USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 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 ILE N :NH3+ 156:sc= -0.0891 (180deg=-0.679) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.531 3.911 6.620 1.00 0.00 N ATOM 2 CA ILE A 1 -11.201 3.251 6.763 1.00 0.00 C ATOM 3 C ILE A 1 -10.821 2.540 5.462 1.00 0.00 C ATOM 4 O ILE A 1 -10.025 1.622 5.454 1.00 0.00 O ATOM 5 CB ILE A 1 -11.381 2.240 7.896 1.00 0.00 C ATOM 6 CG1 ILE A 1 -10.010 1.745 8.360 1.00 0.00 C ATOM 7 CG2 ILE A 1 -12.208 1.053 7.398 1.00 0.00 C ATOM 8 CD1 ILE A 1 -9.852 2.003 9.859 1.00 0.00 C ATOM 0 H1 ILE A 1 -12.962 4.030 7.559 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.410 4.843 6.174 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.149 3.321 6.027 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.406 3.965 6.977 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.897 2.718 8.728 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -9.907 0.680 8.151 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.221 2.256 7.808 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -12.335 0.333 8.207 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -13.186 1.404 7.067 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -11.693 0.575 6.565 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.875 1.650 10.188 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.936 3.072 10.055 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.632 1.471 10.404 1.00 0.00 H new ATOM 22 N LEU A 2 -11.384 2.958 4.361 1.00 0.00 N ATOM 23 CA LEU A 2 -11.054 2.306 3.061 1.00 0.00 C ATOM 24 C LEU A 2 -9.538 2.151 2.918 1.00 0.00 C ATOM 25 O LEU A 2 -8.773 2.958 3.408 1.00 0.00 O ATOM 26 CB LEU A 2 -11.600 3.254 1.993 1.00 0.00 C ATOM 27 CG LEU A 2 -12.643 2.525 1.147 1.00 0.00 C ATOM 28 CD1 LEU A 2 -14.042 2.828 1.688 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.545 3.003 -0.303 1.00 0.00 C ATOM 0 H LEU A 2 -12.058 3.722 4.305 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.484 1.308 2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.046 4.130 2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.788 3.611 1.360 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.461 1.451 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.786 2.308 1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.113 2.491 2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.225 3.902 1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.288 2.484 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.728 4.077 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.549 2.789 -0.690 1.00 0.00 H new ATOM 41 N ALA A 3 -9.097 1.120 2.247 1.00 0.00 N ATOM 42 CA ALA A 3 -7.636 0.910 2.067 1.00 0.00 C ATOM 43 C ALA A 3 -7.378 -0.497 1.521 1.00 0.00 C ATOM 44 O ALA A 3 -8.032 -1.450 1.895 1.00 0.00 O ATOM 45 CB ALA A 3 -7.024 1.059 3.458 1.00 0.00 C ATOM 0 H ALA A 3 -9.691 0.412 1.815 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.204 1.620 1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.945 0.916 3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.237 2.056 3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.453 0.312 4.126 1.00 0.00 H new ATOM 51 N TRP A 4 -6.432 -0.627 0.641 1.00 0.00 N ATOM 52 CA TRP A 4 -6.116 -1.965 0.060 1.00 0.00 C ATOM 53 C TRP A 4 -5.122 -1.802 -1.088 1.00 0.00 C ATOM 54 O TRP A 4 -4.022 -2.315 -1.052 1.00 0.00 O ATOM 55 CB TRP A 4 -7.448 -2.511 -0.457 1.00 0.00 C ATOM 56 CG TRP A 4 -7.677 -3.871 0.118 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.712 -4.210 0.917 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.872 -5.074 -0.044 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.597 -5.547 1.254 1.00 0.00 N ATOM 60 CE2 TRP A 4 -7.479 -6.124 0.686 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.686 -5.355 -0.748 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -6.930 -7.406 0.717 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -5.130 -6.644 -0.717 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.751 -7.668 0.013 1.00 0.00 C ATOM 0 H TRP A 4 -5.856 0.140 0.293 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.666 -2.638 0.790 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.262 -1.843 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.437 -2.560 -1.546 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.500 -3.546 1.240 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -9.258 -6.046 1.850 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.201 -4.575 -1.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.412 -8.191 1.