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 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -5.225 -1.056 4.818 1.00 0.00 N ATOM 26 CA TRP A 2 -4.463 -1.544 5.964 1.00 0.00 C ATOM 27 C TRP A 2 -3.256 -2.360 5.507 1.00 0.00 C ATOM 28 O TRP A 2 -2.694 -3.149 6.266 1.00 0.00 O ATOM 29 CB TRP A 2 -5.364 -2.376 6.879 1.00 0.00 C ATOM 30 CG TRP A 2 -6.683 -1.717 7.164 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.042 -0.435 6.853 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.815 -2.305 7.814 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.329 -0.192 7.269 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.825 -1.324 7.862 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.076 -3.565 8.360 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.072 -1.564 8.433 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.315 -3.802 8.926 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.299 -2.807 8.959 1.00 0.00 C ATOM 0 HA TRP A 2 -4.093 -0.686 6.525 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.542 -3.348 6.418 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.846 -2.560 7.820 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.407 0.282 6.354 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.833 0.687 7.155 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.323 -4.339 8.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.832 -0.797 8.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.527 -4.772 9.350 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.257 -3.025 9.409 1.00 0.00 H new ATOM 49 N CYS A 3 -2.862 -2.144 4.255 1.00 0.00 N ATOM 50 CA CYS A 3 -1.720 -2.821 3.654 1.00 0.00 C ATOM 51 C CYS A 3 -1.648 -2.457 2.179 1.00 0.00 C ATOM 52 O CYS A 3 -0.586 -2.110 1.662 1.00 0.00 O ATOM 53 CB CYS A 3 -1.803 -4.351 3.853 1.00 0.00 C ATOM 54 SG CYS A 3 -2.142 -5.348 2.349 1.00 0.00 S ATOM 0 H CYS A 3 -3.330 -1.491 3.627 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.807 -2.490 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.862 -4.692 4.285 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.583 -4.559 4.585 1.00 0.00 H new ATOM 59 N PHE A 4 -2.793 -2.532 1.508 1.00 0.00 N ATOM 60 CA PHE A 4 -2.873 -2.204 0.094 1.00 0.00 C ATOM 61 C PHE A 4 -2.985 -0.696 -0.100 1.00 0.00 C ATOM 62 O PHE A 4 -3.836 -0.213 -0.849 1.00 0.00 O ATOM 63 CB PHE A 4 -4.068 -2.917 -0.549 1.00 0.00 C ATOM 64 CG PHE A 4 -3.677 -3.898 -1.617 1.00 0.00 C ATOM 65 CD1 PHE A 4 -2.700 -3.577 -2.547 1.00 0.00 C ATOM 66 CD2 PHE A 4 -4.284 -5.141 -1.691 1.00 0.00 C ATOM 67 CE1 PHE A 4 -2.337 -4.477 -3.530 1.00 0.00 C ATOM 68 CE2 PHE A 4 -3.925 -6.046 -2.672 1.00 0.00 C ATOM 69 CZ PHE A 4 -2.951 -5.714 -3.593 1.00 0.00 C ATOM 0 H PHE A 4 -3.679 -2.818 1.925 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.960 -2.545 -0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.629 -3.440 0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.737 -2.172 -0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.217 -2.612 -2.502 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.047 -5.406 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.574 -4.215 -4.248 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.406 -7.012 -2.718 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.670 -6.419 -4.361 1.00 0.00 H new ATOM 79 N ARG A 5 -2.112 0.046 0.573 1.00 0.00 N ATOM 80 CA ARG A 5 -2.102 1.498 0.471 1.00 0.00 C ATOM 81 C ARG A 5 -1.104 1.938 -0.588 1.00 0.00 C ATOM 82 O ARG A 5 -0.431 2.955 -0.437 1.00 0.00 O ATOM 83 CB ARG A 5 -1.752 2.142 1.820 1.00 0.00 C ATOM 84 CG ARG A 5 -1.895 1.211 3.017 1.00 0.00 C ATOM 85 CD ARG A 5 -0.577 0.534 3.357 1.00 0.00 C ATOM 86 NE ARG A 5 0.019 1.077 4.577 1.00 0.00 N ATOM 87 CZ ARG A 5 1.069 0.538 5.193 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.641 -0.558 4.711 1.00 0.00 N ATOM 89 NH2 ARG A 5 1.547 1.097 6.296 1.00 0.00 N ATOM 0 H ARG A 5 -1.401 -0.337 1.196 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.101 1.827 0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.726 2.507 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.393 3.010 1.972 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.248 1.777 3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.649 0.454 2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.740 -0.537 3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.119 0.658 2.527 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.394 1.918 4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.277 -0.993 3.863 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.445 -0.966 5.188 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.110 1.939 6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.351 0.685 6.769 1.00 0.00 H new ATOM 103 N VAL A 6 -1.009 1.157 -1.656 1.00 0.00 N ATOM 104 CA VAL A 6 -0.090 1.460 -2.741 1.00 0.00 C ATOM 105 C VAL A 6 -0.617 2.606 -3.591 1.00 0.00 C ATOM 106 O VAL A 6 -1.067 2.403 -4.719 1.00 0.00 O ATOM 107 CB VAL A 6 0.163 0.224 -3.619 1.00 0.00 C ATOM 108 CG1 VAL A 6 0.853 -0.861 -2.803 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.140 -0.289 -4.217 1.00 0.00 C ATOM 0 H VAL A 6 -1.558 0.309 -1.793 1.00 0.00 H new ATOM 0 HA VAL A 6 0.857 1.762 -2.294 1.00 0.00 H new ATOM 0 HB VAL A 6 0.818 0.507 -4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.029 -1.733 -3.432 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.806 -0.485 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.219 -1.142 -1.962 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.937 -1.164 -4.835 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.826 -0.562 -3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.591 0.491 -4.830 1.00 0.00 H new ATOM 119 N CYS A 7 -0.554 3.805 -3.013 1.00 0.00 N ATOM 120 CA CYS A 7 -1.010 5.047 -3.647 1.00 0.00 C ATOM 121 C CYS A 7 -2.398 5.407 -3.148 1.00 0.00 C ATOM 122 O CYS A 7 -3.268 5.825 -3.914 1.00 0.00 O ATOM 123 CB CYS A 7 -0.980 4.964 -5.176 1.00 0.00 C ATOM 124 SG CYS A 7 0.673 4.598 -5.853 1.00 0.00 S ATOM 0 H CYS A 7 -0.179 3.946 -2.075 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.315 5.837 -3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.677 4.193 -5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.332 5.909 -5.590 1.00 0.00 H new ATOM 129 N TYR A 8 -2.585 5.243 -1.844 1.00 0.00 N ATOM 130 CA TYR A 8 -3.847 5.551 -1.198 1.00 0.00 C ATOM 131 C TYR A 8 -3.616 5.857 0.290 1.00 0.00 C ATOM 132 O TYR A 8 -3.012 6.880 0.622 1.00 0.00 O ATOM 133 CB TYR A 8 -4.837 4.392 -1.390 1.00 0.00 C ATOM 134 CG TYR A 8 -6.205 4.645 -0.790 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.911 5.806 -1.083 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.789 3.722 0.070 1.00 0.00 C ATOM 137 CE1 TYR A 8 -8.161 6.038 -0.535 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.035 3.948 0.622 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.716 5.107 0.317 1.00 0.00 C ATOM 140 OH TYR A 8 -9.959 5.334 0.863 1.00 0.00 O ATOM 0 H TYR A 8 -1.866 4.894 -1.210 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.281 6.438 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.950 4.197 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.417 3.491 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.478 6.538 -1.748 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.259 2.812 0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.699 6.944 -0.774 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.473 3.220 1.289 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.205 4.581 1.440 1.00 0.00 H new ATOM 150 N ARG A 9 -4.082 4.978 1.180 1.00 0.00 N ATOM 151 CA ARG A 9 -3.922 5.173 2.619 1.00 0.00 C ATOM 152 C ARG A 9 -2.511 5.630 2.984 1.00 0.00 C ATOM 153 O ARG A 9 -1.636 4.811 3.267 1.00 0.00 O ATOM 154 CB ARG A 9 -4.264 3.882 3.369 1.00 0.00 C ATOM 155 CG ARG A 9 -5.144 4.104 4.586 1.00 0.00 C ATOM 156 CD ARG A 9 -5.560 2.786 5.219 1.00 0.00 C ATOM 157 NE ARG A 9 -5.461 2.825 6.676 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.390 3.356 7.468 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.486 3.896 6.948 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.223 3.350 8.783 1.00 0.00 N ATOM 0 H ARG A 9 -4.575 4.122 0.926 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.611 5.963 2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.767 3.197 2.687 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.339 3.397 3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.608 4.708 5.319 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.032 4.667 4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.585 2.553 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.930 1.984 4.834 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.632 2.422 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.619 3.905 5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.194 4.301 7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.382 2.938 9.188 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.935 3.757 9.389 1.00 0.00 H new ATOM 174 N GLY A 10 -2.305 6.945 2.995 1.00 0.00 N ATOM 175 CA GLY A 10 -1.007 7.488 3.351 1.00 0.00 C ATOM 176 C GLY A 10 -0.194 7.969 2.161 1.00 0.00 C ATOM 177 O GLY A 10 0.347 9.073 2.194 1.00 0.00 O ATOM 0 H GLY A 10 -3.013 7.642 2.