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 -85:sc= -0.321 USER MOD Single : A 13 TYR OH : rot -16:sc= -0.957 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -7.742 -0.852 -0.036 1.00 0.00 N ATOM 26 CA TRP A 2 -7.278 -1.220 1.296 1.00 0.00 C ATOM 27 C TRP A 2 -6.265 -2.362 1.243 1.00 0.00 C ATOM 28 O TRP A 2 -5.968 -2.982 2.265 1.00 0.00 O ATOM 29 CB TRP A 2 -8.461 -1.611 2.186 1.00 0.00 C ATOM 30 CG TRP A 2 -8.356 -1.080 3.584 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.229 -0.627 4.206 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.420 -0.947 4.534 1.00 0.00 C ATOM 33 NE1 TRP A 2 -7.526 -0.219 5.484 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.863 -0.406 5.709 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.788 -1.231 4.506 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -9.629 -0.145 6.843 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.546 -0.971 5.633 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.965 -0.433 6.788 1.00 0.00 C ATOM 0 HA TRP A 2 -6.781 -0.348 1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.383 -1.244 1.734 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.535 -2.698 2.223 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.247 -0.594 3.759 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.859 0.161 6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.245 -1.646 3.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -9.183 0.270 7.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.604 -1.187 5.622 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.584 -0.242 7.652 1.00 0.00 H new ATOM 49 N CYS A 3 -5.720 -2.630 0.057 1.00 0.00 N ATOM 50 CA CYS A 3 -4.725 -3.690 -0.101 1.00 0.00 C ATOM 51 C CYS A 3 -3.626 -3.535 0.947 1.00 0.00 C ATOM 52 O CYS A 3 -3.019 -4.512 1.387 1.00 0.00 O ATOM 53 CB CYS A 3 -4.118 -3.642 -1.508 1.00 0.00 C ATOM 54 SG CYS A 3 -4.132 -5.241 -2.384 1.00 0.00 S ATOM 0 H CYS A 3 -5.949 -2.132 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.214 -4.654 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.665 -2.910 -2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.089 -3.289 -1.436 1.00 0.00 H new ATOM 59 N PHE A 4 -3.392 -2.289 1.339 1.00 0.00 N ATOM 60 CA PHE A 4 -2.392 -1.951 2.331 1.00 0.00 C ATOM 61 C PHE A 4 -2.430 -0.454 2.569 1.00 0.00 C ATOM 62 O PHE A 4 -2.761 0.012 3.660 1.00 0.00 O ATOM 63 CB PHE A 4 -0.997 -2.380 1.857 1.00 0.00 C ATOM 64 CG PHE A 4 0.006 -2.582 2.965 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.317 -2.310 4.289 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.278 -3.046 2.675 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.611 -2.500 5.295 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.209 -3.236 3.678 1.00 0.00 C ATOM 69 CZ PHE A 4 1.876 -2.962 4.990 1.00 0.00 C ATOM 0 H PHE A 4 -3.897 -1.482 0.972 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.607 -2.478 3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.088 -3.308 1.293 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.613 -1.626 1.170 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.304 -1.946 4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.546 -3.262 1.651 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.347 -2.287 6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.197 -3.599 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.603 -3.109 5.775 1.00 0.00 H new ATOM 79 N ARG A 5 -2.111 0.282 1.512 1.00 0.00 N ATOM 80 CA ARG A 5 -2.107 1.747 1.516 1.00 0.00 C ATOM 81 C ARG A 5 -1.134 2.274 0.463 1.00 0.00 C ATOM 82 O ARG A 5 -0.338 3.170 0.736 1.00 0.00 O ATOM 83 CB ARG A 5 -1.731 2.310 2.891 1.00 0.00 C ATOM 84 CG ARG A 5 -0.495 1.670 3.493 1.00 0.00 C ATOM 85 CD ARG A 5 -0.140 2.299 4.832 1.00 0.00 C ATOM 86 NE ARG A 5 1.304 2.355 5.048 1.00 0.00 N ATOM 87 CZ ARG A 5 2.026 1.332 5.500 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.446 0.172 5.781 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.334 1.469 5.674 1.00 0.00 N ATOM 0 H ARG A 5 -1.844 -0.123 0.615 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.118 2.078 1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.567 3.384 2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.570 2.171 3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.664 0.601 3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.344 