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+ 151:sc= -0.143 (180deg=-0.533) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.043 -2.685 5.915 1.00 0.00 N ATOM 2 CA VAL A 1 -6.619 -2.265 4.554 1.00 0.00 C ATOM 3 C VAL A 1 -7.783 -2.312 3.571 1.00 0.00 C ATOM 4 O VAL A 1 -8.431 -3.346 3.409 1.00 0.00 O ATOM 5 CB VAL A 1 -5.482 -3.165 4.022 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.844 -4.634 4.180 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.176 -2.847 2.563 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.236 -3.111 6.414 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.380 -1.856 6.445 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.811 -3.383 5.840 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.261 -1.239 4.638 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.587 -2.963 4.611 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.031 -5.252 3.800 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.007 -4.857 5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.754 -4.847 3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.372 -3.493 2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.068 -3.015 1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.869 -1.805 2.474 1.00 0.00 H new ATOM 19 N ARG A 2 -8.031 -1.191 2.901 1.00 0.00 N ATOM 20 CA ARG A 2 -9.102 -1.122 1.917 1.00 0.00 C ATOM 21 C ARG A 2 -8.687 -1.874 0.661 1.00 0.00 C ATOM 22 O ARG A 2 -9.180 -2.969 0.389 1.00 0.00 O ATOM 23 CB ARG A 2 -9.432 0.332 1.574 1.00 0.00 C ATOM 24 CG ARG A 2 -9.866 1.159 2.773 1.00 0.00 C ATOM 25 CD ARG A 2 -10.249 2.573 2.365 1.00 0.00 C ATOM 26 NE ARG A 2 -10.610 3.397 3.516 1.00 0.00 N ATOM 27 CZ ARG A 2 -9.755 3.744 4.475 1.00 0.00 C ATOM 28 NH1 ARG A 2 -8.486 3.366 4.406 1.00 0.00 N ATOM 29 NH2 ARG A 2 -10.168 4.477 5.499 1.00 0.00 N ATOM 0 H ARG A 2 -7.508 -0.324 3.021 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.995 -1.583 2.338 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.556 0.797 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.225 0.349 0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.714 0.678 3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.057 1.196 3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.416 3.035 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.087 2.535 1.669 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.573 3.725 3.589 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.162 2.808 3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.833 3.634 5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.142 4.776 5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.512 4.742 6.234 1.00 0.00 H new ATOM 43 N ARG A 3 -7.753 -1.288 -0.087 1.00 0.00 N ATOM 44 CA ARG A 3 -7.241 -1.911 -1.301 1.00 0.00 C ATOM 45 C ARG A 3 -6.118 -1.085 -1.922 1.00 0.00 C ATOM 46 O ARG A 3 -5.867 -1.170 -3.124 1.00 0.00 O ATOM 47 CB ARG A 3 -8.375 -2.142 -2.311 1.00 0.00 C ATOM 48 CG ARG A 3 -9.132 -0.880 -2.705 1.00 0.00 C ATOM 49 CD ARG A 3 -8.441 -0.137 -3.838 1.00 0.00 C ATOM 50 NE ARG A 3 -9.136 1.100 -4.186 1.00 0.00 N ATOM 51 CZ ARG A 3 -8.756 1.909 -5.172 1.00 0.00 C ATOM 52 NH1 ARG A 3 -7.692 1.612 -5.906 1.00 0.00 N ATOM 53 NH2 ARG A 3 -9.441 3.015 -5.425 1.00 0.00 N ATOM 0 H ARG A 3 -7.337 -0.382 0.129 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.822 -2.879 -1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.958 -2.597 -3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.081 -2.858 -1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.145 -1.144 -3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.219 -0.223 -1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.416 0.093 -3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.388 -0.782 -4.715 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.959 1.358 -3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.162 0.761 -5.716 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.403 2.234 -6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.260 3.247 -4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.149 3.634 -6.181 1.00 0.00 H new ATOM 67 N PHE A 4 -5.419 -0.310 -1.095 1.00 0.00 N ATOM 68 CA PHE A 4 -4.310 0.497 -1.586 1.00 0.00 C ATOM 69 C PHE A 4 -3.299 0.775 -0.476 1.00 0.00 C ATOM 70 O PHE A 4 -2.096 0.742 -0.704 1.00 0.00 O ATOM 71 CB PHE A 4 -4.811 1.811 -2.210 1.00 0.00 C ATOM 72 CG PHE A 4 -4.933 2.968 -1.252 1.00 0.00 C ATOM 73 CD1 PHE A 4 -3.801 3.612 -0.763 1.00 0.00 C ATOM 74 CD2 PHE A 4 -6.178 3.418 -0.849 1.00 0.00 C ATOM 75 CE1 PHE A 4 -3.916 4.677 0.109 1.00 0.00 C ATOM 76 CE2 PHE A 4 -6.298 4.482 0.024 1.00 0.00 C ATOM 77 CZ PHE A 4 -5.166 5.113 0.504 1.00 0.00 C ATOM 0 H PHE A 4 -5.599 -0.226 -0.095 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.807 -0.074 -2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.132 2.095 -3.014 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.785 1.631 -2.664 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.821 3.275 -1.069 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.067 2.931 -1.222 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.029 5.168 0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -7.276 4.821 0.331 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.258 5.945 1.186 1.00 0.00 H new ATOM 87 N ALA A 5 -3.788 1.059 0.721 1.00 0.00 N ATOM 88 CA ALA A 5 -2.910 1.355 1.846 1.00 0.00 C ATOM 89 C ALA A 5 -2.384 0.079 2.507 1.00 0.00 C ATOM 90 O ALA A 5 -2.607 -0.168 3.693 1.00 0.00 O ATOM 91 CB ALA A 5 -3.637 2.225 2.845 1.00 0.00 C ATOM 0 H ALA A 5 -4.784 1.091 0.940 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.042 1.896 1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.977 2.444 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.936 3.157 2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.523 1.702 3.206 1.00 0.00 H new ATOM 97 N TRP A 6 -1.684 -0.715 1.716 1.00 0.00 N ATOM 98 CA TRP A 6 -1.094 -1.977 2.153 1.00 0.00 C ATOM 99 C TRP A 6 0.106 -2.269 1.294 1.00 0.00 C ATOM 100 O TRP A 6 1.124 -2.785 1.752 1.00 0.00 O ATOM 101 CB TRP A 6 -2.033 -3.143 1.922 1.00 0.00 C ATOM 102 CG TRP A 6 -2.532 -3.155 0.524 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.240 -2.191 -0.112 1.00 0.00 C ATOM 104 CD2 TRP A 6 -2.301 -4.173 -0.417 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.426 -2.531 -1.426 1.00 0.00 N ATOM 106 CE2 TRP A 6 -2.865 -3.765 -1.634 1.00 0.00 C ATOM 107 CE3 TRP A 6 -1.660 -5.389 -0.331 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -2.789 -4.547 -2.777 1.00 0.00 C ATOM 109 CZ3 TRP A 6 -1.588 -6.181 -1.459 1.00 0.00 C ATOM 110 CH2 TRP A 6 -2.147 -5.753 -2.672 1.00 0.00 C ATOM 0 H TRP A 6 -1.504 -0.501 0.735 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.860 -1.874 3.212 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.516 -4.079 2.136 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.875 -3.079 2.612 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.605 -1.286 0.350 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.900 -1.964 -2.129 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.222 -5.716 0.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.218 -4.219 -3.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.096 -7.141 -1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.070 -6.388 -3.542 1.00 0.00 H new ATOM 121 N TRP A 7 -0.066 -1.972 0.016 1.00 0.00 N ATOM 122 CA TRP A 7 0.942 -2.210 -0.959 1.00 0.00 C ATOM 123 C TRP A 7 2.055 -1.237 -0.803 1.00 0.00 C ATOM 124 O TRP A 7 3.140 -1.448 -1.316 1.00 0.00 O ATOM 125 CB TRP A 7 0.351 -2.162 -2.362 1.00 0.00 C ATOM 126 CG TRP A 7 -0.320 -0.869 -2.726 1.00 0.00 C ATOM 127 CD1 TRP A 7 -1.622 -0.708 -3.038 1.00 0.00 C ATOM 128 CD2 TRP A 7 0.272 0.420 -2.851 1.00 0.00 C ATOM 129 NE1 TRP A 7 -1.887 0.599 -3.352 1.00 0.00 N ATOM 130 CE2 TRP A 7 -0.736 1.311 -3.241 1.00 0.00 C ATOM 131 CE3 TRP A 7 1.552 0.905 -2.667 1.00 0.00 C ATOM 132 CZ2 TRP A 7 -0.495 2.656 -3.449 1.00 0.00 C ATOM 133 CZ3 TRP A 7 1.798 2.226 -2.867 1.00 0.00 C ATOM 134 CH2 TRP A 7 0.785 3.099 -3.256 1.00 0.00 C ATOM 0 H TRP A 7 -0.919 -1.557 -0.358 1.00 0.00 H new ATOM 0 HA TRP A 7 1.349 -3.209 -0.806 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.147 -2.356 -3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.373 -2.970 -2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.355 -1.501 -3.040 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.796 0.974 -3.623 1.00 0.00 H new ATOM 0 HE3 TRP A 7 2.349 0.241 -2.