USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ -141:sc= 0.0669 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -114:sc= 0.134 (180deg=-1.5!) 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 -7.239 -3.325 10.474 1.00 0.00 N ATOM 2 CA LYS A 1 -6.693 -4.532 9.801 1.00 0.00 C ATOM 3 C LYS A 1 -5.184 -4.639 10.004 1.00 0.00 C ATOM 4 O LYS A 1 -4.605 -3.923 10.822 1.00 0.00 O ATOM 5 CB LYS A 1 -7.021 -4.447 8.309 1.00 0.00 C ATOM 6 CG LYS A 1 -7.366 -5.792 7.685 1.00 0.00 C ATOM 7 CD LYS A 1 -6.747 -5.942 6.303 1.00 0.00 C ATOM 8 CE LYS A 1 -6.070 -7.293 6.140 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.602 -7.208 6.375 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.158 -3.553 10.904 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.579 -3.012 11.214 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.362 -2.564 9.776 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.147 -5.423 10.236 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.859 -3.764 8.168 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.169 -4.019 7.782 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.013 -6.595 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.449 -5.893 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.519 -5.827 5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.019 -5.147 6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.509 -8.006 6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.256 -7.674 5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.096 -7.409 5.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.358 -6.252 6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.325 -7.903 7.097 1.00 0.00 H new ATOM 25 N TRP A 2 -4.554 -5.535 9.254 1.00 0.00 N ATOM 26 CA TRP A 2 -3.113 -5.734 9.352 1.00 0.00 C ATOM 27 C TRP A 2 -2.389 -5.042 8.200 1.00 0.00 C ATOM 28 O TRP A 2 -2.369 -5.542 7.076 1.00 0.00 O ATOM 29 CB TRP A 2 -2.781 -7.227 9.361 1.00 0.00 C ATOM 30 CG TRP A 2 -1.964 -7.648 10.545 1.00 0.00 C ATOM 31 CD1 TRP A 2 -2.238 -7.401 11.859 1.00 0.00 C ATOM 32 CD2 TRP A 2 -0.736 -8.387 10.524 1.00 0.00 C ATOM 33 NE1 TRP A 2 -1.259 -7.942 12.657 1.00 0.00 N ATOM 34 CE2 TRP A 2 -0.327 -8.553 11.860 1.00 0.00 C ATOM 35 CE3 TRP A 2 0.053 -8.928 9.505 1.00 0.00 C ATOM 36 CZ2 TRP A 2 0.839 -9.235 12.203 1.00 0.00 C ATOM 37 CZ3 TRP A 2 1.209 -9.604 9.846 1.00 0.00 C ATOM 38 CH2 TRP A 2 1.592 -9.754 11.185 1.00 0.00 C ATOM 0 H TRP A 2 -5.018 -6.135 8.572 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.772 -5.291 10.288 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.709 -7.798 9.348 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.240 -7.477 8.448 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.100 -6.859 12.219 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.231 -7.896 13.676 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.236 -8.820 8.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.137 -9.350 13.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.828 -10.024 9.067 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.500 -10.290 11.419 1.00 0.00 H new ATOM 49 N CYS A 3 -1.792 -3.890 8.496 1.00 0.00 N ATOM 50 CA CYS A 3 -1.061 -3.114 7.495 1.00 0.00 C ATOM 51 C CYS A 3 -1.979 -2.680 6.360 1.00 0.00 C ATOM 52 O CYS A 3 -2.422 -1.532 6.309 1.00 0.00 O ATOM 53 CB CYS A 3 0.134 -3.907 6.941 1.00 0.00 C ATOM 54 SG CYS A 3 0.708 -5.278 8.001 1.00 0.00 S ATOM 0 H CYS A 3 -1.800 -3.471 9.426 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.679 -2.221 7.989 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.138 -4.311 5.