USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 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 VAL N :NH3+ 176:sc= -0.547 (180deg=-0.592) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.266 -2.656 -5.522 1.00 0.00 N ATOM 2 CA VAL A 1 -4.505 -1.381 -5.530 1.00 0.00 C ATOM 3 C VAL A 1 -5.426 -0.187 -5.295 1.00 0.00 C ATOM 4 O VAL A 1 -5.281 0.860 -5.927 1.00 0.00 O ATOM 5 CB VAL A 1 -3.752 -1.189 -6.861 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.688 -2.262 -7.030 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.721 -1.206 -8.035 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.626 -3.443 -5.751 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.679 -2.808 -4.580 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.027 -2.611 -6.230 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.781 -1.437 -4.717 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.260 -0.216 -6.839 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.166 -2.111 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.975 -2.200 -6.208 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.159 -3.245 -7.028 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.169 -1.069 -8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.244 -2.162 -8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.445 -0.399 -7.921 1.00 0.00 H new ATOM 19 N ARG A 2 -6.369 -0.352 -4.372 1.00 0.00 N ATOM 20 CA ARG A 2 -7.315 0.707 -4.037 1.00 0.00 C ATOM 21 C ARG A 2 -6.601 1.868 -3.338 1.00 0.00 C ATOM 22 O ARG A 2 -5.536 2.302 -3.777 1.00 0.00 O ATOM 23 CB ARG A 2 -8.433 0.145 -3.154 1.00 0.00 C ATOM 24 CG ARG A 2 -7.927 -0.547 -1.897 1.00 0.00 C ATOM 25 CD ARG A 2 -9.072 -1.118 -1.074 1.00 0.00 C ATOM 26 NE ARG A 2 -8.599 -1.792 0.133 1.00 0.00 N ATOM 27 CZ ARG A 2 -7.819 -2.871 0.124 1.00 0.00 C ATOM 28 NH1 ARG A 2 -7.435 -3.411 -1.025 1.00 0.00 N ATOM 29 NH2 ARG A 2 -7.426 -3.414 1.268 1.00 0.00 N ATOM 0 H ARG A 2 -6.498 -1.213 -3.841 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.756 1.091 -4.957 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.101 0.957 -2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.023 -0.563 -3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.241 -1.348 -2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.362 0.162 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.754 -0.314 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.640 -1.822 -1.683 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.883 -1.413 1.036 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.737 -3.000 -1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.837 -4.238 -1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.721 -3.005 2.155 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.828 -4.241 1.261 1.00 0.00 H new ATOM 43 N ARG A 3 -7.178 2.361 -2.242 1.00 0.00 N ATOM 44 CA ARG A 3 -6.573 3.454 -1.491 1.00 0.00 C ATOM 45 C ARG A 3 -5.227 3.006 -0.948 1.00 0.00 C ATOM 46 O ARG A 3 -4.236 3.732 -1.023 1.00 0.00 O ATOM 47 CB ARG A 3 -7.487 3.897 -0.345 1.00 0.00 C ATOM 48 CG ARG A 3 -6.889 4.994 0.524 1.00 0.00 C ATOM 49 CD ARG A 3 -6.635 6.269 -0.266 1.00 0.00 C ATOM 50 NE ARG A 3 -5.918 7.270 0.522 1.00 0.00 N ATOM 51 CZ ARG A 3 -6.393 7.823 1.637 1.00 0.00 C ATOM 52 NH1 ARG A 3 -7.597 7.495 2.088 1.00 0.00 N ATOM 53 NH2 ARG A 3 -5.662 8.709 2.299 1.00 0.00 N ATOM 0 H ARG A 3 -8.060 2.021 -1.858 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.431 4.305 -2.157 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.431 4.249 -0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.715 3.034 0.280 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.564 5.209 1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.953 4.643 0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.059 6.032 -1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.586 6.684 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.996 7.563 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.164 6.816 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.955 7.922 2.942 