USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 hydrogens (2 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 1 ARG N :NH3+ 141:sc= 0.0927 (180deg=0) 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+ -172:sc= 0 (180deg=-0.0684) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.230 2.278 -0.142 1.00 0.00 N ATOM 2 CA ARG A 1 12.515 1.073 -0.559 1.00 0.00 C ATOM 3 C ARG A 1 11.428 1.487 -1.525 1.00 0.00 C ATOM 4 O ARG A 1 10.836 2.551 -1.354 1.00 0.00 O ATOM 5 CB ARG A 1 11.864 0.395 0.659 1.00 0.00 C ATOM 6 CG ARG A 1 11.234 -0.965 0.370 1.00 0.00 C ATOM 7 CD ARG A 1 12.291 -2.038 0.174 1.00 0.00 C ATOM 8 NE ARG A 1 13.048 -2.262 1.409 1.00 0.00 N ATOM 9 CZ ARG A 1 14.181 -2.968 1.518 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.764 -3.485 0.444 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.725 -3.147 2.713 1.00 0.00 N ATOM 0 H1 ARG A 1 13.463 2.211 0.869 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.107 2.370 -0.694 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.630 3.112 -0.305 1.00 0.00 H new ATOM 0 HA ARG A 1 13.209 0.374 -1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.618 0.273 1.436 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.097 1.058 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.578 -1.246 1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.613 -0.897 -0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.816 -2.968 -0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.971 -1.742 -0.625 1.00 0.00 H new ATOM 0 HE ARG A 1 12.679 -1.842 2.262 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.350 -3.347 -0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.627 -4.021 0.540 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.281 -2.749 3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.588 -3.683 2.805 1.00 0.00 H new ATOM 27 N TRP A 2 11.164 0.684 -2.536 1.00 0.00 N ATOM 28 CA TRP A 2 10.088 0.994 -3.439 1.00 0.00 C ATOM 29 C TRP A 2 8.777 0.590 -2.817 1.00 0.00 C ATOM 30 O TRP A 2 8.554 -0.590 -2.484 1.00 0.00 O ATOM 31 CB TRP A 2 10.292 0.373 -4.826 1.00 0.00 C ATOM 32 CG TRP A 2 11.395 1.038 -5.598 1.00 0.00 C ATOM 33 CD1 TRP A 2 11.298 2.192 -6.305 1.00 0.00 C ATOM 34 CD2 TRP A 2 12.756 0.600 -5.741 1.00 0.00 C ATOM 35 NE1 TRP A 2 12.508 2.506 -6.872 1.00 0.00 N ATOM 36 CE2 TRP A 2 13.416 1.547 -6.544 1.00 0.00 C ATOM 37 CE3 TRP A 2 13.480 -0.491 -5.269 1.00 0.00 C ATOM 38 CZ2 TRP A 2 14.756 1.429 -6.880 1.00 0.00 C ATOM 39 CZ3 TRP A 2 14.806 -0.609 -5.603 1.00 0.00 C ATOM 40 CH2 TRP A 2 15.432 0.346 -6.398 1.00 0.00 C ATOM 0 H TRP A 2 11.674 -0.174 -2.747 1.00 0.00 H new ATOM 0 HA TRP A 2 10.075 2.071 -3.604 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.518 -0.688 -4.716 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.363 0.443 -5.392 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.398 2.779 -6.407 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.696 3.327 -7.447 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.004 -1.235 -4.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.246 2.166 -7.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.372 -1.456 -5.243 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.478 0.227 -6.639 1.00 0.00 H new ATOM 51 N CYS A 3 7.946 1.561 -2.594 1.00 0.00 N ATOM 52 CA CYS A 3 6.687 1.345 -1.945 1.00 0.00 C ATOM 53 C CYS A 3 5.555 1.830 -2.826 1.00 0.00 C ATOM 54 O CYS A 3 5.758 2.689 -3.705 1.00 0.00 O ATOM 55 CB CYS A 3 6.671 2.076 -0.598 1.00 0.00 C ATOM 56 SG CYS A 3 8.055 1.647 0.527 1.00 0.00 S ATOM 0 H CYS A 3 8.121 2.531 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 3 6.551 0.278 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.692 3.150 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.730 1.858 -0.093 1.00 0.00 