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.964 -3.219 6.781 1.00 0.00 H new ATOM 59 N PHE A 4 -2.262 -3.604 5.456 1.00 0.00 N ATOM 60 CA PHE A 4 -3.129 -3.329 4.316 1.00 0.00 C ATOM 61 C PHE A 4 -2.543 -2.226 3.437 1.00 0.00 C ATOM 62 O PHE A 4 -2.342 -1.100 3.891 1.00 0.00 O ATOM 63 CB PHE A 4 -4.525 -2.922 4.797 1.00 0.00 C ATOM 64 CG PHE A 4 -5.642 -3.384 3.901 1.00 0.00 C ATOM 65 CD1 PHE A 4 -5.430 -3.590 2.546 1.00 0.00 C ATOM 66 CD2 PHE A 4 -6.908 -3.613 4.418 1.00 0.00 C ATOM 67 CE1 PHE A 4 -6.457 -4.014 1.726 1.00 0.00 C ATOM 68 CE2 PHE A 4 -7.940 -4.036 3.601 1.00 0.00 C ATOM 69 CZ PHE A 4 -7.714 -4.236 2.253 1.00 0.00 C ATOM 0 H PHE A 4 -1.902 -4.558 5.488 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.205 -4.240 3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.685 -3.325 5.797 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.566 -1.836 4.881 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.450 -3.417 2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.090 -3.459 5.471 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.277 -4.172 0.673 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.922 -4.210 4.016 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.519 -4.565 1.612 1.00 0.00 H new ATOM 79 N ARG A 5 -2.274 -2.555 2.178 1.00 0.00 N ATOM 80 CA ARG A 5 -1.716 -1.585 1.242 1.00 0.00 C ATOM 81 C ARG A 5 -2.643 -0.382 1.101 1.00 0.00 C ATOM 82 O ARG A 5 -3.683 -0.463 0.448 1.00 0.00 O ATOM 83 CB ARG A 5 -1.486 -2.236 -0.126 1.00 0.00 C ATOM 84 CG ARG A 5 -0.952 -1.274 -1.177 1.00 0.00 C ATOM 85 CD ARG A 5 -1.863 -1.213 -2.393 1.00 0.00 C ATOM 86 NE ARG A 5 -1.802 -2.440 -3.183 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.706 -2.777 -4.099 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.740 -1.983 -4.344 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.576 -3.913 -4.771 1.00 0.00 N ATOM 0 H ARG A 5 -2.432 -3.482 1.783 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.758 -1.242 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.784 -3.062 -0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.425 -2.662 -0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.855 -0.278 -0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.046 -1.587 -1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.889 -1.041 -2.069 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.579 -0.365 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.021 -3.076 -3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.845 -1.109 -3.829 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.430 -2.247 -5.047 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.783 -4.528 -4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.269 -4.172 -5.473 1.00 0.00 H new ATOM 103 N VAL A 6 -2.262 0.729 1.721 1.00 0.00 N ATOM 104 CA VAL A 6 -3.069 1.942 1.665 1.00 0.00 C ATOM 105 C VAL A 6 -2.209 3.193 1.812 1.00 0.00 C ATOM 106 O VAL A 6 -1.085 3.136 2.315 1.00 0.00 O ATOM 107 CB VAL A 6 -4.148 1.942 2.766 1.00 0.00 C ATOM 108 CG1 VAL A 6 -5.093 3.121 2.594 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.917 0.628 2.760 1.00 0.00 C ATOM 0 H VAL A 6 -1.404 0.815 2.266 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.550 1.956 0.687 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.653 2.044 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.846 3.101 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.529 4.052 2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.582 3.056 1.622 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.674 0.646 3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.400 0.493 1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.228 -0.197 2.940 1.00 0.00 H new ATOM 119 N CYS A 7 -2.750 4.324 1.371 1.00 0.00 N ATOM 120 CA CYS A 7 -2.042 5.593 1.453 1.00 0.00 C ATOM 121 C CYS A 7 -2.879 6.630 2.189 1.00 0.00 C ATOM 122 O CYS A 7 -4.058 6.821 