USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 134 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+ 170:sc= -0.0244 (180deg=-0.148) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.272 -4.661 0.793 1.00 0.00 N ATOM 2 CA VAL A 1 -6.207 -3.710 0.383 1.00 0.00 C ATOM 3 C VAL A 1 -6.729 -2.725 -0.668 1.00 0.00 C ATOM 4 O VAL A 1 -6.099 -2.495 -1.700 1.00 0.00 O ATOM 5 CB VAL A 1 -4.970 -4.463 -0.160 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.319 -5.257 -1.411 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.817 -3.502 -0.423 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.857 -5.418 1.372 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.993 -4.157 1.347 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.713 -5.075 -0.053 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.907 -3.147 1.267 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.647 -5.170 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.431 -5.777 -1.772 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.095 -5.985 -1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.681 -4.578 -2.183 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.960 -4.057 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.124 -2.758 -1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.541 -3.002 0.505 1.00 0.00 H new ATOM 19 N ARG A 2 -7.892 -2.142 -0.392 1.00 0.00 N ATOM 20 CA ARG A 2 -8.498 -1.181 -1.307 1.00 0.00 C ATOM 21 C ARG A 2 -7.608 0.047 -1.467 1.00 0.00 C ATOM 22 O ARG A 2 -7.205 0.394 -2.578 1.00 0.00 O ATOM 23 CB ARG A 2 -9.880 -0.763 -0.798 1.00 0.00 C ATOM 24 CG ARG A 2 -10.900 -1.893 -0.778 1.00 0.00 C ATOM 25 CD ARG A 2 -11.356 -2.275 -2.181 1.00 0.00 C ATOM 26 NE ARG A 2 -10.270 -2.820 -2.993 1.00 0.00 N ATOM 27 CZ ARG A 2 -10.408 -3.169 -4.269 1.00 0.00 C ATOM 28 NH1 ARG A 2 -11.581 -3.037 -4.873 1.00 0.00 N ATOM 29 NH2 ARG A 2 -9.371 -3.651 -4.941 1.00 0.00 N ATOM 0 H ARG A 2 -8.432 -2.318 0.455 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.608 -1.659 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.778 -0.361 0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.259 0.043 -1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.466 -2.765 -0.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.764 -1.591 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.158 -3.010 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.771 -1.397 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.356 -2.939 -2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.381 -2.667 -4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.684 -3.305 -5.852 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.467 -3.754 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.477 -3.919 -5.920 1.00 0.00 H new ATOM 43 N ARG A 3 -7.297 0.695 -0.349 1.00 0.00 N ATOM 44 CA ARG A 3 -6.446 1.879 -0.365 1.00 0.00 C ATOM 45 C ARG A 3 -4.975 1.487 -0.256 1.00 0.00 C ATOM 46 O ARG A 3 -4.121 2.048 -0.934 1.00 0.00 O ATOM 47 CB ARG A 3 -6.823 2.854 0.761 1.00 0.00 C ATOM 48 CG ARG A 3 -6.525 2.353 2.170 1.00 0.00 C ATOM 49 CD ARG A 3 -7.410 1.180 2.562 1.00 0.00 C ATOM 50 NE ARG A 3 -8.830 1.516 2.493 1.00 0.00 N ATOM 51 CZ ARG A 3 -9.805 0.647 2.743 1.00 0.00 C ATOM 52 NH1 ARG A 3 -9.514 -0.604 3.075 1.00 0.00 N ATOM 53 NH2 ARG A 3 -11.072 1.028 2.661 1.00 0.00 N ATOM 0 H ARG A 3 -7.621 0.420 0.578 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.603 2.386 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.290 3.791 0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.887 3.077 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.479 2.054 2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.668 3.167 2.881 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.205 0.336 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.162 0.862 3.575 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.088 2.470 2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.540 -0.901 3.139 