H new ATOM 61 N PHE A 4 4.394 1.279 -2.617 1.00 0.00 N ATOM 62 CA PHE A 4 3.214 1.628 -3.359 1.00 0.00 C ATOM 63 C PHE A 4 2.044 1.715 -2.393 1.00 0.00 C ATOM 64 O PHE A 4 2.033 1.024 -1.375 1.00 0.00 O ATOM 65 CB PHE A 4 2.965 0.592 -4.485 1.00 0.00 C ATOM 66 CG PHE A 4 2.862 -0.850 -4.024 1.00 0.00 C ATOM 67 CD1 PHE A 4 3.992 -1.653 -3.953 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.645 -1.397 -3.675 1.00 0.00 C ATOM 69 CE1 PHE A 4 3.901 -2.964 -3.539 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.549 -2.709 -3.258 1.00 0.00 C ATOM 71 CZ PHE A 4 2.679 -3.494 -3.189 1.00 0.00 C ATOM 0 H PHE A 4 4.237 0.559 -1.911 1.00 0.00 H new ATOM 0 HA PHE A 4 3.338 2.597 -3.842 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.044 0.858 -5.004 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.774 0.668 -5.212 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.954 -1.245 -4.226 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.754 -0.789 -3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.789 -3.577 -3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.588 -3.120 -2.986 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.607 -4.521 -2.862 1.00 0.00 H new ATOM 81 N ARG A 5 1.088 2.558 -2.666 1.00 0.00 N ATOM 82 CA ARG A 5 -0.005 2.724 -1.739 1.00 0.00 C ATOM 83 C ARG A 5 -1.237 1.985 -2.241 1.00 0.00 C ATOM 84 O ARG A 5 -1.645 2.142 -3.394 1.00 0.00 O ATOM 85 CB ARG A 5 -0.287 4.211 -1.490 1.00 0.00 C ATOM 86 CG ARG A 5 -1.112 4.477 -0.245 1.00 0.00 C ATOM 87 CD ARG A 5 -1.222 5.959 0.050 1.00 0.00 C ATOM 88 NE ARG A 5 -1.804 6.213 1.377 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.248 7.397 1.809 1.00 0.00 C ATOM 90 NH1 ARG A 5 -2.204 8.466 1.018 1.00 0.00 N ATOM 91 NH2 ARG A 5 -2.728 7.508 3.036 1.00 0.00 N ATOM 0 H ARG A 5 1.039 3.134 -3.507 1.00 0.00 H new ATOM 0 HA ARG A 5 0.274 2.287 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.661 4.742 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.808 4.622 -2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.110 4.057 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.659 3.969 0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.233 6.415 -0.006 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.837 6.436 -0.713 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.874 5.423 2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.829 8.386 0.073 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.545 9.366 1.357 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.758 6.692 3.648 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.068 8.409 3.371 1.00 0.00 H new ATOM 105 N VAL A 6 -1.800 1.175 -1.391 1.00 0.00 N ATOM 106 CA VAL A 6 -2.948 0.359 -1.725 1.00 0.00 C ATOM 107 C VAL A 6 -4.157 0.849 -0.958 1.00 0.00 C ATOM 108 O VAL A 6 -4.048 1.190 0.213 1.00 0.00 O ATOM 109 CB VAL A 6 -2.683 -1.149 -1.392 1.00 0.00 C ATOM 110 CG1 VAL A 6 -3.932 -2.008 -1.571 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.578 -1.688 -2.265 1.00 0.00 C ATOM 0 H VAL A 6 -1.475 1.056 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.132 0.443 -2.796 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.389 -1.198 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.698 -3.045 -1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.719 -1.649 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.272 -1.945 -2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.403 -2.737 -2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.866 -1.599 -3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.665 -1.118 -2.090 1.00 0.00 H new ATOM 121 N CYS A 7 -5.277 0.905 -1.614 1.00 0.00 N ATOM 122 CA CYS A 7 -6.502 1.285 -0.987 1.00 0.00 C ATOM 123 C CYS A 7 -7.390 0.086 -0.876 1.00 0.00 C ATOM 124 O CYS A 7 -7.601 -0.636 -1.849 1.00 0.00 O ATOM 125 CB CYS A 7 -7.205 2.382 -1.781 1.00 0.00 C ATOM 126 SG CYS A 7 -6.290 3.952 -1.857 1.00 0.00 S ATOM 0 H CYS A 7 -5.365 0.686 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.282 1.676 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.378 2.026 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.183 2.566 -1.337 1.00 0.00 H new ATOM 131 N TYR A 8 -7.875 -0.143 0.296 1.00 0.00 N ATOM 132 CA TYR A 8 -8.752 -1.229 0.560 1.00 0.00 C ATOM 133 C TYR A 8 -9.995 -0.710 1.236 1.00 0.00 C ATOM 134 O TYR A 8 -9.965 -0.386 2.422 1.00 0.00 O ATOM 135 CB TYR A 8 -8.046 -2.263 1.446 1.00 0.00 C ATOM 136 CG TYR A 8 -8.893 -3.461 1.811 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.537 -3.523 3.039 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.052 -4.525 0.935 1.00 0.00 C ATOM 139 CE1 TYR A 8 -10.306 -4.602 3.384 1.00 0.00 C ATOM 140 CE2 TYR A 8 -9.826 -5.614 1.276 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.449 -5.644 2.503 1.00 0.00 C ATOM 142 OH TYR A 8 -11.212 -6.725 2.852 1.00 0.00 O ATOM 0 H TYR A 8 -7.668 0.431 1.113 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.033 -1.713 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.150 -2.611 0.932 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.718 -1.773 2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.429 -2.705 3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.563 -4.500 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.798 -4.633 4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.942 -6.437 0.586 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.213 -7.375 2.119 1.00 0.00 H new ATOM 152 N ARG A 9 -11.054 -0.537 0.446 1.00 0.00 N ATOM 153 CA ARG A 9 -12.372 -0.114 0.939 1.00 0.00 C ATOM 154 C ARG A 9 -12.309 1.220 1.703 1.00 0.00 C ATOM 155 O ARG A 9 -13.142 1.492 2.578 1.00 0.00 O ATOM 156 CB ARG A 9 -12.995 -1.218 1.812 1.00 0.00 C ATOM 157 CG ARG A 9 -13.340 -2.510 1.068 1.00 0.00 C ATOM 158 CD ARG A 9 -14.441 -2.289 0.041 1.00 0.00 C ATOM 159 NE ARG A 9 -14.875 -3.538 -0.602 1.00 0.00 N ATOM 160 CZ ARG A 9 -16.038 -3.695 -1.267 1.00 0.00 C ATOM 161 NH1 ARG A 9 -16.890 -2.680 -1.373 1.00 0.00 N ATOM 162 NH2 ARG A 9 -16.344 -4.865 -1.812 1.00 0.00 N ATOM 0 H ARG A 9 -11.025 -0.687 -0.563 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.008 0.051 0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.304 -1.455 2.621 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.903 -0.828 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.449 -2.893 0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.656 -3.269 1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.296 -1.819 0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.087 -1.596 -0.722 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.252 -4.343 -0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.665 -1.779 -0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.769 -2.802 -1.877 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.699 -5.651 -1.729 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.225 -4.979 -2.314 1.00 0.00 H new ATOM 176 N GLY A 10 -11.353 2.057 1.340 1.00 0.00 N ATOM 177 CA GLY A 10 -11.197 3.349 1.982 1.00 0.00 C ATOM 178 C GLY A 10 -9.866 3.487 2.689 1.00 0.00 C ATOM 179 O GLY A 10 -9.304 4.585 2.767 1.00 0.00 O ATOM 0 H GLY A 10 -10.673 1.865 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.291 4.137 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.003 3.494 2.701 1.00 0.00 H new ATOM 183 N ILE A 11 -9.342 2.382 3.173 1.00 0.00 N ATOM 184 CA ILE A 11 -8.090 2.392 3.900 1.00 0.00 C ATOM 185 C ILE A 11 -6.939 2.354 2.901 1.00 0.00 C ATOM 186 O ILE A 11 -6.683 1.323 2.279 1.00 0.00 O ATOM 187 CB ILE A 11 -7.937 1.177 4.903 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.071 