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.737 8.966 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.024 9.133 3.153 1.00 0.00 H new ATOM 67 N PHE A 4 -5.204 1.785 -0.424 1.00 0.00 N ATOM 68 CA PHE A 4 -3.986 1.200 0.111 1.00 0.00 C ATOM 69 C PHE A 4 -4.201 -0.269 0.469 1.00 0.00 C ATOM 70 O PHE A 4 -5.207 -0.638 1.074 1.00 0.00 O ATOM 71 CB PHE A 4 -3.470 1.985 1.321 1.00 0.00 C ATOM 72 CG PHE A 4 -4.402 2.011 2.506 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.511 0.918 3.353 1.00 0.00 C ATOM 74 CD2 PHE A 4 -5.170 3.133 2.770 1.00 0.00 C ATOM 75 CE1 PHE A 4 -5.366 0.945 4.438 1.00 0.00 C ATOM 76 CE2 PHE A 4 -6.027 3.166 3.854 1.00 0.00 C ATOM 77 CZ PHE A 4 -6.125 2.070 4.689 1.00 0.00 C ATOM 0 H PHE A 4 -6.023 1.180 -0.360 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.225 1.256 -0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.519 1.556 1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.270 3.011 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.920 0.035 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.098 3.993 2.121 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.440 0.087 5.089 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.619 4.048 4.048 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.794 2.093 5.536 1.00 0.00 H new ATOM 87 N PRO A 5 -3.249 -1.126 0.078 1.00 0.00 N ATOM 88 CA PRO A 5 -3.312 -2.558 0.336 1.00 0.00 C ATOM 89 C PRO A 5 -2.883 -2.910 1.761 1.00 0.00 C ATOM 90 O PRO A 5 -3.662 -2.769 2.704 1.00 0.00 O ATOM 91 CB PRO A 5 -2.353 -3.147 -0.702 1.00 0.00 C ATOM 92 CG PRO A 5 -1.388 -2.055 -1.031 1.00 0.00 C ATOM 93 CD PRO A 5 -2.039 -0.745 -0.661 1.00 0.00 C ATOM 0 HA PRO A 5 -4.325 -2.951 0.254 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.835 -4.020 -0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.892 -3.474 -1.591 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.456 -2.189 -0.481 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.137 -2.072 -2.092 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.377 -0.133 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.284 -0.160 -1.548 1.00 0.00 H new ATOM 101 N TRP A 6 -1.645 -3.373 1.909 1.00 0.00 N ATOM 102 CA TRP A 6 -1.111 -3.752 3.212 1.00 0.00 C ATOM 103 C TRP A 6 0.376 -4.062 3.098 1.00 0.00 C ATOM 104 O TRP A 6 1.167 -3.734 3.983 1.00 0.00 O ATOM 105 CB TRP A 6 -1.871 -4.962 3.761 1.00 0.00 C ATOM 106 CG TRP A 6 -1.909 -6.124 2.813 1.00 0.00 C ATOM 107 CD1 TRP A 6 -2.651 -6.223 1.671 1.00 0.00 C ATOM 108 CD2 TRP A 6 -1.190 -7.358 2.934 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.431 -7.439 1.069 1.00 0.00 N ATOM 110 CE2 TRP A 6 -1.541 -8.154 1.826 1.00 0.00 C ATOM 111 CE3 TRP A 6 -0.283 -7.866 3.868 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -1.016 -9.429 1.629 1.00 0.00 C ATOM 113 CZ3 TRP A 6 0.236 -9.132 3.671 1.00 0.00 C ATOM 114 CH2 TRP A 6 -0.131 -9.901 2.560 1.00 0.00 C ATOM 0 H TRP A 6 -0.990 -3.495 1.137 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.240 -2.919 3.904 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.407 -5.280 4.695 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.892 -4.663 3.998 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.314 -5.458 1.296 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.860 -7.757 0.200 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.007 -7.280 4.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.297 -10.024 0.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.937 -9.535 4.387 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.293 -10.886 2.435 1.00 0.00 H new ATOM 125 N TRP A 7 0.739 -4.691 1.990 1.00 0.00 N ATOM 126 CA TRP A 7 2.122 -5.057 1.712 1.00 0.00 C ATOM 127 C TRP A 7 2.943 -3.845 1.278 1.00 0.00 C ATOM 128 O TRP A 7 4.107 -3.986 0.902 1.00 0.00 O ATOM 129 CB TRP A 7 2.148 -6.112 0.599 1.00 0.00 C ATOM 130 CG TRP A 7 1.327 -5.721 -0.600 1.00 0.00 C ATOM 131 CD1 TRP A 7 0.176 -6.316 -1.031 1.00 0.00 C ATOM 132 CD2 TRP A 7 1.591 -4.652 -1.524 1.00 0.00 C ATOM 133 NE1 TRP A 7 -0.300 -5.674 -2.150 