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.264 -1.268 3.266 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.300 1.989 2.406 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.819 0.360 2.853 1.00 0.00 H new ATOM 67 N PHE A 4 -4.687 0.516 0.597 1.00 0.00 N ATOM 68 CA PHE A 4 -3.319 0.046 0.792 1.00 0.00 C ATOM 69 C PHE A 4 -2.654 -0.274 -0.532 1.00 0.00 C ATOM 70 O PHE A 4 -1.436 -0.237 -0.661 1.00 0.00 O ATOM 71 CB PHE A 4 -3.317 -1.185 1.692 1.00 0.00 C ATOM 72 CG PHE A 4 -3.751 -0.890 3.097 1.00 0.00 C ATOM 73 CD1 PHE A 4 -3.947 0.417 3.511 1.00 0.00 C ATOM 74 CD2 PHE A 4 -3.988 -1.914 3.994 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.366 0.700 4.789 1.00 0.00 C ATOM 76 CE2 PHE A 4 -4.406 -1.641 5.280 1.00 0.00 C ATOM 77 CZ PHE A 4 -4.597 -0.331 5.681 1.00 0.00 C ATOM 0 H PHE A 4 -5.382 0.035 1.168 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.750 0.843 1.269 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.977 -1.940 1.266 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.314 -1.612 1.710 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.768 1.226 2.819 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.844 -2.939 3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.514 1.725 5.096 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.584 -2.450 5.973 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.925 -0.114 6.687 1.00 0.00 H new ATOM 87 N ALA A 5 -3.463 -0.599 -1.512 1.00 0.00 N ATOM 88 CA ALA A 5 -2.961 -0.940 -2.823 1.00 0.00 C ATOM 89 C ALA A 5 -2.077 0.160 -3.414 1.00 0.00 C ATOM 90 O ALA A 5 -1.060 -0.132 -4.045 1.00 0.00 O ATOM 91 CB ALA A 5 -4.129 -1.246 -3.737 1.00 0.00 C ATOM 0 H ALA A 5 -4.479 -0.635 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.327 -1.822 -2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.757 -1.504 -4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.697 -2.084 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.774 -0.370 -3.808 1.00 0.00 H new ATOM 97 N TRP A 6 -2.467 1.422 -3.232 1.00 0.00 N ATOM 98 CA TRP A 6 -1.694 2.536 -3.781 1.00 0.00 C ATOM 99 C TRP A 6 -0.580 3.014 -2.846 1.00 0.00 C ATOM 100 O TRP A 6 -0.048 4.106 -3.046 1.00 0.00 O ATOM 101 CB TRP A 6 -2.610 3.715 -4.136 1.00 0.00 C ATOM 102 CG TRP A 6 -3.513 4.116 -3.021 1.00 0.00 C ATOM 103 CD1 TRP A 6 -4.841 3.859 -2.936 1.00 0.00 C ATOM 104 CD2 TRP A 6 -3.158 4.821 -1.823 1.00 0.00 C ATOM 105 NE1 TRP A 6 -5.339 4.357 -1.764 1.00 0.00 N ATOM 106 CE2 TRP A 6 -4.324 4.952 -1.056 1.00 0.00 C ATOM 107 CE3 TRP A 6 -1.969 5.348 -1.324 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -4.331 5.586 0.192 1.00 0.00 C ATOM 109 CZ3 TRP A 6 -1.966 5.961 -0.082 1.00 0.00 C ATOM 110 CH2 TRP A 6 -3.135 6.071 0.664 1.00 0.00 C ATOM 0 H TRP A 6 -3.303 1.696 -2.715 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.218 2.154 -4.684 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.997 4.569 -4.423 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.212 3.449 -5.005 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.420 3.338 -3.684 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.312 4.296 -1.463 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.058 5.279 -1.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.242 5.690 0.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.043 6.359 0.313 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.102 6.547 1.633 1.00 0.00 H new ATOM 121 N TRP A 7 -0.216 2.227 -1.825 1.00 0.00 N ATOM 122 CA TRP A 7 0.835 2.674 -0.905 1.00 0.00 C ATOM 123 C TRP A 7 1.360 1.600 0.023 1.00 0.00 C ATOM 124 O TRP A 7 2.557 1.533 0.273 1.00 0.00 O ATOM 125 CB TRP A 7 0.319 3.806 -0.076 1.00 0.00 C ATOM 126 CG TRP A 7 -0.639 3.345 0.943 1.00 0.00 C ATOM 127 CD1 TRP A 7 -1.957 3.037 0.797 1.00 0.00 C ATOM 128 CD2 TRP A 7 -0.315 3.121 2.275 1.00 0.00 C ATOM 129 NE1 TRP A 7 -2.476 2.667 2.003 1.00 0.00 N ATOM 130 CE2 TRP A 7 -1.473 2.700 2.925 1.00 0.00 C ATOM 131 CE3 TRP A 7 0.860 3.247 2.977 1.00 0.00 C ATOM 132 CZ2 TRP A 7 -1.486 2.402 4.260 1.00 0.00 C ATOM 133 CZ3 TRP A 7 0.859 2.951 4.296 1.00 0.00 C ATOM 134 CH2 TRP A 7 -0.309 2.527 4.943 1.00 0.00 C ATOM 0 H TRP A 7 -0.617 1.312 -1.620 1.00 0.00 H new ATOM 0 HA TRP A 7 1.671 2.975 -1.537 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.154 4.310 0.411 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.163 4.540 -0.722 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.507 3.079 -0.131 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.447 2.410 2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.764 3.575 2.