USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 8 TYR OH : rot -93:sc= 0.371! USER MOD Single : A 13 TYR OH : rot -151:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -2.348 -0.301 3.374 1.00 0.00 N ATOM 26 CA TRP A 2 -1.019 -0.831 3.703 1.00 0.00 C ATOM 27 C TRP A 2 -0.338 -1.503 2.493 1.00 0.00 C ATOM 28 O TRP A 2 -0.484 -1.042 1.363 1.00 0.00 O ATOM 29 CB TRP A 2 -1.113 -1.810 4.881 1.00 0.00 C ATOM 30 CG TRP A 2 -2.010 -1.342 5.987 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.226 -0.051 6.379 1.00 0.00 C ATOM 32 CD2 TRP A 2 -2.806 -2.162 6.853 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.104 -0.020 7.435 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.475 -1.303 7.743 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.018 -3.541 6.959 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.339 -1.775 8.728 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.877 -4.007 7.937 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.529 -3.127 8.809 1.00 0.00 C ATOM 0 HA TRP A 2 -0.395 0.016 3.989 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.474 -2.771 4.515 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.114 -1.977 5.283 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.773 0.818 5.925 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.427 0.821 7.912 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.521 -4.228 6.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.841 -1.098 9.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.048 -5.069 8.030 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.195 -3.524 9.561 1.00 0.00 H new ATOM 49 N CYS A 3 0.439 -2.571 2.766 1.00 0.00 N ATOM 50 CA CYS A 3 1.202 -3.324 1.740 1.00 0.00 C ATOM 51 C CYS A 3 0.688 -3.103 0.318 1.00 0.00 C ATOM 52 O CYS A 3 -0.521 -3.041 0.089 1.00 0.00 O ATOM 53 CB CYS A 3 1.205 -4.833 2.039 1.00 0.00 C ATOM 54 SG CYS A 3 0.831 -5.299 3.766 1.00 0.00 S ATOM 0 H CYS A 3 0.558 -2.940 3.709 1.00 0.00 H new ATOM 0 HA CYS A 3 2.217 -2.931 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.478 -5.316 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.184 -5.235 1.777 1.00 0.00 H new ATOM 59 N PHE A 4 1.625 -2.984 -0.635 1.00 0.00 N ATOM 60 CA PHE A 4 1.296 -2.765 -2.034 1.00 0.00 C ATOM 61 C PHE A 4 1.122 -1.288 -2.279 1.00 0.00 C ATOM 62 O PHE A 4 0.709 -0.546 -1.388 1.00 0.00 O ATOM 63 CB PHE A 4 0.030 -3.515 -2.454 1.00 0.00 C ATOM 64 CG PHE A 4 -0.028 -4.925 -1.953 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.005 -5.809 -2.213 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.123 -5.367 -1.230 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.950 -7.110 -1.756 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.185 -6.669 -0.773 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.147 -7.543 -1.037 1.00 0.00 C ATOM 0 H PHE A 4 2.626 -3.038 -0.449 1.00 0.00 H new ATOM 0 HA PHE A 4 2.117 -3.154 -2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.842 -2.972 -2.088 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.033 -3.522 -3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.863 -5.477 -2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.936 -4.687 -1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.764 -7.789 -1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.044 -7.004 -0.210 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.194 -8.562 -0.682 1.00 0.00 H new ATOM 79 N ARG A 5 1.437 -0.856 -3.483 1.00 0.00 N ATOM 80 CA ARG A 5 1.308 0.540 -3.828 1.00 0.00 C ATOM 81 C ARG A 5 -0.156 0.895 -4.019 1.00 0.00 C ATOM 82 O ARG A 5 -0.577 1.371 -5.075 1.00 0.00 O ATOM 83 CB ARG A 5 2.137 0.839 -5.061 1.00 0.00 C ATOM 84 CG ARG A 5 3.574 0.376 -4.904 1.00 0.00 C ATOM 85 CD ARG A 5 4.337 0.503 -6.212 1.00 0.00 C ATOM 86 NE ARG A 5 5.747 0.829 -6.005 1.00 0.00 N ATOM 87 CZ ARG A 5 6.715 0.497 -6.860 1.00 0.00 C ATOM 88 NH1 ARG A 5 6.425 -0.145 -7.987 1.00 0.00 N ATOM 89 NH2 ARG A 5 7.972 0.819 -6.594 1.00 0.00 N ATOM 0 H ARG A 5 1.783 -1.452 -4.235 1.00 0.00 H new ATOM 0 HA ARG A 5 1.688 1.161 -3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.690 0.349 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.121 1.911 -5.258 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.067 0.968 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.590 -0.661 -4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.261 -0.432 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.874 1.276 -6.826 1.00 0.00 H new ATOM 0 HE ARG A 5 6.005 1.339 -5.160 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.458 -0.386 -8.202 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.170 -0.396 -8.637 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.199 1.321 -5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.713 0.565 -7.248 1.00 0.00 H new ATOM 103 N VAL A 6 -0.915 0.653 -2.958 1.00 0.00 N ATOM 104 CA VAL A 6 -2.338 0.928 -2.924 1.00 0.00 C ATOM 105 C VAL A 6 -2.583 2.435 -2.795 1.00 0.00 C ATOM 106 O VAL A 6 -3.719 2.903 -2.887 1.00 0.00 O ATOM 107 CB VAL A 6 -3.008 0.158 -1.754 1.00 0.00 C ATOM 108 CG1 VAL A 6 -2.121 0.159 -0.504 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.393 0.716 -1.443 1.00 0.00 C ATOM 0 H VAL A 6 -0.553 0.257 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.785 0.586 -3.857 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.131 -0.877 -2.073 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.619 -0.388 0.296 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.169 -0.320 -0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.943 1.186 -0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.835 0.155 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.308 1.766 -1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.028 0.626 -2.325 1.00 0.00 H new ATOM 119 N CYS A 7 -1.499 3.190 -2.590 1.00 0.00 N ATOM 120 CA CYS A 7 -1.571 4.642 -2.453 1.00 0.00 C ATOM 121 C CYS A 7 -2.738 5.050 -1.573 1.00 0.00 C ATOM 122 O CYS A 7 -3.608 5.824 -1.971 1.00 0.00 O ATOM 123 CB CYS A 7 -1.638 5.299 -3.832 1.00 0.00 C ATOM 124 SG CYS A 7 -0.421 4.619 -5.016 1.00 0.00 S ATOM 0 H CYS A 7 -0.555 2.812 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.665 4.993 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.641 5.172 -4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.471 6.371 -3.725 1.00 0.00 H new ATOM 129 N TYR A 8 -2.718 4.523 -0.356 1.00 0.00 N ATOM 130 CA TYR A 8 -3.736 4.810 0.638 1.00 0.00 C ATOM 131 C TYR A 8 -3.147 5.724 1.696 1.00 0.00 C ATOM 132 O TYR A 8 -1.944 5.988 1.688 1.00 0.00 O ATOM 133 CB TYR A 8 -4.242 3.499 1.272 1.00 0.00 C ATOM 134 CG TYR A 8 -3.825 3.275 2.720 1.00 0.00 C ATOM 135 CD1 TYR A 8 -2.510 3.474 3.134 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.754 2.867 3.670 1.00 0.00 C ATOM 137 CE1 TYR A 8 -2.135 3.271 4.452 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.386 2.663 4.988 1.00 0.00 C ATOM 139 CZ TYR A 8 -3.077 2.867 5.373 1.00 0.00 C ATOM 140 OH TYR A 8 -2.711 2.666 6.685 1.00 0.00 O ATOM 0 H TYR A 8 -1.992 3.883 -0.032 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.584 5.306 0.166 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.331 3.485 1.218 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.882 2.662 0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.770 3.792 2.415 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.780 2.707 3.374 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.111 3.428 4.756 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.121 2.345 5.713 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.483 1.723 6.820 1.00 0.00 H new ATOM 150 N ARG A 9 -3.976 6.174 2.625 1.00 0.00 N ATOM 151 CA ARG A 9 -3.510 7.020 3.703 1.00 0.00 C ATOM 152 C ARG A 9 -2.481 8.036 3.197 1.00 0.00 C ATOM 153 O ARG A 9 -1.531 8.390 3.893 1.00 0.00 O ATOM 154 CB ARG A 9 -2.930 6.126 4.799 1.00 0.00 C ATOM 155 CG ARG A 9 -3.078 6.697 6.192 1.00 0.00 C ATOM 156 CD ARG A 9 -2.073 7.799 6.411 1.00 0.00 C ATOM 157 NE ARG A 9 -1.875 8.102 7.828 1.00 0.00 N ATOM 158 CZ ARG A 9 -2.731 8.810 8.564 1.00 0.00 C ATOM 159 NH1 ARG A 9 -3.846 9.287 8.028 1.00 0.00 N ATOM 160 NH2 ARG A 9 -2.468 9.040 9.843 1.00 0.00 N ATOM 0 H ARG A 9 -4.974 5.965 2.651 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.340 7.596 4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.421 5.154 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.873 5.957 4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.088 7.083 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.934 5.911 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.120 7.511 5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.406 