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 LYS N :NH3+ -160:sc= 0.0065 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc= 0.0544 (180deg=-0.344) 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 1 N LYS A 1 20.046 8.127 -2.465 1.00 0.00 N ATOM 2 CA LYS A 1 19.160 7.873 -1.294 1.00 0.00 C ATOM 3 C LYS A 1 17.934 7.101 -1.750 1.00 0.00 C ATOM 4 O LYS A 1 16.969 7.683 -2.249 1.00 0.00 O ATOM 5 CB LYS A 1 18.739 9.210 -0.679 1.00 0.00 C ATOM 6 CG LYS A 1 17.898 8.953 0.573 1.00 0.00 C ATOM 7 CD LYS A 1 17.568 10.285 1.249 1.00 0.00 C ATOM 8 CE LYS A 1 16.754 10.027 2.518 1.00 0.00 C ATOM 9 NZ LYS A 1 15.420 9.476 2.149 1.00 0.00 N ATOM 0 H1 LYS A 1 21.009 8.338 -2.133 1.00 0.00 H new ATOM 0 H2 LYS A 1 20.067 7.284 -3.074 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.681 8.936 -3.007 1.00 0.00 H new ATOM 0 HA LYS A 1 19.693 7.287 -0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 1 19.620 9.799 -0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 1 18.166 9.791 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.979 8.431 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.442 8.308 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.487 10.817 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.005 10.921 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.282 9.327 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.634 10.953 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.721 9.747 2.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.131 9.856 1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.476 8.439 2.094 1.00 0.00 H new ATOM 25 N TRP A 2 17.969 5.782 -1.578 1.00 0.00 N ATOM 26 CA TRP A 2 16.847 4.933 -1.976 1.00 0.00 C ATOM 27 C TRP A 2 16.156 4.360 -0.748 1.00 0.00 C ATOM 28 O TRP A 2 16.808 3.984 0.225 1.00 0.00 O ATOM 29 CB TRP A 2 17.345 3.789 -2.861 1.00 0.00 C ATOM 30 CG TRP A 2 18.218 4.342 -3.941 1.00 0.00 C ATOM 31 CD1 TRP A 2 19.504 4.732 -3.779 1.00 0.00 C ATOM 32 CD2 TRP A 2 17.897 4.570 -5.345 1.00 0.00 C ATOM 33 NE1 TRP A 2 19.990 5.186 -4.993 1.00 0.00 N ATOM 34 CE2 TRP A 2 19.037 5.106 -5.988 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.737 4.365 -6.115 1.00 0.00 C ATOM 36 CZ2 TRP A 2 19.029 5.426 -7.346 1.00 0.00 C ATOM 37 CZ3 TRP A 2 16.724 4.689 -7.482 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.868 5.218 -8.095 1.00 0.00 C ATOM 0 H TRP A 2 18.756 5.279 -1.168 1.00 0.00 H new ATOM 0 HA TRP A 2 16.135 5.540 -2.535 1.00 0.00 H new ATOM 0 HB2 TRP A 2 17.901 3.067 -2.263 1.00 0.00 H new ATOM 0 HB3 TRP A 2 16.499 3.258 -3.298 1.00 0.00 H new ATOM 0 HD1 TRP A 2 20.060 4.695 -2.854 1.00 0.00 H new ATOM 0 HE1 TRP A 2 20.937 5.537 -5.135 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.851 3.956 -5.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 19.914 5.831 -7.