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.391 2.081 4.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.775 3.043 4.861 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.279 2.295 5.997 1.00 0.00 H new ATOM 145 N TRP A 8 0.495 0.773 0.561 1.00 0.00 N ATOM 146 CA TRP A 8 0.963 -0.265 1.445 1.00 0.00 C ATOM 147 C TRP A 8 2.063 -1.000 0.706 1.00 0.00 C ATOM 148 O TRP A 8 3.014 -1.514 1.292 1.00 0.00 O ATOM 149 CB TRP A 8 -0.172 -1.195 1.811 1.00 0.00 C ATOM 150 CG TRP A 8 -0.073 -2.531 1.169 1.00 0.00 C ATOM 151 CD1 TRP A 8 -0.665 -2.938 0.015 1.00 0.00 C ATOM 152 CD2 TRP A 8 0.670 -3.632 1.659 1.00 0.00 C ATOM 153 NE1 TRP A 8 -0.350 -4.253 -0.232 1.00 0.00 N ATOM 154 CE2 TRP A 8 0.473 -4.700 0.769 1.00 0.00 C ATOM 155 CE3 TRP A 8 1.480 -3.809 2.775 1.00 0.00 C ATOM 156 CZ2 TRP A 8 1.060 -5.943 0.967 1.00 0.00 C ATOM 157 CZ3 TRP A 8 2.067 -5.044 2.974 1.00 0.00 C ATOM 158 CH2 TRP A 8 1.850 -6.098 2.072 1.00 0.00 C ATOM 0 H TRP A 8 -0.513 0.797 0.407 1.00 0.00 H new ATOM 0 HA TRP A 8 1.343 0.148 2.379 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.193 -1.321 2.893 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.117 -0.732 1.526 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.289 -2.321 -0.614 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.674 -4.804 -1.027 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.647 -3.000 3.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.899 -6.756 0.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.701 -5.201 3.834 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.318 -7.054 2.255 1.00 0.00 H new ATOM 169 N ALA A 9 1.927 -0.984 -0.614 1.00 0.00 N ATOM 170 CA ALA A 9 2.904 -1.576 -1.488 1.00 0.00 C ATOM 171 C ALA A 9 4.098 -0.623 -1.574 1.00 0.00 C ATOM 172 O ALA A 9 5.258 -1.034 -1.577 1.00 0.00 O ATOM 173 CB ALA A 9 2.298 -1.829 -2.857 1.00 0.00 C ATOM 0 H ALA A 9 1.135 -0.559 -1.097 1.00 0.00 H new ATOM 0 HA ALA A 9 3.235 -2.539 -1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.047 -2.277 -3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.450 -2.506 -2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.961 -0.885 -3.286 1.00 0.00 H new ATOM 179 N PHE A 10 3.762 0.670 -1.600 1.00 0.00 N ATOM 180 CA PHE A 10 4.731 1.767 -1.637 1.00 0.00 C ATOM 181 C PHE A 10 5.759 1.606 -0.512 1.00 0.00 C ATOM 182 O PHE A 10 6.957 1.801 -0.721 1.00 0.00 O ATOM 183 CB PHE A 10 3.949 3.105 -1.506 1.00 0.00 C ATOM 184 CG PHE A 10 4.580 4.185 -0.663 1.00 0.00 C ATOM 185 CD1 PHE A 10 5.904 4.561 -0.837 1.00 0.00 C ATOM 186 CD2 PHE A 10 3.825 4.834 0.314 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.466 5.554 -0.057 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.386 5.827 1.093 1.00 0.00 C ATOM 189 CZ PHE A 10 5.707 6.186 0.910 1.00 0.00 C ATOM 0 H PHE A 10 2.793 0.988 -1.596 1.00 0.00 H new ATOM 0 HA PHE A 10 5.282 1.760 -2.578 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.791 3.505 -2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.965 2.884 -1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.503 4.072 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.792 4.557 0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.498 5.836 -0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.791 6.323 1.846 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.147 6.960 1.522 1.00 0.00 H new ATOM 199 N LEU A 11 5.280 1.257 0.681 