATOM 237 CD ARG A 14 2.063 3.636 2.755 1.00 0.00 C ATOM 238 NE ARG A 14 3.161 4.603 2.640 1.00 0.00 N ATOM 239 CZ ARG A 14 3.280 5.522 1.669 1.00 0.00 C ATOM 240 NH1 ARG A 14 2.373 5.597 0.709 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.289 6.381 1.693 1.00 0.00 N ATOM 0 H ARG A 14 -0.944 0.196 4.181 1.00 0.00 H new ATOM 0 HA ARG A 14 0.564 1.498 2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.289 2.444 4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.274 1.093 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.692 3.027 4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.126 1.901 3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.898 3.162 1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.145 4.164 3.013 1.00 0.00 H new ATOM 0 HE ARG A 14 3.890 4.574 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.580 4.955 0.705 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.466 6.297 -0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.973 6.343 2.448 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.381 7.080 0.956 1.00 0.00 H new ATOM 255 N LYS A 15 1.937 -0.499 1.570 1.00 0.00 N ATOM 256 CA LYS A 15 2.808 -1.612 1.291 1.00 0.00 C ATOM 257 C LYS A 15 4.230 -1.125 1.267 1.00 0.00 C ATOM 258 O LYS A 15 4.577 -0.240 0.482 1.00 0.00 O ATOM 259 CB LYS A 15 2.453 -2.280 -0.043 1.00 0.00 C ATOM 260 CG LYS A 15 1.103 -2.982 -0.069 1.00 0.00 C ATOM 261 CD LYS A 15 1.046 -4.180 0.885 1.00 0.00 C ATOM 262 CE LYS A 15 2.022 -5.281 0.484 1.00 0.00 C ATOM 263 NZ LYS A 15 1.924 -6.457 1.366 1.00 0.00 N ATOM 0 H LYS A 15 1.788 0.127 0.779 1.00 0.00 H new ATOM 0 HA LYS A 15 2.684 -2.360 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.468 -1.523 -0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.228 -3.006 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.322 -2.271 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.892 -3.319 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.272 -3.847 1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.033 -4.582 0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.825 -5.583 -0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.039 -4.891 0.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.605 -7.180 1.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.137 -6.176 2.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.961 -6.846 1.320 1.00 0.00 H new ATOM 277 N CYS A 16 5.033 -1.656 2.131 1.00 0.00 N ATOM 278 CA CYS A 16 6.404 -1.258 2.214 1.00 0.00 C ATOM 279 C CYS A 16 7.321 -2.374 1.801 1.00 0.00 C ATOM 280 O CYS A 16 7.176 -3.513 2.238 1.00 0.00 O ATOM 281 CB CYS A 16 6.752 -0.781 3.625 1.00 0.00 C ATOM 282 SG CYS A 16 5.871 0.726 4.151 1.00 0.00 S ATOM 0 H CYS A 16 4.759 -2.377 2.799 1.00 0.00 H new ATOM 0 HA CYS A 16 6.546 -0.427 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.530 -1.582 4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.825 -0.597 3.679 1.00 0.00 H new ATOM 287 N ARG A 17 8.209 -2.064 0.907 1.00 0.00 N ATOM 288 CA ARG A 17 9.247 -2.962 0.508 1.00 0.00 C ATOM 289 C ARG A 17 10.530 -2.323 0.933 1.00 0.00 C ATOM 290 O ARG A 17 11.011 -1.416 0.260 1.00 0.00 O ATOM 291 CB ARG A 17 9.266 -3.175 -1.007 1.00 0.00 C ATOM 292 CG ARG A 17 7.984 -3.721 -1.589 1.00 0.00 C ATOM 293 CD ARG A 17 8.106 -3.922 -3.089 1.00 0.00 C ATOM 294 NE ARG A 17 8.472 -2.683 -3.798 1.00 0.00 N ATOM 295 CZ ARG A 17 7.892 -2.227 -4.915 1.00 0.00 C ATOM 296 NH1 ARG A 17 6.859 -2.868 -5.457 1.00 0.00 N ATOM 297 NH2 ARG A 17 8.356 -1.131 -5.485 1.00 0.00 N ATOM 0 H ARG A 17 8.233 -1.165 0.426 1.00 0.00 H new ATOM 0 HA ARG A 17 9.093 -3.940 0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.491 -2.224 -1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.079 -3.858 -1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.739 -4.669 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.164 -3.035 -1.376 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.857 -4.687 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.159 -4.294 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 17 9.231 -2.126 -3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.500 -3.717 -5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.426 -2.510 -6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.150 -0.639 -5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.921 -0.776 -6.336 1.00 0.00 H new ATOM 311 N GLY A 18 11.019 -2.705 2.089 1.00 0.00 N ATOM 312 CA GLY A 18 12.225 -2.120 2.619 1.00 0.00 C ATOM 313 C GLY A 18 11.965 -0.713 3.106 1.00 0.00 C ATOM 314 O GLY A 18 11.452 -0.507 4.215 1.00 0.00 O ATOM 0 H GLY A 18 10.598 -3.421 2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.602 -2.731 3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.998 -2.107 1.850 1.00 0.00 H new TER 318 GLY A 18