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.828 4.530 -8.063 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.852 5.465 -9.146 1.00 0.00 H new ATOM 49 N CYS A 3 14.829 4.293 -0.797 1.00 0.00 N ATOM 50 CA CYS A 3 14.053 3.757 0.322 1.00 0.00 C ATOM 51 C CYS A 3 13.220 2.570 -0.133 1.00 0.00 C ATOM 52 O CYS A 3 12.806 2.492 -1.290 1.00 0.00 O ATOM 53 CB CYS A 3 13.135 4.842 0.886 1.00 0.00 C ATOM 54 SG CYS A 3 14.138 6.184 1.570 1.00 0.00 S ATOM 0 H CYS A 3 14.270 4.600 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 3 14.743 3.428 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.482 5.225 0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.492 4.423 1.660 1.00 0.00 H new ATOM 59 N PHE A 4 12.979 1.639 0.788 1.00 0.00 N ATOM 60 CA PHE A 4 12.187 0.450 0.477 1.00 0.00 C ATOM 61 C PHE A 4 11.085 0.262 1.511 1.00 0.00 C ATOM 62 O PHE A 4 11.225 0.668 2.665 1.00 0.00 O ATOM 63 CB PHE A 4 13.087 -0.786 0.448 1.00 0.00 C ATOM 64 CG PHE A 4 14.054 -0.674 -0.707 1.00 0.00 C ATOM 65 CD1 PHE A 4 13.643 -1.022 -1.999 1.00 0.00 C ATOM 66 CD2 PHE A 4 15.360 -0.223 -0.485 1.00 0.00 C ATOM 67 CE1 PHE A 4 14.540 -0.918 -3.070 1.00 0.00 C ATOM 68 CE2 PHE A 4 16.256 -0.118 -1.555 1.00 0.00 C ATOM 69 CZ PHE A 4 15.846 -0.466 -2.848 1.00 0.00 C ATOM 0 H PHE A 4 13.318 1.684 1.749 1.00 0.00 H new ATOM 0 HA PHE A 4 11.730 0.583 -0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 4 13.633 -0.874 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 4 12.483 -1.687 0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.635 -1.370 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 4 15.677 0.044 0.512 1.00 0.00 H new ATOM 0 HE1 PHE A 4 14.224 -1.187 -4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 4 17.263 0.231 -1.384 1.00 0.00 H new ATOM 0 HZ PHE A 4 16.537 -0.386 -3.674 1.00 0.00 H new ATOM 79 N ARG A 5 9.987 -0.356 1.090 1.00 0.00 N ATOM 80 CA ARG A 5 8.858 -0.594 1.988 1.00 0.00 C ATOM 81 C ARG A 5 8.183 -1.916 1.648 1.00 0.00 C ATOM 82 O ARG A 5 7.407 -2.002 0.695 1.00 0.00 O ATOM 83 CB ARG A 5 7.845 0.548 1.866 1.00 0.00 C ATOM 84 CG ARG A 5 7.741 0.987 0.402 1.00 0.00 C ATOM 85 CD ARG A 5 6.629 2.028 0.262 1.00 0.00 C ATOM 86 NE ARG A 5 6.959 3.224 1.028 1.00 0.00 N ATOM 87 CZ ARG A 5 6.068 4.196 1.202 1.00 0.00 C ATOM 88 NH1 ARG A 5 4.876 4.089 0.683 1.00 0.00 N ATOM 89 NH2 ARG A 5 6.387 5.257 1.893 1.00 0.00 N ATOM 0 H ARG A 5 9.853 -0.700 0.139 1.00 0.00 H new ATOM 0 HA ARG A 5 9.229 -0.639 3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.870 0.223 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.153 1.389 2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.690 1.406 0.068 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.531 0.127 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.493 2.286 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.685 1.612 0.613 1.00 0.00 H new ATOM 0 HE ARG A 5 7.889 3.317 1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.627 3.260 0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.193 4.835 0.817 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.319 5.340 2.299 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.704 6.003 2.027 1.00 0.00 H new ATOM 103 N VAL A 6 8.478 -2.948 2.433 1.00 0.00 N ATOM 104 CA