8.699 5.893 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.031 7.750 8.280 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.054 9.113 7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.496 9.828 8.599 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.612 8.675 10.261 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.121 9.582 10.409 1.00 0.00 H new ATOM 174 N GLY A 10 -2.698 8.499 1.968 1.00 0.00 N ATOM 175 CA GLY A 10 -1.813 9.476 1.356 1.00 0.00 C ATOM 176 C GLY A 10 -0.394 8.972 1.135 1.00 0.00 C ATOM 177 O GLY A 10 0.566 9.658 1.484 1.00 0.00 O ATOM 0 H GLY A 10 -3.480 8.211 1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.233 9.781 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.778 10.365 1.986 1.00 0.00 H new ATOM 181 N ILE A 11 -0.250 7.782 0.550 1.00 0.00 N ATOM 182 CA ILE A 11 1.080 7.228 0.294 1.00 0.00 C ATOM 183 C ILE A 11 0.999 5.835 -0.338 1.00 0.00 C ATOM 184 O ILE A 11 0.341 4.937 0.193 1.00 0.00 O ATOM 185 CB ILE A 11 1.925 7.183 1.600 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.092 6.175 1.496 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.037 6.873 2.801 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.891 4.895 2.288 1.00 0.00 C ATOM 0 H ILE A 11 -1.025 7.191 0.249 1.00 0.00 H new ATOM 0 HA ILE A 11 1.575 7.890 -0.417 1.00 0.00 H new ATOM 0 HB ILE A 11 2.367 8.169 1.742 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.242 5.919 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.006 6.660 1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.645 6.845 3.705 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.275 7.646 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.556 5.906 2.658 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.757 4.247 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.774 5.136 3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.997 4.383 1.931 1.00 0.00 H new ATOM 200 N CYS A 12 1.696 5.660 -1.467 1.00 0.00 N ATOM 201 CA CYS A 12 1.735 4.373 -2.156 1.00 0.00 C ATOM 202 C CYS A 12 2.578 3.412 -1.352 1.00 0.00 C ATOM 203 O CYS A 12 3.690 3.049 -1.738 1.00 0.00 O ATOM 204 CB CYS A 12 2.284 4.522 -3.575 1.00 0.00 C ATOM 205 SG CYS A 12 1.297 5.642 -4.632 1.00 0.00 S ATOM 0 H CYS A 12 2.239 6.395 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 12 0.721 3.983 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.307 4.895 -3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.327 3.539 -4.044 1.00 0.00 H new ATOM 210 N TYR A 13 2.033 3.027 -0.209 1.00 0.00 N ATOM 211 CA TYR A 13 2.699 2.130 0.712 1.00 0.00 C ATOM 212 C TYR A 13 3.413 0.986 -0.002 1.00 0.00 C ATOM 213 O TYR A 13 2.959 0.509 -1.041 1.00 0.00 O ATOM 214 CB TYR A 13 1.691 1.579 1.704 1.00 0.00 C ATOM 215 CG TYR A 13 2.361 0.893 2.846 1.00 0.00 C ATOM 216 CD1 TYR A 13 2.934 1.623 3.871 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.448 -0.481 2.878 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.578 1.000 4.912 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.096 -1.125 3.917 1.00 0.00 C ATOM 220 CZ TYR A 13 3.659 -0.379 4.934 1.00 0.00 C ATOM 221 OH TYR A 13 4.309 -1.010 5.971 1.00 0.00 O ATOM 0 H TYR A 13 1.111 3.332 0.104 1.00 0.00 H new ATOM 0 HA TYR A 13 3.463 2.704 1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.070 2.391 2.081 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.027 0.879 1.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.874 2.701 3.853 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.005 -1.063 2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.018 1.584 5.707 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.161 -2.203 3.933 1.00 0.00 H new ATOM 0 HH TYR A 13 4.687 -1.856 5.653 1.00 0.00 H new ATOM 231 N ARG A 14 4.540 0.562 0.571 1.00 0.00 N ATOM 232 CA ARG A 14 5.337 -0.517 -0.002 1.00 0.00 C ATOM 233 C ARG A 14 6.449 -0.950 0.960 1.00 0.00 C ATOM 234 O ARG A 14 7.599 -0.558 0.790 1.00 0.00 O ATOM 235 CB ARG A 14 5.952 -0.054 -1.327 1.00 0.00 C ATOM 236 CG ARG A 14 5.258 -0.614 -2.557 1.00 0.00 C ATOM 237 CD ARG A 14 5.690 -2.048 -2.824 1.00 0.00 C ATOM 238 NE ARG A 14 4.817 -2.722 -3.781 1.00 0.00 N ATOM 239 CZ ARG A 14 5.057 -2.788 -5.088 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.138 -2.216 -5.605 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.210 -3.425 -5.882 1.00 0.00 N ATOM 0 H ARG A 14 4.920 0.952 1.433 1.00 0.00 H new ATOM 0 HA ARG A 14 4.684 -1.372 -0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.922 1.035 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.002 -0.345 -1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.178 -0.576 -2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.489 0.006 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.712 -2.052 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.695 -2.604 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 14 3.972 -3.169 -3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.792 -1.721 -4.999 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.314 -2.272 -6.608 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.376 -3.863 -5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.392 -3.477 -6.884 1.00 0.00 H new ATOM 255 N ARG A 15 6.094 -1.762 1.968 1.00 0.00 N ATOM 256 CA ARG A 15 7.066 -2.254 2.960 1.00 0.00 C ATOM 257 C ARG A 15 6.353 -2.936 4.134 1.00 0.00 C ATOM 258 O ARG A 15 6.281 -2.385 5.230 1.00 0.00 O ATOM 259 CB ARG A 15 7.938 -1.109 3.494 1.00 0.00 C ATOM 260 CG ARG A 15 9.235 -0.914 2.725 1.00 0.00 C ATOM 261 CD ARG A 15 10.448 -1.340 3.533 1.00 0.00 C ATOM 262 NE ARG A 15 11.173 -2.426 2.881 1.00 0.00 N ATOM 263 CZ ARG A 15 11.977 -2.256 1.835 1.00 0.00 C ATOM 264 NH1 ARG A 15 12.164 -1.045 1.324 1.00 0.00 N ATOM 265 NH2 ARG A 15 12.591 -3.299 1.293 1.00 0.00 N ATOM 0 H ARG A 15 5.141 -2.093 2.119 1.00 0.00 H new ATOM 0 HA ARG A 15 7.703 -2.981 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.365 -0.183 3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.173 -1.302 4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.197 -1.488 1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.336 0.135 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.113 -0.487 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.131 -1.658 4.526 1.00 0.00 H new ATOM 0 HE ARG A 15 11.056 -3.370 3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.690 -0.240 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.781 -0.920 0.522 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.447 -4.232 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.207 -3.168 0.491 1.00 0.00 H new ATOM 279 N CYS A 16 5.828 -4.137 3.895 1.00 0.00 N ATOM 280 CA CYS A 16 5.119 -4.884 4.936 1.00 0.00 C ATOM 281 C CYS A 16 5.974 -6.027 5.485 1.00 0.00 C ATOM 282 O CYS A 16 7.029 -6.349 4.936 1.00 0.00 O ATOM 283 CB CYS A 16 3.804 -5.438 4.385 1.00 0.00 C ATOM 284 SG CYS A 16 2.335 -4.461 4.842 1.00 0.00 S ATOM 0 H CYS A 16 5.879 -4.613 2.994 1.00 0.00 H new ATOM 0 HA CYS A 16 4.908 -4.195 5.754 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.870 -5.488 3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.674 -6.459 4.743 1.00 0.00 H new ATOM 289 N ARG A 17 5.502 -6.639 6.571 1.00 0.00 N ATOM 290 CA ARG A 17 6.212 -7.749 7.199 1.00 0.00 C ATOM 291 C ARG A 17 5.259 -8.903 7.498 1.00 0.00 C ATOM 292 O ARG A 17 5.687 -10.071 7.371 1.00 0.00 O ATOM 293 CB ARG A 17 6.888 -7.285 8.491 1.00 0.00 C ATOM 294 CG ARG A 17 5.991 -6.437 9.378 1.00 0.00 C ATOM 295 CD ARG A 17 6.161 -4.956 9.088 1.00 0.00 C ATOM 296 NE ARG A 17 6.102 -4.149 10.303 1.00 0.00 N ATOM 297 CZ ARG A 17 4.969 -3.835 10.926 1.00 0.00 C ATOM 298 NH1 ARG A 17 3.805 -4.279 10.465 1.00 0.00 N ATOM 299 NH2 ARG A 17 5.002 -3.077 12.013 1.00 0.00 N ATOM 300 OXT ARG A 17 4.095 -8.631 7.861 1.00 0.00 O ATOM 0 H ARG A 17 4.630 -6.383 7.033 1.00 0.00 H new ATOM 0 HA ARG A 17 6.975 -8.100 6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.218 -8.159 9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.781 -6.713 8.239 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.950 -6.722 9.223 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.223 -6.633 10.425 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.117 -4.792 8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.382 -4.630 8.399 1.00 0.00 H new ATOM 0 HE ARG A 17 6.979 -3.807 10.696 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.777 -4.864 9.630 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.939 -4.035 10.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.895 -2.736 12.370 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.135 -2.835 12.492 1.00 0.00 H new