USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 1 LYS N :NH3+ 169:sc= -0.0359 (180deg=-0.186) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.254 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.205 -0.631 6.409 1.00 0.00 N ATOM 2 CA LYS A 1 -5.459 -1.861 6.029 1.00 0.00 C ATOM 3 C LYS A 1 -4.591 -1.622 4.798 1.00 0.00 C ATOM 4 O LYS A 1 -4.362 -2.534 4.002 1.00 0.00 O ATOM 5 CB LYS A 1 -6.467 -2.978 5.757 1.00 0.00 C ATOM 6 CG LYS A 1 -5.910 -4.370 5.996 1.00 0.00 C ATOM 7 CD LYS A 1 -6.973 -5.314 6.534 1.00 0.00 C ATOM 8 CE LYS A 1 -6.756 -6.735 6.038 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.087 -7.744 7.082 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.921 -0.867 7.125 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.543 0.070 6.799 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.673 -0.235 5.569 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.796 -2.144 6.847 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.340 -2.831 6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.808 -2.905 4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.509 -4.767 5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.081 -4.315 6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.955 -5.301 7.624 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.959 -4.967 6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.372 -6.910 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.717 -6.858 5.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.926 -8.700 6.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.482 -7.594 7.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.085 -7.644 7.357 1.00 0.00 H new ATOM 25 N TRP A 2 -4.109 -0.393 4.648 1.00 0.00 N ATOM 26 CA TRP A 2 -3.264 -0.035 3.510 1.00 0.00 C ATOM 27 C TRP A 2 -1.969 -0.847 3.525 1.00 0.00 C ATOM 28 O TRP A 2 -0.969 -0.420 4.102 1.00 0.00 O ATOM 29 CB TRP A 2 -2.935 1.466 3.522 1.00 0.00 C ATOM 30 CG TRP A 2 -3.898 2.299 4.316 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.259 2.309 4.208 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.571 3.239 5.348 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.798 3.199 5.106 1.00 0.00 N ATOM 34 CE2 TRP A 2 -4.781 3.781 5.817 1.00 0.00 C ATOM 35 CE3 TRP A 2 -2.371 3.673 5.919 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.826 4.736 6.831 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.417 4.621 6.924 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.637 5.143 7.371 1.00 0.00 C ATOM 0 H TRP A 2 -4.288 0.372 5.298 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.817 -0.265 2.599 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.933 1.604 3.927 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.917 1.831 2.495 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.829 1.705 3.517 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.792 3.394 5.224 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.426 3.275 5.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.766 5.140 7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.496 4.965 7.372 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.639 5.882 8.158 1.00 0.00 H new ATOM 49 N CYS A 3 -1.993 -2.016 2.890 1.00 0.00 N ATOM 50 CA CYS A 3 -0.816 -2.878 2.838 1.00 0.00 C ATOM 51 C CYS A 3 -0.138 -2.806 1.472 1.00 0.00 C ATOM 52 O CYS A 3 0.900 -2.162 1.323 1.00 0.00 O ATOM 53 CB CYS A 3 -1.193 -4.325 3.167 1.00 0.00 C ATOM 54 SG CYS A 3 -0.020 -5.158 4.286 1.00 0.00 S ATOM 0 H CYS A 3 -2.811 -2.387 2.406 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.109 -2.521 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.184 -4.338 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.260 -4.893 2.239 1.00 0.00 H