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.149 8.319 4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.438 6.725 3.883 1.00 0.00 H new ATOM 181 N ILE A 11 -0.090 7.136 1.122 1.00 0.00 N ATOM 182 CA ILE A 11 0.690 7.470 -0.085 1.00 0.00 C ATOM 183 C ILE A 11 0.996 6.211 -0.898 1.00 0.00 C ATOM 184 O ILE A 11 0.521 5.127 -0.572 1.00 0.00 O ATOM 185 CB ILE A 11 2.038 8.166 0.246 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.609 7.662 1.579 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.874 9.681 0.261 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.032 7.157 1.476 1.00 0.00 C ATOM 0 H ILE A 11 -0.537 6.220 1.088 1.00 0.00 H new ATOM 0 HA ILE A 11 0.071 8.160 -0.658 1.00 0.00 H new ATOM 0 HB ILE A 11 2.750 7.909 -0.538 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.571 8.470 2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.974 6.860 1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.831 10.148 0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.534 10.020 -0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.140 9.960 1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.369 6.817 2.455 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.074 6.328 0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.680 7.962 1.128 1.00 0.00 H new ATOM 200 N CYS A 12 1.801 6.359 -1.955 1.00 0.00 N ATOM 201 CA CYS A 12 2.173 5.224 -2.799 1.00 0.00 C ATOM 202 C CYS A 12 3.052 4.243 -2.031 1.00 0.00 C ATOM 203 O CYS A 12 4.280 4.322 -2.077 1.00 0.00 O ATOM 204 CB CYS A 12 2.889 5.697 -4.064 1.00 0.00 C ATOM 205 SG CYS A 12 1.767 6.250 -5.393 1.00 0.00 S ATOM 0 H CYS A 12 2.205 7.250 -2.244 1.00 0.00 H new ATOM 0 HA CYS A 12 1.257 4.712 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.559 6.517 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.510 4.885 -4.442 1.00 0.00 H new ATOM 210 N TYR A 13 2.409 3.325 -1.319 1.00 0.00 N ATOM 211 CA TYR A 13 3.114 2.327 -0.528 1.00 0.00 C ATOM 212 C TYR A 13 3.374 1.055 -1.335 1.00 0.00 C ATOM 213 O TYR A 13 2.868 0.900 -2.444 1.00 0.00 O ATOM 214 CB TYR A 13 2.301 1.989 0.719 1.00 0.00 C ATOM 215 CG TYR A 13 3.149 1.666 1.922 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.748 2.676 2.662 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.351 0.350 2.314 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.527 2.385 3.763 1.00 0.00 C ATOM 219 CE2 TYR A 13 4.128 0.050 3.416 1.00 0.00 C ATOM 220 CZ TYR A 13 4.715 1.069 4.138 1.00 0.00 C ATOM 221 OH TYR A 13 5.490 0.775 5.236 1.00 0.00 O ATOM 0 H TYR A 13 1.393 3.252 -1.274 1.00 0.00 H new ATOM 0 HA TYR A 13 4.078 2.746 -0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.651 2.831 0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.654 1.139 0.502 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.602 3.706 2.371 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.895 -0.450 1.750 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.987 3.182 4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.276 -0.978 3.711 1.00 0.00 H new ATOM 0 HH TYR A 13 5.520 -0.196 5.365 1.00 0.00 H new ATOM 231 N ARG A 14 4.162 0.148 -0.758 1.00 0.00 N ATOM 232 CA ARG A 14 4.495 -1.118 -1.408 1.00 0.00 C ATOM 233 C ARG A 14 5.066 -2.111 -0.393 1.00 0.00 C ATOM 234 O ARG A 14 6.259 -2.078 -0.094 1.00 0.00 O ATOM 235 CB ARG A 14 5.520 -0.894 -2.528 1.00 0.00 C ATOM 236 CG ARG A 14 5.054 0.055 -3.621 1.00 0.00 C ATOM 237 CD ARG A 14 5.999 0.039 -4.812 1.00 0.00 C ATOM 238 NE ARG A 14 6.331 1.386 -5.265 1.00 0.00 N ATOM 239 CZ ARG A 14 5.529 2.134 -6.020 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.349 1.670 -6.409 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.908 