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.284 3.329 -3.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.798 2.606 -2.722 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.014 4.144 -3.408 1.00 0.00 H new ATOM 145 N TRP A 8 1.786 -0.156 -0.106 1.00 0.00 N ATOM 146 CA TRP A 8 2.802 0.843 0.077 1.00 0.00 C ATOM 147 C TRP A 8 4.010 0.222 0.661 1.00 0.00 C ATOM 148 O TRP A 8 5.110 0.324 0.117 1.00 0.00 O ATOM 149 CB TRP A 8 2.375 1.934 1.018 1.00 0.00 C ATOM 150 CG TRP A 8 1.269 2.694 0.519 1.00 0.00 C ATOM 151 CD1 TRP A 8 0.190 2.190 -0.043 1.00 0.00 C ATOM 152 CD2 TRP A 8 1.149 4.082 0.534 1.00 0.00 C ATOM 153 NE1 TRP A 8 -0.644 3.209 -0.431 1.00 0.00 N ATOM 154 CE2 TRP A 8 -0.065 4.401 -0.068 1.00 0.00 C ATOM 155 CE3 TRP A 8 1.971 5.075 1.004 1.00 0.00 C ATOM 156 CZ2 TRP A 8 -0.488 5.718 -0.220 1.00 0.00 C ATOM 157 CZ3 TRP A 8 1.573 6.376 0.864 1.00 0.00 C ATOM 158 CH2 TRP A 8 0.348 6.699 0.253 1.00 0.00 C ATOM 0 H TRP A 8 0.889 0.048 0.334 1.00 0.00 H new ATOM 0 HA TRP A 8 2.994 1.272 -0.907 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.105 1.495 1.978 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.217 2.602 1.199 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.008 1.137 -0.178 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.540 3.100 -0.907 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.913 4.834 1.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.431 5.958 -0.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.210 7.168 1.229 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.060 7.735 0.154 1.00 0.00 H new ATOM 169 N PRO A 9 3.814 -0.411 1.818 1.00 0.00 N ATOM 170 CA PRO A 9 4.876 -1.033 2.524 1.00 0.00 C ATOM 171 C PRO A 9 5.882 -1.661 1.578 1.00 0.00 C ATOM 172 O PRO A 9 7.089 -1.521 1.768 1.00 0.00 O ATOM 173 CB PRO A 9 4.129 -2.040 3.379 1.00 0.00 C ATOM 174 CG PRO A 9 2.941 -1.265 3.802 1.00 0.00 C ATOM 175 CD PRO A 9 2.535 -0.536 2.566 1.00 0.00 C ATOM 0 HA PRO A 9 5.489 -0.354 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.855 -2.931 2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.723 -2.373 4.230 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.145 -1.917 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.180 -0.577 4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.787 -1.089 1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.104 0.439 2.795 1.00 0.00 H new ATOM 183 N PHE A 10 5.389 -2.303 0.523 1.00 0.00 N ATOM 184 CA PHE A 10 6.299 -2.869 -0.468 1.00 0.00 C ATOM 185 C PHE A 10 6.496 -1.902 -1.637 1.00 0.00 C ATOM 186 O PHE A 10 7.615 -1.482 -1.932 1.00 0.00 O ATOM 187 CB PHE A 10 5.824 -4.211 -1.018 1.00 0.00 C ATOM 188 CG PHE A 10 4.406 -4.588 -0.716 1.00 0.00 C ATOM 189 CD1 PHE A 10 4.002 -4.909 0.570 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.484 -4.660 -1.742 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.700 -5.291 0.822 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.186 -5.035 -1.498 1.00 0.00 C ATOM 193 CZ PHE A 10 1.788 -5.353 -0.214 1.00 0.00 C ATOM 0 H PHE A 10 4.396 -2.442 0.334 1.00 0.00 H new ATOM 0 HA PHE A 10 7.242 -3.033 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.952 -4.202 -2.100 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.476 -4.991 -0.626 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.712 -4.860 1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.788 -4.418 -2.750 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.395 -5.541 1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.476 -5.081 -2.310 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.768 -5.649 -0.021 1.00 0.00 H new ATOM 