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.553 -4.652 -2.473 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.598 -3.692 -1.637 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.498 -3.727 -3.516 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.542 -2.780 -2.666 1.00 0.00 C ATOM 138 CH2 TRP A 7 1.502 -2.800 -3.593 1.00 0.00 C ATOM 0 H TRP A 7 0.084 -4.963 1.257 1.00 0.00 H new ATOM 0 HA TRP A 7 2.562 -5.455 2.626 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.179 -6.279 0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.777 -7.058 0.994 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.293 -7.168 -0.561 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.150 -5.919 -2.657 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.411 -3.665 -0.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.307 -3.742 -4.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.319 -2.035 -2.757 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.488 -2.069 -4.388 1.00 0.00 H new ATOM 149 N TRP A 8 2.320 -2.665 1.285 1.00 0.00 N ATOM 150 CA TRP A 8 2.983 -1.443 0.843 1.00 0.00 C ATOM 151 C TRP A 8 4.221 -1.100 1.664 1.00 0.00 C ATOM 152 O TRP A 8 5.007 -1.978 2.021 1.00 0.00 O ATOM 153 CB TRP A 8 1.993 -0.274 0.828 1.00 0.00 C ATOM 154 CG TRP A 8 1.060 -0.240 2.000 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.192 -0.769 2.042 1.00 0.00 C ATOM 156 CD2 TRP A 8 1.275 0.383 3.274 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.765 -0.539 3.268 1.00 0.00 N ATOM 158 CE2 TRP A 8 0.114 0.169 4.041 1.00 0.00 C ATOM 159 CE3 TRP A 8 2.335 1.092 3.847 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.016 0.639 5.345 1.00 0.00 C ATOM 161 CZ3 TRP A 8 2.203 1.559 5.140 1.00 0.00 C ATOM 162 CH2 TRP A 8 1.036 1.330 5.876 1.00 0.00 C ATOM 0 H TRP A 8 1.357 -2.533 1.593 1.00 0.00 H new ATOM 0 HA TRP A 8 3.335 -1.627 -0.172 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.553 0.661 0.797 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.405 -0.323 -0.088 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.668 -1.295 1.227 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.694 -0.846 3.556 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.242 1.271 3.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.916 0.464 5.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.015 2.111 5.591 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.965 1.707 6.885 1.00 0.00 H new ATOM 173 N ALA A 9 4.411 0.191 1.913 1.00 0.00 N ATOM 174 CA ALA A 9 5.573 0.672 2.640 1.00 0.00 C ATOM 175 C ALA A 9 6.810 0.494 1.770 1.00 0.00 C ATOM 176 O ALA A 9 7.898 0.180 2.253 1.00 0.00 O ATOM 177 CB ALA A 9 5.731 -0.049 3.973 1.00 0.00 C ATOM 0 H ALA A 9 3.768 0.926 1.618 1.00 0.00 H new ATOM 0 HA ALA A 9 5.440 1.730 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.610 0.334 4.492 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.845 0.120 4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.851 -1.118 3.797 1.00 0.00 H new ATOM 183 N PHE A 10 6.612 0.699 0.471 1.00 0.00 N ATOM 184 CA PHE A 10 7.674 0.571 -0.519 1.00 0.00 C ATOM 185 C PHE A 10 7.402 1.513 -1.684 1.00 0.00 C ATOM 186 O PHE A 10 8.152 2.460 -1.924 1.00 0.00 O ATOM 187 CB PHE A 10 7.747 -0.872 -1.030 1.00 0.00 C ATOM 188 CG PHE A 10 8.843 -1.104 -2.035 1.00 0.00 C ATOM 189 CD1 PHE A 10 10.125 -0.627 -1.807 1.00 0.00 C ATOM 190 CD2 PHE A 10 8.591 -1.801 -3.206 1.00 0.00 C ATOM 191 CE1 PHE A 10 11.133 -0.840 -2.728 1.00 0.00 C ATOM 192 CE2 PHE A 10 9.596 -2.018 -4.130 1.00 0.00 C ATOM 193 CZ PHE A 10 10.868 -1.537 -3.890 1.00 0.00 C ATOM 0 H PHE A 10 5.708 0.959 0.076 1.00 0.00 H new ATOM 0 HA PHE A 10 8.625 0.831 -0.055 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.896 -1.541 -0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.791 -1.137 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.338 -0.083 -0.899 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.598 -2.179 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.127 -0.462 -2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.387 -2.563 -5.039 