1.00 0.00 N ATOM 200 CA LEU A 11 6.153 1.083 1.838 1.00 0.00 C ATOM 201 C LEU A 11 6.944 -0.225 1.766 1.00 0.00 C ATOM 202 O LEU A 11 8.120 -0.261 2.129 1.00 0.00 O ATOM 203 CB LEU A 11 5.340 1.161 3.141 1.00 0.00 C ATOM 204 CG LEU A 11 4.232 0.119 3.306 1.00 0.00 C ATOM 205 CD1 LEU A 11 4.793 -1.208 3.793 1.00 0.00 C ATOM 206 CD2 LEU A 11 3.165 0.626 4.262 1.00 0.00 C ATOM 0 H LEU A 11 4.292 1.089 0.870 1.00 0.00 H new ATOM 0 HA LEU A 11 6.878 1.897 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.028 1.066 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.891 2.152 3.207 1.00 0.00 H new ATOM 0 HG LEU A 11 3.778 -0.046 2.329 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.982 -1.928 3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.518 -1.583 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.281 -1.065 4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.384 -0.127 4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.613 0.824 5.236 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.731 1.545 3.869 1.00 0.00 H new ATOM 218 N ARG A 12 6.299 -1.300 1.309 1.00 0.00 N ATOM 219 CA ARG A 12 6.966 -2.598 1.212 1.00 0.00 C ATOM 220 C ARG A 12 7.890 -2.660 -0.005 1.00 0.00 C ATOM 221 O ARG A 12 8.078 -3.723 -0.598 1.00 0.00 O ATOM 222 CB ARG A 12 5.941 -3.733 1.136 1.00 0.00 C ATOM 223 CG ARG A 12 5.069 -3.682 -0.105 1.00 0.00 C ATOM 224 CD ARG A 12 4.232 -4.943 -0.256 1.00 0.00 C ATOM 225 NE ARG A 12 5.064 -6.131 -0.434 1.00 0.00 N ATOM 226 CZ ARG A 12 4.577 -7.347 -0.663 1.00 0.00 C ATOM 227 NH1 ARG A 12 3.268 -7.537 -0.753 1.00 0.00 N ATOM 228 NH2 ARG A 12 5.402 -8.375 -0.807 1.00 0.00 N ATOM 0 H ARG A 12 5.326 -1.298 1.003 1.00 0.00 H new ATOM 0 HA ARG A 12 7.568 -2.720 2.112 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.466 -4.688 1.162 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.304 -3.696 2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.413 -2.813 -0.053 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.697 -3.554 -0.986 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.603 -5.069 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.565 -4.836 -1.111 1.00 0.00 H new ATOM 0 HE ARG A 12 6.077 -6.021 -0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.630 -6.749 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.899 -8.472 -0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.410 -8.233 -0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.029 -9.308 -0.983 1.00 0.00 H new ATOM 242 N ARG A 13 8.468 -1.520 -0.372 1.00 0.00 N ATOM 243 CA ARG A 13 9.370 -1.457 -1.516 1.00 0.00 C ATOM 244 C ARG A 13 10.670 -2.201 -1.228 1.00 0.00 C ATOM 245 O ARG A 13 10.852 -3.305 -1.784 1.00 0.00 O ATOM 246 CB ARG A 13 9.668 -0.001 -1.880 1.00 0.00 C ATOM 247 CG ARG A 13 10.298 0.793 -0.749 1.00 0.00 C ATOM 248 CD ARG A 13 10.605 2.220 -1.174 1.00 0.00 C ATOM 249 NE ARG A 13 11.522 2.272 -2.311 1.00 0.00 N ATOM 250 CZ ARG A 13 12.771 1.812 -2.281 1.00 0.00 C ATOM 251 NH1 ARG A 13 13.261 1.274 -1.172 1.00 0.00 N ATOM 252 NH2 ARG A 13 13.534 1.895 -3.363 1.00 0.00 N ATOM 0 H ARG A 13 8.328 -0.630 0.105 1.00 0.00 H new ATOM 0 HA ARG A 13 8.878 -1.940 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.334 0.020 -2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.741 0.486 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.625 0.804 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.216 0.303 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.676 2.727 -1.435 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.039 2.762 -0.334 1.00 0.00 H new ATOM 0 HE ARG A 13 11.185 2.686 -3.180 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.680 1.211 -0.336 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.219 0.923 -1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.164 2.311 -4.217 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.491 1.543 -3.340 1.00 0.00 H new HETATM 266 N NH2 A 14 11.197 -2.141 -0.010 1.00 0.00 N TER 269 NH2 A 14