new ATOM 59 N PHE A 4 -0.725 -3.464 0.474 1.00 0.00 N ATOM 60 CA PHE A 4 -0.160 -3.457 -0.871 1.00 0.00 C ATOM 61 C PHE A 4 -0.794 -2.365 -1.718 1.00 0.00 C ATOM 62 O PHE A 4 -0.138 -1.749 -2.556 1.00 0.00 O ATOM 63 CB PHE A 4 -0.338 -4.816 -1.546 1.00 0.00 C ATOM 64 CG PHE A 4 0.407 -4.949 -2.850 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.335 -3.993 -3.248 1.00 0.00 C ATOM 66 CD2 PHE A 4 0.178 -6.039 -3.676 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.016 -4.128 -4.447 1.00 0.00 C ATOM 68 CE2 PHE A 4 0.855 -6.175 -4.872 1.00 0.00 C ATOM 69 CZ PHE A 4 1.775 -5.219 -5.258 1.00 0.00 C ATOM 0 H PHE A 4 -1.585 -4.004 0.571 1.00 0.00 H new ATOM 0 HA PHE A 4 0.907 -3.253 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.001 -5.597 -0.864 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.400 -4.986 -1.726 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.527 -3.138 -2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.539 -6.791 -3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.735 -3.380 -4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.665 -7.029 -5.506 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.305 -5.325 -6.193 1.00 0.00 H new ATOM 79 N ARG A 5 -2.070 -2.118 -1.475 1.00 0.00 N ATOM 80 CA ARG A 5 -2.797 -1.080 -2.197 1.00 0.00 C ATOM 81 C ARG A 5 -2.670 0.248 -1.459 1.00 0.00 C ATOM 82 O ARG A 5 -3.581 1.072 -1.477 1.00 0.00 O ATOM 83 CB ARG A 5 -4.273 -1.460 -2.342 1.00 0.00 C ATOM 84 CG ARG A 5 -4.991 -1.638 -1.012 1.00 0.00 C ATOM 85 CD ARG A 5 -6.312 -0.883 -0.979 1.00 0.00 C ATOM 86 NE ARG A 5 -7.134 -1.158 -2.157 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.229 -0.345 -3.210 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.545 0.793 -3.251 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.011 -0.672 -4.228 1.00 0.00 N ATOM 0 H ARG A 5 -2.627 -2.621 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.366 -0.980 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.783 -0.689 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.347 -2.386 -2.912 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.173 -2.698 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.351 -1.286 -0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.864 -1.159 -0.080 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.116 0.187 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.668 -2.027 -2.174 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.940 1.053 -2.472 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.625 1.407 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.539 -1.544 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.085 -0.051 -5.034 1.00 0.00 H new ATOM 103 N VAL A 6 -1.525 0.432 -0.803 1.00 0.00 N ATOM 104 CA VAL A 6 -1.240 1.633 -0.031 1.00 0.00 C ATOM 105 C VAL A 6 -1.268 2.911 -0.872 1.00 0.00 C ATOM 106 O VAL A 6 -1.118 4.006 -0.334 1.00 0.00 O ATOM 107 CB VAL A 6 0.140 1.514 0.649 1.00 0.00 C ATOM 108 CG1 VAL A 6 1.241 1.359 -0.394 1.00 0.00 C ATOM 109 CG2 VAL A 6 0.403 2.710 1.552 1.00 0.00 C ATOM 0 H VAL A 6 -0.769 -0.252 -0.794 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.032 1.711 0.713 1.00 0.00 H new ATOM 0 HB VAL A 6 0.139 0.620 1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.206 1.277 0.105 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.060 0.460 -0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.245 2.229 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.381 2.604 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.381 3.625 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.365 2.759 2.324 1.00 0.00 H new ATOM 119 N CYS A 7 -1.449 2.782 -2.184 1.00 0.00 N ATOM 120 CA CYS A 7 -1.479 3.946 -3.063 1.00 0.00 C ATOM 121 C CYS A 7 -2.695 4.837 -2.790 1.00 0.00 C ATOM 122 O CYS A 7 -3.569 4.988 -3.645 1.00 0.00 O ATOM 123 CB CYS A 7 -1.460 3.504 -4.530 1.00 0.00 C ATOM 124 SG CYS A 7 0.112 3.844 -5.385 1.00 0.00 S ATOM 0 H CYS A 7 -1.576 1.888 -2.659 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.587 4.538 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.665 2.435 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.267 4.008 -5.061 1.00 0.00 H new ATOM 129 N TYR A 8 -2.725 5.445 -1.605 1.00 0.00 N ATOM 130 CA TYR A 8 -3.808 6.349 -1.215 1.00 0.00 C ATOM 131 C TYR A 8 -3.639 6.801 0.245 1.00 0.00 C ATOM 132 O TYR A 8 -2.911 7.759 0.508 1.00 0.00 O ATOM 133 CB TYR A 8 -5.199 5.730 -1.481 1.00 0.00 C ATOM 134 CG TYR A 8 -5.544 4.484 -0.688 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.594 3.512 -0.392 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.842 4.289 -0.229 1.00 0.00 C ATOM 137 CE1 TYR A 8 -4.930 2.388 0.340 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.183 3.168 0.502 1.00 0.00 C ATOM 139 CZ TYR A 8 -6.224 2.221 0.784 1.00 0.00 C ATOM 140 OH TYR A 8 -6.560 1.101 1.511 1.00 0.00 O ATOM 0 H TYR A 8 -2.005 5.327 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.746 7.238 -1.842 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.955 6.487 -1.274 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.269 5.490 -2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.579 3.637 -0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.598 5.028 -0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.181 1.643 0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.196 3.035 0.851 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.510 1.138 1.748 1.00 0.00 H new ATOM 150 N ARG A 9 -4.284 6.116 1.192 1.00 0.00 N ATOM 151 CA ARG A 9 -4.161 6.465 2.603 1.00 0.00 C ATOM 152 C ARG A 9 -2.716 6.301 3.053 1.00 0.00 C ATOM 153 O ARG A 9 -2.352 5.294 3.665 1.00 0.00 O ATOM 154 CB ARG A 9 -5.075 5.584 3.460 1.00 0.00 C ATOM 155 CG ARG A 9 -6.507 5.508 2.953 1.00 0.00 C ATOM 156 CD ARG A 9 -7.281 6.782 3.250 1.00 0.00 C ATOM 157 NE ARG A 9 -6.747 7.932 2.523 1.00 0.00 N ATOM 158 CZ ARG A 9 -6.901 8.118 1.214 1.00 0.00 C ATOM 159 NH1 ARG A 9 -7.570 7.233 0.485 1.00 0.00 N ATOM 160 NH2 ARG A 9 -6.385 9.191 0.631 1.00 0.00 N ATOM 0 H ARG A 9 -4.894 5.320 1.005 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.463 7.505 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.660 4.577 3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.081 5.967 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.503 5.328 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.012 4.660 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.328 6.640 2.984 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.249 6.984 4.321 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.226 8.633 3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.969 6.405 0.928 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.685 7.381 -0.518 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.870 9.875 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.503 9.333 -0.372 1.00 0.00 H new ATOM 174 N GLY A 10 -1.890 7.284 2.726 1.00 0.00 N ATOM 175 CA GLY A 10 -0.487 7.229 3.078 1.00 0.00 C ATOM 176 C GLY A 10 0.394 7.193 1.847 1.00 0.00 C ATOM 177 O GLY A 10 1.295 6.363 1.742 1.00 0.00 O ATOM 0 H GLY A 10 -2.170 8.124 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.229 8.096 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.298 6.345 3.688 1.00 0.00 H new ATOM 181 N ILE A 11 0.116 8.096 0.907 1.00 0.00 N ATOM 182 CA ILE A 11 0.872 8.181 -0.344 1.00 0.00 C ATOM 183 C ILE A 11 1.081 6.802 -0.969 1.00 0.00 C ATOM 184 O ILE A 11 0.456 5.826 -0.557 1.00 0.00 O ATOM 185 CB ILE A 11 2.238 8.882 -0.144 1.00 0.00 C ATOM 186 CG1 ILE A 11 3.201 8.015 0.689 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.039 10.249 0.499 1.00 0.00 C ATOM 188 CD1 ILE A 11 3.138 8.260 2.185 1.00 0.00 C ATOM 0 H ILE A 11 -0.633 8.784 0.989 1.00 0.00 H new ATOM 0 HA ILE A 11 0.274 8.784 -1.027 1.00 0.00 H new ATOM 0 HB ILE A 11 2.694 9.021 -1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.982 6.965 0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.220 8.196 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.007 10.732 0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.412 10.866 -0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.555 10.128 1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.849 7.607 2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.388 9.300 2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.131 8.050 2.546 1.00 0.00 H new ATOM 200 N CYS A 12 1.954 6.733 -1.969 1.00 0.00 N ATOM 201 CA CYS A 12 2.237 5.474 -2.652 1.00 0.00 C ATOM 202 C CYS A 12 3.595 4.919 -2.236 1.00 0.00 C ATOM 203 O CYS A 12 4.607 5.620 -2.290 1.00 0.00 O ATOM 204 CB CYS A 12 2.207 5.676 -4.170 1.00 0.00 C ATOM 205 SG CYS A 12 0.533 5.766 -4.883 1.00 0.00 S ATOM 0 H CYS A 12 2.478 7.533 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 12 1.467 4.757 -2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.742 6.594 -4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.747 4.857 -4.644 1.00 0.00 H new ATOM 210 N TYR A 13 3.615 3.654 -1.828 1.00 0.00 N ATOM 211 CA TYR A 13 4.853 3.004 -1.415 1.00 0.00 C ATOM 212 C TYR A 13 4.636 1.511 -1.178 1.00 0.00 C ATOM 213 O TYR A 13 5.113 0.945 -0.197 1.00 0.00 O ATOM 214 CB TYR A 13 5.426 3.691 -0.170 1.00 0.00 C ATOM 215 CG TYR A 13 4.847 3.226 1.150 1.00 0.00 C ATOM 216 CD1 TYR A 13 3.593 3.650 1.566 1.00 0.00 C ATOM 217 CD2 TYR A 13 5.568 2.384 1.985 1.00 0.00 C ATOM 218 CE1 TYR A 13 3.072 3.243 2.780 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.053 1.968 3.198 1.00 0.00 C ATOM 220 CZ TYR A 13 3.804 2.402 3.591 1.00 0.00 C ATOM 221 OH TYR A 13 3.288 1.994 4.800 1.00 0.00 O ATOM 0 H TYR A 13 2.788 3.059 -1.775 1.00 0.00 H new ATOM 0 HA TYR A 13 5.580 3.103 -2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.504 3.532 -0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.264 4.765 -0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.016 4.307 0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.549 2.048 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.095 3.582 3.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.624 1.308 3.834 1.00 0.00 H new ATOM 0 HH TYR A 13 3.930 1.404 5.247 1.00 0.00 H new ATOM 231 N ARG A 14 3.912 0.887 -2.104 1.00 0.00 N ATOM 232 CA ARG A 14 3.609 -0.544 -2.039 1.00 0.00 C ATOM 233 C ARG A 14 4.755 -1.343 -1.419 1.00 0.00 C ATOM 234 O ARG A 14 5.821 -1.486 -2.019 1.00 0.00 O ATOM 235 CB ARG A 14 3.312 -1.081 -3.439 1.00 0.00 C ATOM 236 CG ARG A 14 2.205 -0.331 -4.164 1.00 0.00 C ATOM 237 CD ARG A 14 1.943 -0.921 -5.539 1.00 0.00 C ATOM 238 NE ARG A 14 1.020 -0.104 -6.323 1.00 0.00 N ATOM 239 CZ ARG A 14 1.334 1.082 -6.839 1.00 0.00 C ATOM 240 NH1 ARG A 14 2.541 1.599 -6.647 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.439 1.753 -7.550 1.00 0.00 N ATOM 0 H ARG A 14 3.519 1.356 -2.920 1.00 0.00 H new ATOM 0 HA ARG A 14 2.733 -0.663 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.222 -1.033 -4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.036 -2.133 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.291 -0.366 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.480 0.719 -4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.886 -1.018 -6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.534 -1.925 -5.430 1.00 0.00 H new ATOM 0 