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.655 -1.706 -4.610 1.00 0.00 H new ATOM 203 N LEU A 11 6.305 1.255 -2.385 1.00 0.00 N ATOM 204 CA LEU A 11 5.898 2.084 -3.509 1.00 0.00 C ATOM 205 C LEU A 11 4.840 3.084 -3.055 1.00 0.00 C ATOM 206 O LEU A 11 4.754 4.199 -3.570 1.00 0.00 O ATOM 207 CB LEU A 11 5.385 1.213 -4.666 1.00 0.00 C ATOM 208 CG LEU A 11 4.304 0.184 -4.310 1.00 0.00 C ATOM 209 CD1 LEU A 11 2.950 0.852 -4.125 1.00 0.00 C ATOM 210 CD2 LEU A 11 4.225 -0.890 -5.384 1.00 0.00 C ATOM 0 H LEU A 11 5.679 0.473 -2.192 1.00 0.00 H new ATOM 0 HA LEU A 11 6.761 2.639 -3.875 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.991 1.870 -5.441 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.234 0.683 -5.099 1.00 0.00 H new ATOM 0 HG LEU A 11 4.579 -0.283 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.204 0.098 -3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.012 1.584 -3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.662 1.353 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.454 -1.614 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.978 -0.430 -6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.187 -1.397 -5.463 1.00 0.00 H new ATOM 222 N ARG A 12 4.043 2.666 -2.076 1.00 0.00 N ATOM 223 CA ARG A 12 2.985 3.503 -1.523 1.00 0.00 C ATOM 224 C ARG A 12 3.559 4.574 -0.595 1.00 0.00 C ATOM 225 O ARG A 12 3.389 5.770 -0.836 1.00 0.00 O ATOM 226 CB ARG A 12 1.973 2.620 -0.784 1.00 0.00 C ATOM 227 CG ARG A 12 1.096 3.360 0.205 1.00 0.00 C ATOM 228 CD ARG A 12 -0.208 2.623 0.456 1.00 0.00 C ATOM 229 NE ARG A 12 -0.938 2.364 -0.784 1.00 0.00 N ATOM 230 CZ ARG A 12 -1.418 3.320 -1.576 1.00 0.00 C ATOM 231 NH1 ARG A 12 -1.265 4.597 -1.253 1.00 0.00 N ATOM 232 NH2 ARG A 12 -2.056 2.997 -2.693 1.00 0.00 N ATOM 0 H ARG A 12 4.112 1.743 -1.646 1.00 0.00 H new ATOM 0 HA ARG A 12 2.478 4.020 -2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.335 2.128 -1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.513 1.835 -0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.632 3.483 1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.883 4.360 -0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.000 1.678 0.958 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.833 3.211 1.129 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.088 1.393 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.777 4.851 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.635 5.325 -1.864 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.179 2.016 -2.945 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.424 3.729 -3.300 1.00 0.00 H new ATOM 246 N ARG A 13 4.249 4.141 0.456 1.00 0.00 N ATOM 247 CA ARG A 13 4.858 5.067 1.407 1.00 0.00 C ATOM 248 C ARG A 13 6.219 5.544 0.910 1.00 0.00 C ATOM 249 O ARG A 13 6.527 6.740 1.098 1.00 0.00 O ATOM 250 CB ARG A 13 5.001 4.407 2.781 1.00 0.00 C ATOM 251 CG ARG A 13 3.885 4.751 3.764 1.00 0.00 C ATOM 252 CD ARG A 13 2.501 4.471 3.193 1.00 0.00 C ATOM 253 NE ARG A 13 2.081 5.490 2.232 1.00 0.00 N ATOM 254 CZ ARG A 13 1.867 6.765 2.549 1.00 0.00 C ATOM 255 NH1 ARG A 13 2.029 7.180 3.799 1.00 0.00 N ATOM 256 NH2 ARG A 13 1.488 7.625 1.614 1.00 0.00 N ATOM 0 H ARG A 13 4.401 3.156 0.671 1.00 0.00 H new ATOM 0 HA ARG A 13 4.203 5.934 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.033 3.325 2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.956 4.703 3.216 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.021 4.175 4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.956 5.804 4.036 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.501 3.495 2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.778 4.422 4.007 1.00 0.00 H new ATOM 0 HE ARG A 13 1.944 5.207 1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.319 6.521 4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.864 8.158 4.037 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.361 7.310 0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.324 8.602 1.856 1.00 0.00 H new HETATM 270 N NH2 A 14 6.706 5.052 -0.223 1.00 0.00 N TER 273 NH2 A 14