VAL A 6 7.888 -4.268 2.202 1.00 0.00 C ATOM 105 C VAL A 6 7.256 -4.803 3.482 1.00 0.00 C ATOM 106 O VAL A 6 7.876 -4.790 4.546 1.00 0.00 O ATOM 107 CB VAL A 6 8.965 -5.236 1.710 1.00 0.00 C ATOM 108 CG1 VAL A 6 8.402 -6.659 1.688 1.00 0.00 C ATOM 109 CG2 VAL A 6 9.397 -4.839 0.296 1.00 0.00 C ATOM 0 H VAL A 6 9.115 -2.900 3.228 1.00 0.00 H new ATOM 0 HA VAL A 6 7.111 -4.176 1.444 1.00 0.00 H new ATOM 0 HB VAL A 6 9.824 -5.195 2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.170 -7.349 1.337 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.091 -6.943 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.544 -6.700 1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.165 -5.528 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.537 -4.881 -0.372 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.797 -3.825 0.309 1.00 0.00 H new ATOM 119 N CYS A 7 6.020 -5.285 3.369 1.00 0.00 N ATOM 120 CA CYS A 7 5.316 -5.830 4.527 1.00 0.00 C ATOM 121 C CYS A 7 5.587 -7.326 4.666 1.00 0.00 C ATOM 122 O CYS A 7 5.491 -8.077 3.699 1.00 0.00 O ATOM 123 CB CYS A 7 3.812 -5.593 4.377 1.00 0.00 C ATOM 124 SG CYS A 7 3.517 -3.920 3.743 1.00 0.00 S ATOM 0 H CYS A 7 5.490 -5.309 2.498 1.00 0.00 H new ATOM 0 HA CYS A 7 5.678 -5.324 5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.384 -6.330 3.698 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.316 -5.720 5.339 1.00 0.00 H new ATOM 129 N TYR A 8 5.935 -7.747 5.880 1.00 0.00 N ATOM 130 CA TYR A 8 6.229 -9.154 6.132 1.00 0.00 C ATOM 131 C TYR A 8 4.944 -9.944 6.328 1.00 0.00 C ATOM 132 O TYR A 8 4.510 -10.674 5.436 1.00 0.00 O ATOM 133 CB TYR A 8 7.112 -9.287 7.375 1.00 0.00 C ATOM 134 CG TYR A 8 7.694 -10.681 7.432 1.00 0.00 C ATOM 135 CD1 TYR A 8 8.610 -11.093 6.454 1.00 0.00 C ATOM 136 CD2 TYR A 8 7.326 -11.558 8.459 1.00 0.00 C ATOM 137 CE1 TYR A 8 9.152 -12.382 6.502 1.00 0.00 C ATOM 138 CE2 TYR A 8 7.869 -12.845 8.507 1.00 0.00 C ATOM 139 CZ TYR A 8 8.783 -13.258 7.531 1.00 0.00 C ATOM 140 OH TYR A 8 9.318 -14.529 7.580 1.00 0.00 O ATOM 0 H TYR A 8 6.019 -7.141 6.696 1.00 0.00 H new ATOM 0 HA TYR A 8 6.757 -9.557 5.268 1.00 0.00 H new ATOM 0 HB2 TYR A 8 7.913 -8.548 7.346 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.527 -9.089 8.273 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.897 -10.415 5.664 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.622 -11.240 9.214 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.854 -12.701 5.746 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.583 -13.522 9.298 1.00 0.00 H new ATOM 0 HH TYR A 8 8.958 -15.006 8.357 1.00 0.00 H new ATOM 150 N ARG A 9 4.334 -9.797 7.498 1.00 0.00 N ATOM 151 CA ARG A 9 3.092 -10.501 7.799 1.00 0.00 C ATOM 152 C ARG A 9 2.192 -9.646 8.678 1.00 0.00 C ATOM 153 O ARG A 9 1.829 -10.041 9.786 1.00 0.00 O ATOM 154 CB ARG A 9 3.391 -11.821 8.509 1.00 0.00 C ATOM 155 CG ARG A 9 4.105 -12.768 7.544 1.00 0.00 C ATOM 156 CD ARG A 9 4.292 -14.131 8.212 1.00 0.00 C ATOM 157 NE ARG A 9 5.212 -14.018 9.336 1.00 0.00 N ATOM 158 CZ ARG A 9 5.525 -15.077 