3.351 -6.386 1.00 0.00 N ATOM 0 H ARG A 14 4.583 0.268 0.163 1.00 0.00 H new ATOM 0 HA ARG A 14 3.579 -1.527 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.439 -0.503 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.765 -1.856 -2.978 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.052 -0.226 -3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.987 1.067 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.914 -0.488 -4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.541 -0.516 -5.631 1.00 0.00 H new ATOM 0 HE ARG A 14 7.231 1.778 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.051 0.735 -6.130 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.739 2.248 -6.987 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.814 3.714 -6.089 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.294 3.924 -6.964 1.00 0.00 H new ATOM 255 N ARG A 15 4.219 -2.996 0.137 1.00 0.00 N ATOM 256 CA ARG A 15 4.677 -3.982 1.115 1.00 0.00 C ATOM 257 C ARG A 15 3.568 -4.963 1.508 1.00 0.00 C ATOM 258 O ARG A 15 3.548 -6.104 1.047 1.00 0.00 O ATOM 259 CB ARG A 15 5.214 -3.274 2.363 1.00 0.00 C ATOM 260 CG ARG A 15 6.724 -3.364 2.512 1.00 0.00 C ATOM 261 CD ARG A 15 7.127 -4.477 3.469 1.00 0.00 C ATOM 262 NE ARG A 15 7.489 -5.703 2.761 1.00 0.00 N ATOM 263 CZ ARG A 15 7.560 -6.899 3.340 1.00 0.00 C ATOM 264 NH1 ARG A 15 7.294 -7.037 4.634 1.00 0.00 N ATOM 265 NH2 ARG A 15 7.898 -7.963 2.623 1.00 0.00 N ATOM 0 H ARG A 15 3.226 -3.050 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 15 5.475 -4.559 0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.923 -2.224 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.744 -3.706 3.246 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.177 -3.541 1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.112 -2.412 2.876 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.970 -4.146 4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.304 -4.683 4.153 1.00 0.00 H new ATOM 0 HE ARG A 15 7.699 -5.638 1.765 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.033 -6.223 5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.350 -7.957 5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.103 -7.864 1.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.953 -8.880 3.066 1.00 0.00 H new ATOM 279 N CYS A 16 2.663 -4.512 2.377 1.00 0.00 N ATOM 280 CA CYS A 16 1.555 -5.345 2.859 1.00 0.00 C ATOM 281 C CYS A 16 2.053 -6.449 3.794 1.00 0.00 C ATOM 282 O CYS A 16 1.307 -7.374 4.116 1.00 0.00 O ATOM 283 CB CYS A 16 0.783 -5.970 1.694 1.00 0.00 C ATOM 284 SG CYS A 16 -0.597 -4.953 1.080 1.00 0.00 S ATOM 0 H CYS A 16 2.674 -3.569 2.765 1.00 0.00 H new ATOM 0 HA CYS A 16 0.884 -4.691 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.475 -6.156 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.394 -6.938 2.009 1.00 0.00 H new ATOM 289 N ARG A 17 3.310 -6.341 4.228 1.00 0.00 N ATOM 290 CA ARG A 17 3.917 -7.325 5.132 1.00 0.00 C ATOM 291 C ARG A 17 3.448 -8.747 4.823 1.00 0.00 C ATOM 292 O ARG A 17 3.085 -9.011 3.658 1.00 0.00 O ATOM 293 CB ARG A 17 3.619 -6.976 6.596 1.00 0.00 C ATOM 294 CG ARG A 17 2.143 -6.758 6.902 1.00 0.00 C ATOM 295 CD ARG A 17 1.399 -8.076 7.056 1.00 0.00 C ATOM 296 NE ARG A 17 0.360 -8.000 8.080 1.00 0.00 N ATOM 297 CZ ARG A 17 -0.733 -7.247 7.975 1.00 0.00 C ATOM 298 NH1 ARG A 17 -0.939 -6.510 6.891 1.00 0.00 N ATOM 299 NH2 ARG A 17 -1.624 -7.229 8.958 1.00 0.00 N ATOM 300 OXT ARG A 17 3.456 -9.586 5.749 1.00 0.00 O ATOM 0 H ARG A 17 3.933 -5.577 3.967 1.00 0.00 H new ATOM 0 HA ARG A 17 4.994 -7.287 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.995 -7.778 7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.170 -6.074 6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.044 -6.175 7.818 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.688 -6.175 6.102 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.949 -8.352 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.106 -8.864 7.315 1.00 0.00 H new ATOM 0 HE ARG A 17 0.479 -8.557 8.926 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.258 -6.518 6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.778 -5.935 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.472 -7.792 9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.461 -6.652 8.877 1.00 0.00 H new