1.777 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.552 3.307 4.879 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.604 1.727 5.635 1.00 0.00 H new ATOM 0 HE ARG A 5 1.787 3.229 4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.441 0.060 5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.006 -0.607 6.127 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.786 2.358 5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.887 0.685 6.020 1.00 0.00 H new ATOM 103 N VAL A 6 -1.198 1.700 -0.738 1.00 0.00 N ATOM 104 CA VAL A 6 -0.320 2.105 -1.824 1.00 0.00 C ATOM 105 C VAL A 6 -1.060 2.934 -2.872 1.00 0.00 C ATOM 106 O VAL A 6 -1.984 2.458 -3.529 1.00 0.00 O ATOM 107 CB VAL A 6 0.326 0.885 -2.507 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.437 0.320 -1.634 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.722 -0.177 -2.809 1.00 0.00 C ATOM 0 H VAL A 6 -1.850 0.954 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 6 0.461 2.721 -1.377 1.00 0.00 H new ATOM 0 HB VAL A 6 0.763 1.205 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.885 -0.542 -2.128 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.198 1.084 -1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.024 0.013 -0.673 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.246 -1.031 -3.291 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.191 -0.500 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.480 0.238 -3.473 1.00 0.00 H new ATOM 119 N CYS A 7 -0.631 4.185 -2.999 1.00 0.00 N ATOM 120 CA CYS A 7 -1.200 5.145 -3.934 1.00 0.00 C ATOM 121 C CYS A 7 -2.527 5.681 -3.420 1.00 0.00 C ATOM 122 O CYS A 7 -3.383 6.117 -4.191 1.00 0.00 O ATOM 123 CB CYS A 7 -1.350 4.546 -5.331 1.00 0.00 C ATOM 124 SG CYS A 7 0.188 4.600 -6.303 1.00 0.00 S ATOM 0 H CYS A 7 0.136 4.566 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.506 5.982 -4.013 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.680 3.511 -5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.131 5.084 -5.868 1.00 0.00 H new ATOM 129 N TYR A 8 -2.671 5.651 -2.100 1.00 0.00 N ATOM 130 CA TYR A 8 -3.866 6.130 -1.422 1.00 0.00 C ATOM 131 C TYR A 8 -3.784 5.761 0.056 1.00 0.00 C ATOM 132 O TYR A 8 -2.772 5.217 0.498 1.00 0.00 O ATOM 133 CB TYR A 8 -5.139 5.555 -2.080 1.00 0.00 C ATOM 134 CG TYR A 8 -5.840 4.472 -1.286 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.191 3.290 -0.956 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.156 4.635 -0.874 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.833 2.300 -0.236 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.806 3.652 -0.154 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.141 2.487 0.162 1.00 0.00 C ATOM 140 OH TYR A 8 -7.786 1.507 0.883 1.00 0.00 O ATOM 0 H TYR A 8 -1.956 5.291 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.924 7.215 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.841 6.371 -2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.874 5.153 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.167 3.141 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.680 5.546 -1.121 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.314 1.386 0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.829 3.795 0.160 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.172 0.849 0.268 1.00 0.00 H new ATOM 150 N ARG A 9 -4.846 6.060 0.805 1.00 0.00 N ATOM 151 CA ARG A 9 -4.921 5.764 2.241 1.00 0.00 C ATOM 152 C ARG A 9 -3.554 5.448 2.866 1.00 0.00 C ATOM 153 O ARG A 9 -3.389 4.422 3.525 1.00 0.00 O ATOM 154 CB ARG A 9 -5.878 4.591 2.478 1.00 0.00 C ATOM 155 CG ARG A 9 -7.329 5.013 2.622 1.00 0.00 C ATOM 156 CD ARG A 9 -7.692 5.276 4.073 1.00 0.00 C ATOM 157 NE ARG A 9 -7.616 6.696 4.411 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.522 7.295 4.876 1.00 0.00 C ATOM 159 NH1 ARG A 9 -5.399 6.609 5.055 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.550 8.590 5.161 1.00 0.00 N ATOM 0 H ARG A 9 -5.681 6.515 0.435 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.292 6.665 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.793 3.889 1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.572 4.059 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.507 5.912 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.977 4.234 2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.701 