1.108 5.959 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.589 1.234 5.621 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.420 0.631 5.449 1.00 0.00 C ATOM 0 H ILE A 11 -9.766 1.460 3.076 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.075 3.304 4.497 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.001 0.277 4.291 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.753 0.445 6.764 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.198 2.099 6.394 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.505 0.390 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.784 1.188 4.888 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.515 2.165 6.183 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.137 0.622 6.270 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.772 1.304 4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.320 -0.376 5.043 1.00 0.00 H new ATOM 202 N CYS A 12 -6.295 3.468 2.702 1.00 0.00 N ATOM 203 CA CYS A 12 -5.167 3.527 1.802 1.00 0.00 C ATOM 204 C CYS A 12 -3.882 3.532 2.584 1.00 0.00 C ATOM 205 O CYS A 12 -3.576 4.490 3.291 1.00 0.00 O ATOM 206 CB CYS A 12 -5.236 4.742 0.896 1.00 0.00 C ATOM 207 SG CYS A 12 -6.758 4.854 -0.104 1.00 0.00 S ATOM 0 H CYS A 12 -6.529 4.354 3.150 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.199 2.641 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.151 5.641 1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.376 4.729 0.226 1.00 0.00 H new ATOM 212 N TYR A 13 -3.141 2.481 2.467 1.00 0.00 N ATOM 213 CA TYR A 13 -1.924 2.325 3.206 1.00 0.00 C ATOM 214 C TYR A 13 -0.756 2.080 2.281 1.00 0.00 C ATOM 215 O TYR A 13 -0.915 1.499 1.201 1.00 0.00 O ATOM 216 CB TYR A 13 -2.052 1.195 4.232 1.00 0.00 C ATOM 217 CG TYR A 13 -2.411 -0.167 3.657 1.00 0.00 C ATOM 218 CD1 TYR A 13 -1.425 -1.072 3.288 1.00 0.00 C ATOM 219 CD2 TYR A 13 -3.737 -0.550 3.503 1.00 0.00 C ATOM 220 CE1 TYR A 13 -1.752 -2.312 2.789 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.071 -1.783 3.003 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.075 -2.662 2.651 1.00 0.00 C ATOM 223 OH TYR A 13 -3.398 -3.897 2.165 1.00 0.00 O ATOM 0 H TYR A 13 -3.361 1.698 1.852 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.736 3.254 3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.108 1.107 4.770 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.811 1.474 4.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.386 -0.799 3.394 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.522 0.137 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.974 -3.006 2.507 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.108 -2.061 2.887 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.373 -3.990 2.130 1.00 0.00 H new ATOM 233 N ARG A 14 0.390 2.553 2.675 1.00 0.00 N ATOM 234 CA ARG A 14 1.590 2.350 1.912 1.00 0.00 C ATOM 235 C ARG A 14 2.165 0.981 2.220 1.00 0.00 C ATOM 236 O ARG A 14 2.420 0.651 3.377 1.00 0.00 O ATOM 237 CB ARG A 14 2.610 3.445 2.215 1.00 0.00 C ATOM 238 CG ARG A 14 3.923 3.297 1.467 1.00 0.00 C ATOM 239 CD ARG A 14 4.883 4.421 1.808 1.00 0.00 C ATOM 240 NE ARG A 14 5.199 4.477 3.244 1.00 0.00 N ATOM 241 CZ ARG A 14 5.848 5.481 3.841 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.279 6.522 3.128 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.066 5.438 5.147 1.00 0.00 N ATOM 0 H ARG A 14 0.521 3.090 3.532 1.00 0.00 H new ATOM 0 HA ARG A 14 1.349 2.400 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.172 4.412 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.813 3.450 3.286 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.379 2.339 1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.734 3.291 0.394 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.805 4.291 