10.078 1.00 0.00 C ATOM 159 NH1 ARG A 9 5.005 -16.243 9.802 1.00 0.00 N ATOM 160 NH2 ARG A 9 6.350 -14.950 11.081 1.00 0.00 N ATOM 0 H ARG A 9 4.676 -9.200 8.251 1.00 0.00 H new ATOM 0 HA ARG A 9 2.580 -10.705 6.859 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.013 -11.642 9.386 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.465 -12.274 8.862 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.524 -12.877 6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.073 -12.354 7.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.330 -14.510 8.557 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.677 -14.849 7.488 1.00 0.00 H new ATOM 0 HE ARG A 9 5.623 -13.111 9.558 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.360 -16.341 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.244 -17.056 10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.755 -14.039 11.296 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.590 -15.762 11.650 1.00 0.00 H new ATOM 174 N GLY A 10 1.831 -8.467 8.178 1.00 0.00 N ATOM 175 CA GLY A 10 0.963 -7.556 8.926 1.00 0.00 C ATOM 176 C GLY A 10 1.737 -6.334 9.396 1.00 0.00 C ATOM 177 O GLY A 10 1.151 -5.284 9.669 1.00 0.00 O ATOM 0 H GLY A 10 2.123 -8.120 7.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.129 -7.244 8.298 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.538 -8.075 9.785 1.00 0.00 H new ATOM 181 N ILE A 11 3.058 -6.467 9.486 1.00 0.00 N ATOM 182 CA ILE A 11 3.905 -5.358 9.920 1.00 0.00 C ATOM 183 C ILE A 11 4.687 -4.800 8.741 1.00 0.00 C ATOM 184 O ILE A 11 5.422 -5.526 8.069 1.00 0.00 O ATOM 185 CB ILE A 11 4.878 -5.833 10.999 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.085 -6.348 12.203 1.00 0.00 C ATOM 187 CG2 ILE A 11 5.765 -4.666 11.434 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.031 -7.071 13.164 1.00 0.00 C ATOM 0 H ILE A 11 3.563 -7.325 9.266 1.00 0.00 H new ATOM 0 HA ILE A 11 3.268 -4.574 10.329 1.00 0.00 H new ATOM 0 HB ILE A 11 5.502 -6.634 10.603 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.596 -5.518 12.713 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.298 -7.026 11.871 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.459 -5.004 12.203 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.326 -4.296 10.576 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.143 -3.865 11.833 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.468 -7.438 14.022 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.499 -7.911 12.651 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.801 -6.380 13.505 1.00 0.00 H new ATOM 200 N CYS A 12 4.523 -3.503 8.488 1.00 0.00 N ATOM 201 CA CYS A 12 5.219 -2.851 7.379 1.00 0.00 C ATOM 202 C CYS A 12 5.980 -1.626 7.872 1.00 0.00 C ATOM 203 O CYS A 12 5.497 -0.890 8.731 1.00 0.00 O ATOM 204 CB CYS A 12 4.204 -2.436 6.301 1.00 0.00 C ATOM 205 SG CYS A 12 4.900 -2.763 4.660 1.00 0.00 S ATOM 0 H CYS A 12 3.919 -2.886 9.031 1.00 0.00 H new ATOM 0 HA CYS A 12 5.933 -3.555 6.952 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.274 -2.989 6.430 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.963 -1.378 6.401 1.00 0.00 H new ATOM 210 N TYR A 13 7.161 -1.407 7.310 1.00 0.00 N ATOM 211 CA TYR A 13 7.974 -0.258 7.687 1.00 0.00 C ATOM 212 C TYR A 13 8.861 0.171 6.527 1.00 0.00 C ATOM 213 O TYR A 13 9.136 -0.611 5.620 1.00 0.00 O ATOM 214 CB TYR A 13 8.843 -0.612 8.894 1.00 0.00 C ATOM 215 CG TYR A 13 9.653 -1.846 8.586 1.00 0.00 C ATOM 216 CD1 TYR A 13 10.902 -1.728 7.969 1.00 0.00 C ATOM 217 CD2 TYR A 13 9.154 -3.112 8.918 1.00 0.00 C ATOM 218 CE1 TYR A 13 11.654 -2.873 7.684 1.00 0.00 C ATOM 219 CE2 TYR A 13 9.905 -4.258 8.632 1.00 0.00 C ATOM 220 CZ TYR A 13 11.156 -4.139 8.015 1.00 0.00 C ATOM 221 OH TYR A 13 11.897 -5.269 7.732 1.00 0.00 O ATOM 0 H TYR A 13 7.576 -2.005 6.596 1.00 0.00 H new ATOM 0 HA TYR A 13 7.311 0.567 7.946 1.00 0.00 H new ATOM 0 HB2 TYR A 13 9.505 0.220 9.135 1.00 0.00 H new ATOM 0 HB3 TYR A 13 8.216 -0.785 9.769 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.287 -0.752 7.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.189 -3.204 9.395 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.619 -2.780 7.208 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.519 -5.234 8.887 1.00 0.00 H new ATOM 0 HH TYR A 13 11.407 -6.064 8.028 1.00 0.00 H new ATOM 231 N ARG A 14 9.306 1.424 6.564 1.00 0.00 N ATOM 232 CA ARG A 14 10.167 1.954 5.508 1.00 0.00 C ATOM 233 C ARG A 14 11.598 2.097 6.010 1.00 0.00 C ATOM 234 O ARG A 14 11.830 2.473 7.158 1.00 0.00 O ATOM 235 CB ARG A 14 9.649 3.316 5.047 1.00 0.00 C ATOM 236 CG ARG A 14 9.545 4.258 6.248 1.00 0.00 C ATOM 237 CD ARG A 14 9.060 5.630 5.778 1.00 0.00 C ATOM 238 NE ARG A 14 10.066 6.259 4.929 1.00 0.00 N ATOM 239 CZ ARG A 14 9.826 7.415 4.320 1.00 0.00 C ATOM 240 NH1 ARG A 14 8.676 8.010 4.478 1.00 0.00 N ATOM 241 NH2 ARG A 14 10.741 7.957 3.563 1.00 0.00 N ATOM 0 H ARG A 14 9.088 2.088 7.307 1.00 0.00 H new ATOM 0 HA ARG A 14 10.154 1.258 4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.320 3.737 4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.673 3.204 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.855 3.849 6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.515 4.351 6.736 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.125 5.524 5.228 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.853 6.265 6.640 1.00 0.00 H new ATOM 0 HE ARG A 14 10.969 5.803 4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.960 7.588 5.069 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.492 8.898 4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.641 7.493 3.439 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.556 8.845 3.096 1.00 0.00 H new ATOM 255 N ARG A 15 12.556 1.792 5.142 1.00 0.00 N ATOM 256 CA ARG A 15 13.968 1.889 5.508 1.00 0.00 C ATOM 257 C ARG A 15 14.775 2.467 4.356 1.00 0.00 C ATOM 258 O ARG A 15 14.515 2.174 3.190 1.00 0.00 O ATOM 259 CB ARG A 15 14.509 0.507 5.871 1.00 0.00 C ATOM 260 CG ARG A 15 15.961 0.631 6.336 1.00 0.00 C ATOM 261 CD ARG A 15 16.470 -0.735 6.796 1.00 0.00 