4.912 4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.021 4.713 4.722 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.454 7.263 4.283 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.369 5.613 4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.566 7.078 5.412 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.408 9.124 5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.713 9.052 5.517 1.00 0.00 H new ATOM 174 N GLY A 10 -2.579 6.339 2.669 1.00 0.00 N ATOM 175 CA GLY A 10 -1.260 6.116 3.243 1.00 0.00 C ATOM 176 C GLY A 10 -0.108 6.305 2.263 1.00 0.00 C ATOM 177 O GLY A 10 1.007 5.874 2.545 1.00 0.00 O ATOM 0 H GLY A 10 -2.677 7.199 2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.122 6.797 4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.218 5.103 3.644 1.00 0.00 H new ATOM 181 N ILE A 11 -0.374 6.950 1.123 1.00 0.00 N ATOM 182 CA ILE A 11 0.653 7.207 0.095 1.00 0.00 C ATOM 183 C ILE A 11 0.884 5.978 -0.783 1.00 0.00 C ATOM 184 O ILE A 11 0.119 5.018 -0.718 1.00 0.00 O ATOM 185 CB ILE A 11 2.007 7.690 0.698 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.961 6.506 0.971 1.00 0.00 C ATOM 187 CG2 ILE A 11 1.767 8.525 1.953 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.759 6.617 2.257 1.00 0.00 C ATOM 0 H ILE A 11 -1.298 7.308 0.883 1.00 0.00 H new ATOM 0 HA ILE A 11 0.261 8.016 -0.521 1.00 0.00 H new ATOM 0 HB ILE A 11 2.498 8.326 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.377 5.586 1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.655 6.416 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.723 8.853 2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.162 9.396 1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.244 7.923 2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.400 5.742 2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.374 7.516 2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.077 6.673 3.105 1.00 0.00 H new ATOM 200 N CYS A 12 1.934 6.008 -1.611 1.00 0.00 N ATOM 201 CA CYS A 12 2.228 4.879 -2.494 1.00 0.00 C ATOM 202 C CYS A 12 3.616 4.314 -2.291 1.00 0.00 C ATOM 203 O CYS A 12 4.612 5.038 -2.268 1.00 0.00 O ATOM 204 CB CYS A 12 2.059 5.250 -3.972 1.00 0.00 C ATOM 205 SG CYS A 12 1.579 3.841 -5.031 1.00 0.00 S ATOM 0 H CYS A 12 2.584 6.790 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 12 1.502 4.113 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.304 6.031 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.995 5.669 -4.342 1.00 0.00 H new ATOM 210 N TYR A 13 3.660 2.995 -2.199 1.00 0.00 N ATOM 211 CA TYR A 13 4.915 2.270 -2.056 1.00 0.00 C ATOM 212 C TYR A 13 4.813 0.916 -2.745 1.00 0.00 C ATOM 213 O TYR A 13 5.524 -0.031 -2.407 1.00 0.00 O ATOM 214 CB TYR A 13 5.317 2.111 -0.587 1.00 0.00 C ATOM 215 CG TYR A 13 4.252 1.502 0.295 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.862 0.177 0.141 1.00 0.00 C ATOM 217 CD2 TYR A 13 3.647 2.252 1.295 1.00 0.00 C ATOM 218 CE1 TYR A 13 2.898 -0.381 0.956 1.00 0.00 C ATOM 219 CE2 TYR A 13 2.683 1.703 2.114 1.00 0.00 C ATOM 220 CZ TYR A 13 2.312 0.384 1.941 1.00 0.00 C ATOM 221 OH TYR A 13 1.353 -0.170 2.757 1.00 0.00 O ATOM 0 H TYR A 13 2.833 2.398 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 13 5.700 2.853 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.212 1.491 -0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.583 3.090 -0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.321 -0.426 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.937 3.283 1.434 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.604 -1.412 0.822 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.221 2.301 2.886 1.00 0.00 H new ATOM 0 HH TYR A 13 1.024 -1.002 2.357 1.00 0.00 H new ATOM 231 N ARG A 14 3.928 0.862 -3.735 1.00 0.00 N ATOM 232 CA ARG A 14 3.692 -0.338 -4.538 1.00 0.00 C ATOM 233 C ARG A 14 3.855 -1.623 -3.725 1.00 0.00 C ATOM 234 O ARG A 14 4.957 -2.158 -3.608 1.00 0.00 O ATOM 235 CB ARG A 14 4.636 -0.339 -5.742 1.00 0.00 C ATOM 236 CG ARG A 14 4.753 1.021 -6.423 1.00 0.00 C ATOM 237 CD ARG A 14 6.201 1.376 -6.726 1.00 0.00 C ATOM 238 NE ARG A 14 6.424 1.599 -8.153 1.00 0.00 N ATOM 239 CZ ARG A 14 6.580 0.621 -9.042 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.538 -0.647 -8.656 1.00 0.00 N ATOM 241 NH2 ARG A 14 6.778 0.913 -10.320 1.00 0.00 N ATOM 