1.887 1.00 0.00 O ATOM 123 CB CYS A 7 -1.695 6.104 0.053 1.00 0.00 C ATOM 124 SG CYS A 7 -0.846 7.718 0.041 1.00 0.00 S ATOM 0 H CYS A 7 -3.678 4.386 0.953 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.119 5.430 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.062 5.369 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.612 6.183 -0.531 1.00 0.00 H new ATOM 129 N TYR A 8 -2.264 7.300 3.156 1.00 0.00 N ATOM 130 CA TYR A 8 -2.953 8.320 3.932 1.00 0.00 C ATOM 131 C TYR A 8 -2.354 9.697 3.674 1.00 0.00 C ATOM 132 O TYR A 8 -1.421 9.841 2.883 1.00 0.00 O ATOM 133 CB TYR A 8 -2.891 7.986 5.424 1.00 0.00 C ATOM 134 CG TYR A 8 -3.923 6.968 5.855 1.00 0.00 C ATOM 135 CD1 TYR A 8 -5.271 7.301 5.913 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.550 5.676 6.201 1.00 0.00 C ATOM 137 CE1 TYR A 8 -6.218 6.374 6.304 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.492 4.743 6.592 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.823 5.097 6.643 1.00 0.00 C ATOM 140 OH TYR A 8 -6.763 4.170 7.032 1.00 0.00 O ATOM 0 H TYR A 8 -1.290 7.154 3.420 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.997 8.338 3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.897 7.608 5.663 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.031 8.901 6.000 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.583 8.300 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.508 5.396 6.164 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.262 6.648 6.344 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.186 3.741 6.856 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.320 3.320 7.235 1.00 0.00 H new ATOM 150 N ARG A 9 -2.896 10.706 4.345 1.00 0.00 N ATOM 151 CA ARG A 9 -2.422 12.078 4.187 1.00 0.00 C ATOM 152 C ARG A 9 -0.958 12.227 4.606 1.00 0.00 C ATOM 153 O ARG A 9 -0.345 13.266 4.360 1.00 0.00 O ATOM 154 CB ARG A 9 -3.298 13.034 5.004 1.00 0.00 C ATOM 155 CG ARG A 9 -4.221 13.889 4.153 1.00 0.00 C ATOM 156 CD ARG A 9 -5.433 13.102 3.677 1.00 0.00 C ATOM 157 NE ARG A 9 -6.423 12.922 4.737 1.00 0.00 N ATOM 158 CZ ARG A 9 -7.151 13.911 5.250 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.995 15.156 4.815 1.00 0.00 N ATOM 160 NH2 ARG A 9 -8.036 13.656 6.204 1.00 0.00 N ATOM 0 H ARG A 9 -3.666 10.601 5.006 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.492 12.331 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.898 12.454 5.706 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.656 13.686 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.551 14.753 4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.673 14.271 3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.893 13.620 2.836 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.111 12.126 3.313 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.565 11.982 5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.314 15.359 4.083 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.556 15.909 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.159 12.702 6.544 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.594 14.414 6.598 1.00 0.00 H new ATOM 174 N GLY A 10 -0.401 11.199 5.246 1.00 0.00 N ATOM 175 CA GLY A 10 0.980 11.269 5.681 1.00 0.00 C ATOM 176 C GLY A 10 1.945 10.633 4.700 1.00 0.00 C ATOM 177 O GLY A 10 3.067 11.110 4.536 1.00 0.00 O ATOM 0 H GLY A 10 -0.880 10.326 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.256 12.313 5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.076 10.775 6.648 1.00 0.00 H new ATOM 181 N ILE A 11 1.514 9.551 4.050 1.00 0.00 N ATOM 182 CA ILE A 11 2.354 8.845 3.089 1.00 0.00 C ATOM 183 C ILE A 11 1.694 7.543 2.634 1.00 0.00 C ATOM 184 O ILE A 11 0.801 7.023 3.304 1.00 0.00 O ATOM 185 CB ILE A 11 3.736 8.521 3.704 