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 96:sc= 1.16 USER MOD Single : A 13 TYR OH : rot 70:sc= -0.287 USER MOD ----------------------------------------------------------------- ATOM 25 N TRP A 2 -6.664 -0.412 3.294 1.00 0.00 N ATOM 26 CA TRP A 2 -6.569 -1.258 2.106 1.00 0.00 C ATOM 27 C TRP A 2 -5.330 -2.158 2.137 1.00 0.00 C ATOM 28 O TRP A 2 -5.179 -3.034 1.284 1.00 0.00 O ATOM 29 CB TRP A 2 -6.554 -0.398 0.841 1.00 0.00 C ATOM 30 CG TRP A 2 -7.867 0.266 0.560 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.298 1.467 1.045 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.921 -0.233 -0.270 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.556 1.745 0.566 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.959 0.716 -0.243 1.00 0.00 C ATOM 35 CE3 TRP A 2 -9.087 -1.391 -1.036 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -11.146 0.544 -0.950 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -10.266 -1.562 -1.738 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.282 -0.600 -1.691 1.00 0.00 C ATOM 0 HA TRP A 2 -7.448 -1.903 2.099 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.782 0.365 0.938 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.280 -1.021 -0.010 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.733 2.105 1.708 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.100 2.581 0.778 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.308 -2.138 -1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.931 1.285 -0.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.405 -2.453 -2.333 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.191 -0.763 -2.250 1.00 0.00 H new ATOM 49 N CYS A 3 -4.446 -1.944 3.114 1.00 0.00 N ATOM 50 CA CYS A 3 -3.222 -2.742 3.248 1.00 0.00 C ATOM 51 C CYS A 3 -2.234 -2.442 2.120 1.00 0.00 C ATOM 52 O CYS A 3 -1.096 -2.059 2.377 1.00 0.00 O ATOM 53 CB CYS A 3 -3.552 -4.244 3.285 1.00 0.00 C ATOM 54 SG CYS A 3 -2.158 -5.352 2.862 1.00 0.00 S ATOM 0 H CYS A 3 -4.554 -1.223 3.827 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.750 -2.465 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.908 -4.498 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.373 -4.438 2.595 1.00 0.00 H new ATOM 59 N PHE A 4 -2.670 -2.634 0.878 1.00 0.00 N ATOM 60 CA PHE A 4 -1.825 -2.397 -0.290 1.00 0.00 C ATOM 61 C PHE A 4 -1.030 -1.102 -0.157 1.00 0.00 C ATOM 62 O PHE A 4 0.073 -0.985 -0.684 1.00 0.00 O ATOM 63 CB PHE A 4 -2.681 -2.370 -1.561 1.00 0.00 C ATOM 64 CG PHE A 4 -2.331 -3.445 -2.555 1.00 0.00 C ATOM 65 CD1 PHE A 4 -1.939 -4.705 -2.129 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.394 -3.194 -3.917 1.00 0.00 C ATOM 67 CE1 PHE A 4 -1.619 -5.692 -3.042 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.074 -4.178 -4.834 1.00 0.00 C ATOM 69 CZ PHE A 4 -1.686 -5.428 -4.396 1.00 0.00 C ATOM 0 H PHE A 4 -3.611 -2.956 0.653 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.109 -3.216 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.730 -2.473 -1.283 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.572 -1.397 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.883 -4.918 -1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.697 -2.218 -4.266 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.317 -6.670 -2.697 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.128 -3.969 -5.892 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.435 -6.198 -5.111 1.00 0.00 H new ATOM 79 N ARG A 5 -1.600 -0.139 0.557 1.00 0.00 N ATOM 80 CA ARG A 5 -0.954 1.157 0.780 1.00 0.00 C ATOM 81 C ARG A 5 -0.198 1.632 -0.457 1.00 0.00 C ATOM 82 O ARG A 5 0.858 2.255 -0.350 1.00 0.00 O ATOM 83 CB ARG A 5 0.002 1.073 1.971 1.00 0.00 C ATOM 84 CG ARG A 5 1.018 -0.048 1.851 1.00 0.00 C ATOM 85 CD ARG A 5 1.983 -0.059 3.028 1.00 0.00 C ATOM 86 NE ARG A 5 1.336 -0.491 4.265 1.00 0.00 N ATOM 87 CZ ARG A 5 0.694 0.329 5.097 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.613 1.627 4.834 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.133 -0.154 6.197 1.00 0.00 N ATOM 0 H ARG A 5 -2.516 -0.229 0.997 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.739 1.883 0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.529 2.022 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.578 0.932 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.499 -1.005 1.796 