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.449 5.372 1.498 1.00 0.00 H new ATOM 0 HE ARG A 14 4.901 3.693 3.825 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.114 6.555 2.122 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.774 7.286 3.589 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.739 4.641 5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.561 6.202 5.607 1.00 0.00 H new ATOM 257 N LYS A 15 2.337 0.195 1.208 1.00 0.00 N ATOM 258 CA LYS A 15 2.876 -1.117 1.350 1.00 0.00 C ATOM 259 C LYS A 15 4.226 -1.126 0.650 1.00 0.00 C ATOM 260 O LYS A 15 4.376 -0.532 -0.424 1.00 0.00 O ATOM 261 CB LYS A 15 1.922 -2.126 0.710 1.00 0.00 C ATOM 262 CG LYS A 15 2.191 -3.565 1.092 1.00 0.00 C ATOM 263 CD LYS A 15 1.230 -4.509 0.396 1.00 0.00 C ATOM 264 CE LYS A 15 1.343 -5.922 0.942 1.00 0.00 C ATOM 265 NZ LYS A 15 2.716 -6.463 0.855 1.00 0.00 N ATOM 0 H LYS A 15 2.104 0.449 0.248 1.00 0.00 H new ATOM 0 HA LYS A 15 2.998 -1.390 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.900 -1.872 0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.986 -2.032 -0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.216 -3.828 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.099 -3.680 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.209 -4.149 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.435 -4.514 -0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.019 -5.931 1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.665 -6.574 0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.709 -7.470 1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.070 -6.357 -0.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.336 -5.942 1.508 1.00 0.00 H new ATOM 279 N CYS A 16 5.196 -1.739 1.243 1.00 0.00 N ATOM 280 CA CYS A 16 6.516 -1.746 0.666 1.00 0.00 C ATOM 281 C CYS A 16 6.921 -3.144 0.262 1.00 0.00 C ATOM 282 O CYS A 16 6.690 -4.109 1.002 1.00 0.00 O ATOM 283 CB CYS A 16 7.520 -1.130 1.630 1.00 0.00 C ATOM 284 SG CYS A 16 7.173 0.617 2.036 1.00 0.00 S ATOM 0 H CYS A 16 5.109 -2.243 2.125 1.00 0.00 H new ATOM 0 HA CYS A 16 6.502 -1.137 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.530 -1.713 2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.517 -1.202 1.196 1.00 0.00 H new ATOM 289 N ARG A 17 7.485 -3.260 -0.916 1.00 0.00 N ATOM 290 CA ARG A 17 7.875 -4.532 -1.461 1.00 0.00 C ATOM 291 C ARG A 17 9.279 -4.440 -2.016 1.00 0.00 C ATOM 292 O ARG A 17 9.485 -3.982 -3.134 1.00 0.00 O ATOM 293 CB ARG A 17 6.881 -4.948 -2.548 1.00 0.00 C ATOM 294 CG ARG A 17 7.202 -6.252 -3.255 1.00 0.00 C ATOM 295 CD ARG A 17 6.146 -6.568 -4.289 1.00 0.00 C ATOM 296 NE ARG A 17 5.999 -5.486 -5.273 1.00 0.00 N ATOM 297 CZ ARG A 17 4.931 -5.301 -6.050 1.00 0.00 C ATOM 298 NH1 ARG A 17 3.888 -6.117 -5.955 1.00 0.00 N ATOM 299 NH2 ARG A 17 4.903 -4.285 -6.903 1.00 0.00 N ATOM 0 H ARG A 17 7.686 -2.467 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 17 7.866 -5.289 -0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.891 -5.031 -2.100 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.828 -4.154 -3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.179 -6.182 -3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.261 -7.062 -2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.407 -7.493 -4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.191 -6.738 -3.792 1.00 0.00 H new ATOM 0 HE ARG A 17 6.772 -4.827 -5.369 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.902 -6.887 -5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.072 -5.973 -6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.697 -3.648 -6.963 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.087 -4.141 -7.498 1.00 0.00 H new HETATM 313 N NH2 A 18 10.240 -4.832 -1.230 1.00 0.00 N TER 316 NH2 A 18