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.663 7.899 2.659 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.575 7.598 4.902 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.845 8.765 1.432 1.00 0.00 C ATOM 0 H ILE A 11 0.586 9.146 4.174 1.00 0.00 H new ATOM 0 HA ILE A 11 2.484 9.500 2.227 1.00 0.00 H new ATOM 0 HB ILE A 11 4.191 9.452 4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.637 7.713 3.112 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.262 6.932 2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.555 7.378 5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.955 8.084 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.100 6.670 4.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.514 8.266 0.730 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.878 8.930 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.275 9.723 1.724 1.00 0.00 H new ATOM 200 N CYS A 12 2.149 7.008 1.502 1.00 0.00 N ATOM 201 CA CYS A 12 1.619 5.759 0.971 1.00 0.00 C ATOM 202 C CYS A 12 2.554 4.617 1.336 1.00 0.00 C ATOM 203 O CYS A 12 3.636 4.488 0.765 1.00 0.00 O ATOM 204 CB CYS A 12 1.465 5.840 -0.549 1.00 0.00 C ATOM 205 SG CYS A 12 0.767 7.413 -1.151 1.00 0.00 S ATOM 0 H CYS A 12 2.887 7.425 0.935 1.00 0.00 H new ATOM 0 HA CYS A 12 0.636 5.581 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.441 5.690 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.826 5.022 -0.882 1.00 0.00 H new ATOM 210 N TYR A 13 2.148 3.800 2.298 1.00 0.00 N ATOM 211 CA TYR A 13 2.984 2.690 2.734 1.00 0.00 C ATOM 212 C TYR A 13 2.195 1.387 2.833 1.00 0.00 C ATOM 213 O TYR A 13 0.973 1.368 2.674 1.00 0.00 O ATOM 214 CB TYR A 13 3.622 3.013 4.087 1.00 0.00 C ATOM 215 CG TYR A 13 5.072 3.435 3.993 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.451 4.513 3.203 1.00 0.00 C ATOM 217 CD2 TYR A 13 6.059 2.758 4.697 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.773 4.904 3.117 1.00 0.00 C ATOM 219 CE2 TYR A 13 7.385 3.142 4.616 1.00 0.00 C ATOM 220 CZ TYR A 13 7.735 4.216 3.824 1.00 0.00 C ATOM 221 OH TYR A 13 9.054 4.602 3.741 1.00 0.00 O ATOM 0 H TYR A 13 1.256 3.883 2.786 1.00 0.00 H new ATOM 0 HA TYR A 13 3.762 2.552 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.052 3.809 4.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.549 2.137 4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.700 5.054 2.647 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.787 1.918 5.318 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.051 5.745 2.499 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.141 2.605 5.169 1.00 0.00 H new ATOM 0 HH TYR A 13 9.603 4.014 4.301 1.00 0.00 H new ATOM 231 N ARG A 14 2.912 0.303 3.108 1.00 0.00 N ATOM 232 CA ARG A 14 2.305 -1.013 3.244 1.00 0.00 C ATOM 233 C ARG A 14 3.285 -1.981 3.912 1.00 0.00 C ATOM 234 O ARG A 14 3.299 -2.108 5.136 1.00 0.00 O ATOM 235 CB ARG A 14 1.869 -1.543 1.874 1.00 0.00 C ATOM 236 CG ARG A 14 1.342 -2.971 1.912 1.00 0.00 C ATOM 237 CD ARG A 14 2.099 -3.872 0.949 1.00 0.00 C ATOM 238 NE ARG A 14 2.326 -5.203 1.510 1.00 0.00 N ATOM 239 CZ ARG A 14 1.353 -6.069 1.779 1.00 0.00 C ATOM 240 NH1 ARG A 14 0.085 -5.749 1.544 1.00 0.00 N ATOM 241 NH2 ARG A 14 1.645 -7.259 2.285 1.00 0.00 N ATOM 0 H ARG A 14 3.923 0.312 3.242 1.00 0.00 H new ATOM 0 HA ARG A 14 1.420 -0.928 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.095 -0.890 1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.716 -1.495 1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.429 -3.365 2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.282 -2.975 1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.538 -3.961 0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.057 -3.415 0.701 1.00 0.00 H new ATOM 0 HE ARG A 14 