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.577 0.065 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.818 -0.723 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.398 0.940 3.166 1.00 0.00 H new ATOM 0 HE ARG A 5 1.378 -1.481 4.507 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.044 2.004 3.990 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.120 2.248 5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.193 -1.151 6.405 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.359 0.471 6.835 1.00 0.00 H new ATOM 103 N VAL A 6 -0.745 1.333 -1.626 1.00 0.00 N ATOM 104 CA VAL A 6 -0.119 1.729 -2.881 1.00 0.00 C ATOM 105 C VAL A 6 -0.909 2.832 -3.574 1.00 0.00 C ATOM 106 O VAL A 6 -1.639 2.581 -4.533 1.00 0.00 O ATOM 107 CB VAL A 6 0.045 0.540 -3.845 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.287 -0.262 -3.490 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.191 -0.344 -3.832 1.00 0.00 C ATOM 0 H VAL A 6 -1.619 0.819 -1.733 1.00 0.00 H new ATOM 0 HA VAL A 6 0.871 2.105 -2.622 1.00 0.00 H new ATOM 0 HB VAL A 6 0.165 0.932 -4.855 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.389 -1.099 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.166 0.378 -3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.197 -0.640 -2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.050 -1.177 -4.521 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.352 -0.729 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.059 0.239 -4.140 1.00 0.00 H new ATOM 119 N CYS A 7 -0.744 4.053 -3.074 1.00 0.00 N ATOM 120 CA CYS A 7 -1.417 5.234 -3.613 1.00 0.00 C ATOM 121 C CYS A 7 -2.817 5.356 -3.039 1.00 0.00 C ATOM 122 O CYS A 7 -3.782 5.644 -3.748 1.00 0.00 O ATOM 123 CB CYS A 7 -1.443 5.212 -5.143 1.00 0.00 C ATOM 124 SG CYS A 7 0.212 5.078 -5.897 1.00 0.00 S ATOM 0 H CYS A 7 -0.137 4.254 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.849 6.114 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.054 4.373 -5.476 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.925 6.121 -5.503 1.00 0.00 H new ATOM 129 N TYR A 8 -2.901 5.145 -1.734 1.00 0.00 N ATOM 130 CA TYR A 8 -4.154 5.237 -1.004 1.00 0.00 C ATOM 131 C TYR A 8 -3.870 5.734 0.409 1.00 0.00 C ATOM 132 O TYR A 8 -2.822 5.418 0.973 1.00 0.00 O ATOM 133 CB TYR A 8 -4.860 3.868 -0.957 1.00 0.00 C ATOM 134 CG TYR A 8 -4.864 3.232 0.420 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.700 3.709 1.421 1.00 0.00 C ATOM 136 CD2 TYR A 8 -4.016 2.179 0.724 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.691 3.153 2.685 1.00 0.00 C ATOM 138 CE2 TYR A 8 -3.999 1.618 1.988 1.00 0.00 C ATOM 139 CZ TYR A 8 -4.837 2.109 2.963 1.00 0.00 C ATOM 140 OH TYR A 8 -4.821 1.554 4.222 1.00 0.00 O ATOM 0 H TYR A 8 -2.099 4.905 -1.151 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.815 5.938 -1.514 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.889 3.988 -1.295 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.371 3.192 -1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.369 4.529 1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.358 1.790 -0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.350 3.535 3.451 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.331 0.798 2.209 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.403 0.766 4.239 1.00 0.00 H new ATOM 150 N ARG A 9 -4.809 6.495 0.975 1.00 0.00 N ATOM 151 CA ARG A 9 -4.674 7.025 2.326 1.00 0.00 C ATOM 152 C ARG A 9 -3.226 7.348 2.667 1.00 0.00 C ATOM 153 O ARG A 9 -2.764 8.479 2.517 1.00 0.00 O ATOM 154 CB ARG A 9 -5.303 6.044 3.330 1.00 0.00 C ATOM 155 CG ARG A 9 -5.808 6.712 4.595 1.00 0.00 C ATOM 156 CD ARG A 9 -4.657 7.153 5.473 1.00 0.00 C ATOM 157 NE ARG A 9 -4.992 8.329 6.274 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.866 8.319 7.275 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.500 7.200 7.603 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.109 9.433 7.954 1.00 0.00 N ATOM 0 H ARG A 9 -5.678 6.758 0.510 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.213 7.971 2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.131 5.524 2.848 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.565 5.288 3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.422 7.574 4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.446 6.021 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.372 