HE ARG A 14 0.079 -0.464 -6.485 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.234 1.087 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.776 2.508 -7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.490 1.360 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.679 2.662 -7.946 1.00 0.00 H new ATOM 255 N ARG A 15 4.522 -1.860 -0.219 1.00 0.00 N ATOM 256 CA ARG A 15 5.528 -2.647 0.486 1.00 0.00 C ATOM 257 C ARG A 15 4.880 -3.508 1.566 1.00 0.00 C ATOM 258 O ARG A 15 5.005 -3.229 2.758 1.00 0.00 O ATOM 259 CB ARG A 15 6.581 -1.727 1.108 1.00 0.00 C ATOM 260 CG ARG A 15 7.841 -1.589 0.267 1.00 0.00 C ATOM 261 CD ARG A 15 8.508 -2.935 0.041 1.00 0.00 C ATOM 262 NE ARG A 15 8.169 -3.504 -1.262 1.00 0.00 N ATOM 263 CZ ARG A 15 8.532 -2.965 -2.423 1.00 0.00 C ATOM 264 NH1 ARG A 15 9.245 -1.845 -2.450 1.00 0.00 N ATOM 265 NH2 ARG A 15 8.182 -3.547 -3.563 1.00 0.00 N ATOM 0 H ARG A 15 3.644 -1.749 0.288 1.00 0.00 H new ATOM 0 HA ARG A 15 6.014 -3.305 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.145 -0.739 1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.851 -2.110 2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.591 -1.139 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.539 -0.914 0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.589 -2.821 0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.205 -3.626 0.828 1.00 0.00 H new ATOM 0 HE ARG A 15 7.622 -4.365 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.518 -1.393 -1.577 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.520 -1.437 -3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.635 -4.408 -3.549 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.460 -3.134 -4.453 1.00 0.00 H new ATOM 279 N CYS A 16 4.187 -4.558 1.136 1.00 0.00 N ATOM 280 CA CYS A 16 3.516 -5.465 2.061 1.00 0.00 C ATOM 281 C CYS A 16 3.839 -6.916 1.720 1.00 0.00 C ATOM 282 O CYS A 16 3.757 -7.324 0.560 1.00 0.00 O ATOM 283 CB CYS A 16 2.002 -5.235 2.021 1.00 0.00 C ATOM 284 SG CYS A 16 1.040 -6.382 3.060 1.00 0.00 S ATOM 0 H CYS A 16 4.075 -4.802 0.152 1.00 0.00 H new ATOM 0 HA CYS A 16 3.877 -5.260 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.793 -4.214 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.660 -5.324 0.990 1.00 0.00 H new ATOM 289 N ARG A 17 4.206 -7.691 2.734 1.00 0.00 N ATOM 290 CA ARG A 17 4.542 -9.097 2.538 1.00 0.00 C ATOM 291 C ARG A 17 4.724 -9.806 3.877 1.00 0.00 C ATOM 292 O ARG A 17 4.372 -11.000 3.964 1.00 0.00 O ATOM 293 CB ARG A 17 5.817 -9.224 1.701 1.00 0.00 C ATOM 294 CG ARG A 17 7.057 -8.682 2.395 1.00 0.00 C ATOM 295 CD ARG A 17 8.002 -9.801 2.806 1.00 0.00 C ATOM 296 NE ARG A 17 9.356 -9.310 3.052 1.00 0.00 N ATOM 297 CZ ARG A 17 9.734 -8.708 4.177 1.00 0.00 C ATOM 298 NH1 ARG A 17 8.864 -8.521 5.163 1.00 0.00 N ATOM 299 NH2 ARG A 17 10.985 -8.291 4.319 1.00 0.00 N ATOM 300 OXT ARG A 17 5.220 -9.161 4.824 1.00 0.00 O ATOM 0 H ARG A 17 4.279 -7.370 3.700 1.00 0.00 H new ATOM 0 HA ARG A 17 3.717 -9.572 2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.978 -10.274 1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.677 -8.694 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.576 -7.993 1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.762 -8.112 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.622 -10.284 3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.028 -10.560 2.024 1.00 0.00 H new ATOM 0 HE ARG A 17 10.053 -9.436 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.900 -8.839 5.060 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.159 -8.059 6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.658 -8.432 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.274 -7.830 5.182 1.00 0.00 H new TER 314 ARG A 17