3.287 -5.484 1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.147 -4.835 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.657 -6.417 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.616 -7.511 2.468 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.898 -7.923 2.491 1.00 0.00 H new ATOM 255 N ARG A 15 4.112 -2.649 3.101 1.00 0.00 N ATOM 256 CA ARG A 15 5.110 -3.597 3.603 1.00 0.00 C ATOM 257 C ARG A 15 4.601 -4.370 4.821 1.00 0.00 C ATOM 258 O ARG A 15 5.124 -4.224 5.926 1.00 0.00 O ATOM 259 CB ARG A 15 6.408 -2.856 3.946 1.00 0.00 C ATOM 260 CG ARG A 15 7.638 -3.413 3.244 1.00 0.00 C ATOM 261 CD ARG A 15 7.423 -3.544 1.742 1.00 0.00 C ATOM 262 NE ARG A 15 6.654 -2.428 1.194 1.00 0.00 N ATOM 263 CZ ARG A 15 7.167 -1.229 0.932 1.00 0.00 C ATOM 264 NH1 ARG A 15 8.450 -0.983 1.173 1.00 0.00 N ATOM 265 NH2 ARG A 15 6.397 -0.272 0.432 1.00 0.00 N ATOM 0 H ARG A 15 4.108 -2.549 2.086 1.00 0.00 H new ATOM 0 HA ARG A 15 5.305 -4.324 2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.296 -1.804 3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.566 -2.899 5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.491 -2.761 3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.884 -4.389 3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.390 -3.597 1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.904 -4.479 1.531 1.00 0.00 H new ATOM 0 HE ARG A 15 5.664 -2.578 1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.046 -1.715 1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.840 -0.062 0.971 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.411 -0.455 0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.791 0.647 0.231 1.00 0.00 H new ATOM 279 N CYS A 16 3.576 -5.190 4.613 1.00 0.00 N ATOM 280 CA CYS A 16 3.003 -5.978 5.697 1.00 0.00 C ATOM 281 C CYS A 16 3.868 -7.193 6.009 1.00 0.00 C ATOM 282 O CYS A 16 3.996 -8.105 5.192 1.00 0.00 O ATOM 283 CB CYS A 16 1.586 -6.429 5.342 1.00 0.00 C ATOM 284 SG CYS A 16 0.580 -6.898 6.787 1.00 0.00 S ATOM 0 H CYS A 16 3.127 -5.326 3.707 1.00 0.00 H new ATOM 0 HA CYS A 16 2.964 -5.344 6.583 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.082 -5.625 4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.645 -7.278 4.661 1.00 0.00 H new ATOM 289 N ARG A 17 4.461 -7.199 7.200 1.00 0.00 N ATOM 290 CA ARG A 17 5.314 -8.304 7.625 1.00 0.00 C ATOM 291 C ARG A 17 5.892 -8.041 9.011 1.00 0.00 C ATOM 292 O ARG A 17 6.288 -9.018 9.681 1.00 0.00 O ATOM 293 CB ARG A 17 6.447 -8.523 6.621 1.00 0.00 C ATOM 294 CG ARG A 17 7.094 -7.233 6.141 1.00 0.00 C ATOM 295 CD ARG A 17 6.897 -7.028 4.646 1.00 0.00 C ATOM 296 NE ARG A 17 7.207 -8.235 3.883 1.00 0.00 N ATOM 297 CZ ARG A 17 6.807 -8.443 2.630 1.00 0.00 C ATOM 298 NH1 ARG A 17 6.084 -7.527 1.996 1.00 0.00 N ATOM 299 NH2 ARG A 17 7.132 -9.569 2.009 1.00 0.00 N ATOM 300 OXT ARG A 17 5.945 -6.860 9.417 1.00 0.00 O ATOM 0 H ARG A 17 4.366 -6.451 7.887 1.00 0.00 H new ATOM 0 HA ARG A 17 4.701 -9.204 7.669 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.209 -9.154 7.078 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.058 -9.067 5.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.669 -6.389 6.683 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.160 -7.254 6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.866 -6.732 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.532 -6.210 4.305 1.00 0.00 H new ATOM 0 HE ARG A 17 7.762 -8.961 4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.832 -6.659 2.469 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.780 -7.692 1.036 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.688 -10.275 2.491 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.826 -9.729 1.049 1.00 0.00 H new TER 314 ARG A 17