6.334 6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.791 7.375 4.849 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.527 9.209 6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.318 6.340 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.169 7.200 8.373 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.625 10.296 7.707 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.780 9.426 8.722 1.00 0.00 H new ATOM 174 N GLY A 10 -2.546 6.341 3.120 1.00 0.00 N ATOM 175 CA GLY A 10 -1.149 6.460 3.498 1.00 0.00 C ATOM 176 C GLY A 10 -0.279 7.090 2.421 1.00 0.00 C ATOM 177 O GLY A 10 0.117 8.248 2.542 1.00 0.00 O ATOM 0 H GLY A 10 -2.934 5.406 3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.077 7.057 4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.760 5.470 3.735 1.00 0.00 H new ATOM 181 N ILE A 11 0.032 6.323 1.372 1.00 0.00 N ATOM 182 CA ILE A 11 0.883 6.816 0.279 1.00 0.00 C ATOM 183 C ILE A 11 1.033 5.769 -0.828 1.00 0.00 C ATOM 184 O ILE A 11 0.406 4.710 -0.782 1.00 0.00 O ATOM 185 CB ILE A 11 2.298 7.189 0.787 1.00 0.00 C ATOM 186 CG1 ILE A 11 2.717 6.281 1.952 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.354 8.653 1.199 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.130 5.741 1.828 1.00 0.00 C ATOM 0 H ILE A 11 -0.290 5.362 1.254 1.00 0.00 H new ATOM 0 HA ILE A 11 0.390 7.703 -0.118 1.00 0.00 H new ATOM 0 HB ILE A 11 3.002 7.038 -0.031 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.631 6.839 2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.022 5.444 2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.357 8.893 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.111 9.282 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.635 8.834 1.998 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.354 5.109 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.216 5.155 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.835 6.571 1.795 1.00 0.00 H new ATOM 200 N CYS A 12 1.887 6.068 -1.814 1.00 0.00 N ATOM 201 CA CYS A 12 2.146 5.143 -2.917 1.00 0.00 C ATOM 202 C CYS A 12 3.207 4.135 -2.501 1.00 0.00 C ATOM 203 O CYS A 12 4.281 4.054 -3.099 1.00 0.00 O ATOM 204 CB CYS A 12 2.596 5.893 -4.173 1.00 0.00 C ATOM 205 SG CYS A 12 1.231 6.656 -5.115 1.00 0.00 S ATOM 0 H CYS A 12 2.409 6.943 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 12 1.219 4.620 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.303 6.671 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.130 5.201 -4.824 1.00 0.00 H new ATOM 210 N TYR A 13 2.898 3.387 -1.451 1.00 0.00 N ATOM 211 CA TYR A 13 3.815 2.394 -0.913 1.00 0.00 C ATOM 212 C TYR A 13 3.663 1.047 -1.610 1.00 0.00 C ATOM 213 O TYR A 13 2.706 0.319 -1.361 1.00 0.00 O ATOM 214 CB TYR A 13 3.564 2.230 0.581 1.00 0.00 C ATOM 215 CG TYR A 13 4.697 1.558 1.302 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.066 0.258 0.991 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.399 2.228 2.290 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.112 -0.357 1.653 1.00 0.00 C ATOM 219 CE2 TYR A 13 6.442 1.625 2.956 1.00 0.00 C ATOM 220 CZ TYR A 13 6.797 0.330 2.635 1.00 0.00 C ATOM 221 OH TYR A 13 7.839 -0.277 3.298 1.00 0.00 O ATOM 0 H TYR A 13 2.011 3.451 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 13 4.832 2.745 -1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.392 3.211 1.024 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.653 1.649 0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.530 -0.280 0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.123 3.241 2.542 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.392 -1.370 1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.979 2.161 3.724 1.00 0.00 H new ATOM 0 HH TYR A 13 8.598 -0.384 2.687 1.00 0.00 H new ATOM 231 N ARG A 14 4.622 0.724 -2.475 1.00 0.00 N ATOM 232 CA ARG A 14 4.612 -0.537 -3.214 1.00 0.00 C ATOM 233 C ARG A 14 4.800 -1.742 -2.288 1.00 0.00 C ATOM 234 O ARG A 14 5.794 -2.462 -2.388 1.00 0.00 O ATOM 235 CB ARG A 14 5.702 -0.516 -4.285 1.00 0.00 C ATOM 236 CG ARG A 14 5.588 0.664 -5.240 1.00 0.00 C ATOM 237 CD ARG A 14 6.571 0.545 -6.394 1.00 0.00 C ATOM 238 NE ARG A 14 6.616 -0.811 -6.939 1.00 0.00 N ATOM 239 CZ ARG A 14 5.635 -1.352 -7.658 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.536 -0.657 -7.926 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.755 -2.592 -8.113 1.00 0.00 N ATOM 0 H ARG A 14 5.421 1.323 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 14 3.636 -0.641 -3.688 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.678 -0.488 -3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.657 -1.443 -4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.572 0.720 -5.631 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.773 1.591 -4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.290 1.243 -7.183 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.566 0.832 -6.054 1.00 0.00 H new ATOM 0 HE ARG A 14 7.447 -1.375 -6.758 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.439 0.298 -7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.788 -1.078 -8.478 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.598 -3.130 -7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.004 -3.008 -8.664 1.00 0.00 H new ATOM 255 N ARG A 15 3.832 -1.956 -1.397 1.00 0.00 N ATOM 256 CA ARG A 15 3.868 -3.074 -0.451 1.00 0.00 C ATOM 257 C ARG A 15 2.763 -2.919 0.594 1.00 0.00 C ATOM 258 O ARG A 15 1.833 -2.141 0.405 1.00 0.00 O ATOM 259 CB ARG A 15 5.233 -3.164 0.243 1.00 0.00 C ATOM 260 CG ARG A 15 5.860 -4.548 0.171 1.00 0.00 C ATOM 261 CD ARG A 15 7.158 -4.539 -0.623 1.00 0.00 C ATOM 262 NE ARG A 15 8.324 -4.733 0.235 1.00 0.00 N ATOM 263 CZ ARG A 15 9.509 -5.150 -0.206 1.00 0.00 C ATOM 264 NH1 ARG A 15 9.690 -5.419 -1.494 1.00 0.00 N ATOM 265 NH2 ARG A 15 10.518 -5.300 0.642 1.00 0.00 N ATOM 0 H ARG A 15 3.006 -1.364 -1.310 1.00 0.00 H new ATOM 0 HA ARG A 15 3.705 -3.995 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.911 -2.442 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.119 -2.879 1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.053 -4.912 1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.157 -5.242 -0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.128 -5.326 -1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.252 -3.592 -1.154 1.00 0.00 H new ATOM 0 HE ARG A 15 8.225 -4.537 1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.919 -5.306 -2.152 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.600 -5.738 -1.825 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.386 -5.096 1.633 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.426 -5.620 0.303 1.00 0.00 H new ATOM 279 N CYS A 16 2.872 -3.652 1.699 1.00 0.00 N ATOM 280 CA CYS A 16 1.879 -3.573 2.767 1.00 0.00 C ATOM 281 C CYS A 16 2.542 -3.740 4.133 1.00 0.00 C ATOM 282 O CYS A 16 2.181 -4.626 4.907 1.00 0.00 O ATOM 283 CB CYS A 16 0.789 -4.633 2.581 1.00 0.00 C ATOM 284 SG CYS A 16 -0.557 -4.534 3.810 1.00 0.00 S ATOM 0 H CYS A 16 3.635 -4.305 1.878 1.00 0.00 H new ATOM 0 HA CYS A 16 1.416 -2.588 2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.364 -4.532 1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.245 -5.622 2.635 1.00 0.00 H new ATOM 289 N ARG A 17 3.514 -2.879 4.420 1.00 0.00 N ATOM 290 CA ARG A 17 4.230 -2.927 5.689 1.00 0.00 C ATOM 291 C ARG A 17 3.274 -2.731 6.862 1.00 0.00 C ATOM 292 O ARG A 17 3.024 -3.714 7.589 1.00 0.00 O ATOM 293 CB ARG A 17 5.323 -1.854 5.721 1.00 0.00 C ATOM 294 CG ARG A 17 6.201 -1.918 6.960 1.00 0.00 C ATOM 295 CD ARG A 17 7.639 -2.274 6.611 1.00 0.00 C ATOM 296 NE ARG A 17 8.241 -1.291 5.713 1.00 0.00 N ATOM 297 CZ ARG A 17 8.721 -0.116 6.115 1.00 0.00 C ATOM 298 NH1 ARG A 17 8.674 0.225 7.397 1.00 0.00 N ATOM 299 NH2 ARG A 17 9.249 0.722 5.232 1.00 0.00 N ATOM 300 OXT ARG A 17 2.785 -1.596 7.042 1.00 0.00 O ATOM 0 H ARG A 17 3.824 -2.139 3.790 1.00 0.00 H new ATOM 0 HA ARG A 17 4.691 -3.910 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.950 -1.959 4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.857 -0.870 5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.178 -0.956 7.473 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.800 -2.658 7.653 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.229 -2.340 7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.666 -3.258 6.143 1.00 0.00 H new ATOM 0 HE ARG A 17 8.297 -1.518 4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.269 -0.415 8.080 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.043 1.127 7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.287 0.466 4.245 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.617 1.622 5.540 1.00 0.00 H new