203 N LEU A 11 5.396 -1.580 -2.308 1.00 0.00 N ATOM 204 CA LEU A 11 5.409 -0.692 -3.468 1.00 0.00 C ATOM 205 C LEU A 11 6.060 0.665 -3.187 1.00 0.00 C ATOM 206 O LEU A 11 7.208 0.904 -3.563 1.00 0.00 O ATOM 207 CB LEU A 11 3.995 -0.453 -3.984 1.00 0.00 C ATOM 208 CG LEU A 11 3.179 -1.690 -4.374 1.00 0.00 C ATOM 209 CD1 LEU A 11 1.917 -1.242 -5.075 1.00 0.00 C ATOM 210 CD2 LEU A 11 3.986 -2.631 -5.257 1.00 0.00 C ATOM 0 H LEU A 11 4.468 -1.927 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 11 6.010 -1.204 -4.219 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.442 0.090 -3.218 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.058 0.200 -4.855 1.00 0.00 H new ATOM 0 HG LEU A 11 2.919 -2.244 -3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.328 -2.115 -5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.333 -0.611 -4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.179 -0.676 -5.969 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.378 -3.498 -5.516 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.282 -2.111 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.876 -2.959 -4.721 1.00 0.00 H new ATOM 222 N ARG A 12 5.295 1.561 -2.566 1.00 0.00 N ATOM 223 CA ARG A 12 5.751 2.919 -2.271 1.00 0.00 C ATOM 224 C ARG A 12 7.101 2.950 -1.552 1.00 0.00 C ATOM 225 O ARG A 12 7.883 3.882 -1.742 1.00 0.00 O ATOM 226 CB ARG A 12 4.652 3.668 -1.490 1.00 0.00 C ATOM 227 CG ARG A 12 5.072 4.299 -0.169 1.00 0.00 C ATOM 228 CD ARG A 12 5.322 3.262 0.910 1.00 0.00 C ATOM 229 NE ARG A 12 5.771 3.871 2.161 1.00 0.00 N ATOM 230 CZ ARG A 12 6.063 3.178 3.258 1.00 0.00 C ATOM 231 NH1 ARG A 12 5.954 1.856 3.261 1.00 0.00 N ATOM 232 NH2 ARG A 12 6.466 3.807 4.354 1.00 0.00 N ATOM 0 H ARG A 12 4.344 1.367 -2.254 1.00 0.00 H new ATOM 0 HA ARG A 12 5.924 3.434 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.251 4.453 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.838 2.971 -1.292 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.977 4.887 -0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.296 4.988 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.407 2.698 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.072 2.551 0.563 1.00 0.00 H new ATOM 0 HE ARG A 12 5.866 4.886 2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.645 1.368 2.420 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.179 1.328 4.104 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.552 4.823 4.356 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.690 3.274 5.195 1.00 0.00 H new ATOM 246 N ARG A 13 7.377 1.943 -0.732 1.00 0.00 N ATOM 247 CA ARG A 13 8.641 1.888 -0.004 1.00 0.00 C ATOM 248 C ARG A 13 9.797 1.562 -0.945 1.00 0.00 C ATOM 249 O ARG A 13 10.359 2.508 -1.534 1.00 0.00 O ATOM 250 CB ARG A 13 8.569 0.854 1.120 1.00 0.00 C ATOM 251 CG ARG A 13 9.851 0.745 1.930 1.00 0.00 C ATOM 252 CD ARG A 13 9.717 -0.274 3.052 1.00 0.00 C ATOM 253 NE ARG A 13 10.941 -0.378 3.843 1.00 0.00 N ATOM 254 CZ ARG A 13 11.068 -1.167 4.906 1.00 0.00 C ATOM 255 NH1 ARG A 13 10.049 -1.915 5.309 1.00 0.00 N ATOM 256 NH2 ARG A 13 12.216 -1.208 5.568 1.00 0.00 N ATOM 0 H ARG A 13 6.749 1.159 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 13 8.820 2.870 0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.748 1.113 1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.336 -0.121 0.691 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.674 0.460 1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.101 1.719 2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.888 0.008 3.701 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.474 -1.249 2.630 1.00 0.00 H new ATOM 0 HE ARG A 13 11.744 0.186 3.564 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.164 -1.886 4.803 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.151 -2.519 6.125 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.002 -0.634 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.313 -1.813 6.383 1.00 0.00 H new HETATM 270 N NH2 A 14 9.903 0.335 -1.441 1.00 0.00 N TER 273 NH2 A 14