C ATOM 262 NE ARG A 15 15.757 -1.159 7.996 1.00 0.00 N ATOM 263 CZ ARG A 15 16.026 -2.323 8.579 1.00 0.00 C ATOM 264 NH1 ARG A 15 16.943 -3.105 8.082 1.00 0.00 N ATOM 265 NH2 ARG A 15 15.375 -2.681 9.652 1.00 0.00 N ATOM 0 H ARG A 15 12.385 1.478 4.187 1.00 0.00 H new ATOM 0 HA ARG A 15 14.059 2.550 6.370 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.901 0.063 6.659 1.00 0.00 H new ATOM 0 HB3 ARG A 15 14.448 -0.157 5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.583 1.007 5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.032 1.351 7.152 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.331 -1.469 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.540 -0.684 6.999 1.00 0.00 H new ATOM 0 HE ARG A 15 15.040 -0.552 8.394 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.454 -2.824 7.245 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.149 -3.998 8.530 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.660 -2.068 10.043 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.581 -3.574 10.099 1.00 0.00 H new ATOM 279 N CYS A 16 15.766 3.293 4.689 1.00 0.00 N ATOM 280 CA CYS A 16 16.615 3.908 3.670 1.00 0.00 C ATOM 281 C CYS A 16 18.084 3.736 4.029 1.00 0.00 C ATOM 282 O CYS A 16 18.451 3.714 5.205 1.00 0.00 O ATOM 283 CB CYS A 16 16.290 5.396 3.546 1.00 0.00 C ATOM 284 SG CYS A 16 14.497 5.612 3.475 1.00 0.00 S ATOM 0 H CYS A 16 15.999 3.550 5.648 1.00 0.00 H new ATOM 0 HA CYS A 16 16.423 3.416 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.700 5.942 4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.753 5.808 2.649 1.00 0.00 H new ATOM 289 N ARG A 17 18.928 3.614 3.008 1.00 0.00 N ATOM 290 CA ARG A 17 20.363 3.447 3.226 1.00 0.00 C ATOM 291 C ARG A 17 21.155 4.283 2.227 1.00 0.00 C ATOM 292 O ARG A 17 22.386 4.252 2.221 1.00 0.00 O ATOM 293 CB ARG A 17 20.746 1.972 3.077 1.00 0.00 C ATOM 294 CG ARG A 17 20.102 1.161 4.204 1.00 0.00 C ATOM 295 CD ARG A 17 20.394 -0.324 3.996 1.00 0.00 C ATOM 296 NE ARG A 17 21.823 -0.579 4.125 1.00 0.00 N ATOM 297 CZ ARG A 17 22.333 -1.779 3.866 1.00 0.00 C ATOM 298 NH1 ARG A 17 21.550 -2.753 3.485 1.00 0.00 N ATOM 299 NH2 ARG A 17 23.615 -1.986 3.991 1.00 0.00 N ATOM 0 H ARG A 17 18.646 3.627 2.028 1.00 0.00 H new ATOM 0 HA ARG A 17 20.601 3.783 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 17 20.416 1.595 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 17 21.830 1.862 3.109 1.00 0.00 H new ATOM 0 HG2 ARG A 17 20.491 1.487 5.169 1.00 0.00 H new ATOM 0 HG3 ARG A 17 19.026 1.332 4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 17 19.844 -0.916 4.727 1.00 0.00 H new ATOM 0 HD3 ARG A 17 20.049 -0.635 3.010 1.00 0.00 H new ATOM 0 HE ARG A 17 22.442 0.176 4.419 1.00 0.00 H new ATOM 0 HH11 ARG A 17 20.548 -2.593 3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.941 -3.674 3.286 1.00 0.00 H new ATOM 0 HH21 ARG A 17 24.228 -1.226 4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 17 24.005 -2.907 3.792 1.00 0.00 H new HETATM 313 N NH2 A 18 20.517 5.034 1.370 1.00 0.00 N TER 316 NH2 A 18