0 H ARG A 14 3.348 1.656 -4.007 1.00 0.00 H new ATOM 0 HA ARG A 14 2.658 -0.314 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.626 -0.661 -5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.285 -1.072 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.178 1.015 -7.349 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.317 1.787 -5.782 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.478 2.273 -6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.851 0.573 -6.379 1.00 0.00 H new ATOM 0 HE ARG A 14 6.462 2.562 -8.488 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.386 -0.876 -7.674 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.658 -1.393 -9.341 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.811 1.887 -10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.898 0.164 -11.002 1.00 0.00 H new ATOM 255 N ARG A 15 2.745 -2.113 -3.172 1.00 0.00 N ATOM 256 CA ARG A 15 2.751 -3.339 -2.372 1.00 0.00 C ATOM 257 C ARG A 15 1.364 -3.622 -1.795 1.00 0.00 C ATOM 258 O ARG A 15 0.547 -2.714 -1.643 1.00 0.00 O ATOM 259 CB ARG A 15 3.776 -3.231 -1.235 1.00 0.00 C ATOM 260 CG ARG A 15 3.768 -4.420 -0.284 1.00 0.00 C ATOM 261 CD ARG A 15 4.208 -5.701 -0.979 1.00 0.00 C ATOM 262 NE ARG A 15 5.420 -6.258 -0.383 1.00 0.00 N ATOM 263 CZ ARG A 15 5.802 -7.526 -0.526 1.00 0.00 C ATOM 264 NH1 ARG A 15 5.074 -8.369 -1.246 1.00 0.00 N ATOM 265 NH2 ARG A 15 6.918 -7.950 0.051 1.00 0.00 N ATOM 0 H ARG A 15 1.827 -1.678 -3.264 1.00 0.00 H new ATOM 0 HA ARG A 15 3.029 -4.165 -3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.772 -3.129 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.579 -2.322 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.430 -4.217 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.766 -4.553 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.406 -6.437 -0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.384 -5.498 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 15 6.008 -5.640 0.175 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.216 -8.048 -1.694 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.372 -9.339 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.483 -7.305 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.211 -8.921 -0.058 1.00 0.00 H new ATOM 279 N CYS A 16 1.105 -4.885 -1.474 1.00 0.00 N ATOM 280 CA CYS A 16 -0.181 -5.282 -0.908 1.00 0.00 C ATOM 281 C CYS A 16 0.000 -6.417 0.096 1.00 0.00 C ATOM 282 O CYS A 16 -0.152 -7.590 -0.245 1.00 0.00 O ATOM 283 CB CYS A 16 -1.149 -5.711 -2.015 1.00 0.00 C ATOM 284 SG CYS A 16 -2.745 -6.350 -1.403 1.00 0.00 S ATOM 0 H CYS A 16 1.767 -5.651 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.602 -4.421 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.337 -4.859 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.671 -6.479 -2.623 1.00 0.00 H new ATOM 289 N ARG A 17 0.326 -6.058 1.333 1.00 0.00 N ATOM 290 CA ARG A 17 0.531 -7.039 2.395 1.00 0.00 C ATOM 291 C ARG A 17 1.742 -7.922 2.094 1.00 0.00 C ATOM 292 O ARG A 17 1.891 -8.345 0.930 1.00 0.00 O ATOM 293 CB ARG A 17 -0.736 -7.890 2.587 1.00 0.00 C ATOM 294 CG ARG A 17 -0.623 -9.325 2.082 1.00 0.00 C ATOM 295 CD ARG A 17 -1.986 -9.990 1.991 1.00 0.00 C ATOM 296 NE ARG A 17 -2.321 -10.721 3.212 1.00 0.00 N ATOM 297 CZ ARG A 17 -1.677 -11.810 3.624 1.00 0.00 C ATOM 298 NH1 ARG A 17 -0.664 -12.297 2.920 1.00 0.00 N ATOM 299 NH2 ARG A 17 -2.049 -12.415 4.745 1.00 0.00 N ATOM 300 OXT ARG A 17 2.529 -8.181 3.029 1.00 0.00 O ATOM 0 H ARG A 17 0.455 -5.090 1.627 1.00 0.00 H new ATOM 0 HA ARG A 17 0.731 -6.505 3.324 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.986 -7.911 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.565 -7.403 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.148 -9.331 1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.019 -9.898 2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.747 -9.233 1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.999 -10.675 1.143 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.094 -10.376 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.374 -11.836 2.057 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.174 -13.132 3.241 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.828 -12.045 5.290 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.556 -13.250 5.062 1.00 0.00 H new