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.218 -6.848 -1.259 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.319 -8.658 0.031 1.00 0.00 H new ATOM 75 N LYS A 5 -5.500 -1.074 -2.100 1.00 0.00 N ATOM 76 CA LYS A 5 -4.575 -0.853 -3.246 1.00 0.00 C ATOM 77 C LYS A 5 -3.415 0.047 -2.808 1.00 0.00 C ATOM 78 O LYS A 5 -2.486 0.289 -3.554 1.00 0.00 O ATOM 79 CB LYS A 5 -5.424 -0.161 -4.313 1.00 0.00 C ATOM 80 CG LYS A 5 -6.344 -1.184 -4.979 1.00 0.00 C ATOM 81 CD LYS A 5 -5.781 -1.563 -6.349 1.00 0.00 C ATOM 82 CE LYS A 5 -6.679 -2.619 -6.998 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.879 -3.161 -8.131 1.00 0.00 N ATOM 0 H LYS A 5 -6.410 -0.622 -2.184 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.139 -1.780 -3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.016 0.635 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.780 0.304 -5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.432 -2.072 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.346 -0.770 -5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.721 -0.680 -6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.767 -1.949 -6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.941 -3.404 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.614 -2.181 -7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.429 -3.892 -8.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.650 -2.392 -8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.999 -3.578 -7.766 1.00 0.00 H new ATOM 97 N TRP A 6 -3.462 0.539 -1.599 1.00 0.00 N ATOM 98 CA TRP A 6 -2.359 1.419 -1.103 1.00 0.00 C ATOM 99 C TRP A 6 -1.224 0.557 -0.544 1.00 0.00 C ATOM 100 O TRP A 6 -0.066 0.756 -0.857 1.00 0.00 O ATOM 101 CB TRP A 6 -2.968 2.281 0.014 1.00 0.00 C ATOM 102 CG TRP A 6 -2.710 3.725 -0.276 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.650 4.701 -0.272 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.449 4.374 -0.611 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.045 5.905 -0.584 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.689 5.755 -0.801 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.133 3.902 -0.767 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.660 6.637 -1.134 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.904 4.787 -1.102 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.641 6.151 -1.285 1.00 0.00 C ATOM 0 H TRP A 6 -4.215 0.371 -0.932 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.948 2.038 -1.900 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.040 2.099 0.085 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.534 2.009 0.976 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.700 4.562 -0.060 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.540 6.795 -0.646 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.081 2.853 -0.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.868 7.688 -1.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.911 4.414 -1.219 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.444 6.826 -1.543 1.00 0.00 H new ATOM 121 N ALA A 7 -1.548 -0.400 0.283 1.00 0.00 N ATOM 122 CA ALA A 7 -0.495 -1.279 0.866 1.00 0.00 C ATOM 123 C ALA A 7 0.383 -1.868 -0.241 1.00 0.00 C ATOM 124 O ALA A 7 1.529 -2.207 -0.022 1.00 0.00 O ATOM 125 CB ALA A 7 -1.267 -2.388 1.584 1.00 0.00 C ATOM 0 H ALA A 7 -2.500 -0.611 0.581 1.00 0.00 H new ATOM 0 HA ALA A 7 0.170 -0.737 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.563 -3.082 2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.900 -1.950 2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.888 -2.923 0.865 1.00 0.00 H new ATOM 131 N TRP A 8 -0.145 -1.995 -1.427 1.00 0.00 N ATOM 132 CA TRP A 8 0.662 -2.565 -2.545 1.00 0.00 C ATOM 133 C TRP A 8 1.911 -1.723 -2.782 1.00 0.00 C ATOM 134 O TRP A 8 2.980 -2.012 -2.284 1.00 0.00 O ATOM 135 CB TRP A 8 -0.249 -2.499 -3.775 1.00 0.00 C ATOM 136 CG TRP A 8 0.572 -2.597 -5.033 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.668 -1.639 -5.986 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.416 -3.693 -5.482 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.493 -2.092 -6.999 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.981 -3.353 -6.733 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.733 -4.939 -4.931 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.829 -4.226 -7.415 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.589 -5.823 -5.609 1.00 0.00 C ATOM 144 CH2 TRP A 8 3.133 -5.468 -6.852 1.00 0.00 C ATOM 0 H TRP A 8 -1.099 -1.729 -1.671 1.00 0.00 H new ATOM 0 HA TRP A 8 0.991 -3.581 -2.328 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.976 -3.310 -3.742 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.812 -1.566 -3.771 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.179 -0.676 -5.959 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.713 -1.558 -7.840 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.316 -5.224 -3.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.247 -3.944 -8.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.829 -6.780 -5.171 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.785 -6.153 -7.373 1.00 0.00 H new ATOM 155 N TRP A 9 1.778 -0.692 -3.565 1.00 0.00 N ATOM 156 CA TRP A 9 2.946 0.163 -3.872 1.00 0.00 C ATOM 157 C TRP A 9 3.793 0.406 -2.613 1.00 0.00 C ATOM 158 O TRP A 9 4.981 0.646 -2.696 1.00 0.00 O ATOM 159 CB TRP A 9 2.356 1.464 -4.412 1.00 0.00 C ATOM 160 CG TRP A 9 3.453 2.301 -4.981 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.820 2.342 -6.281 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.332 3.213 -4.278 1.00 0.00 C ATOM 163 NE1 TRP A 9 4.875 3.230 -6.418 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.227 3.792 -5.205 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.431 3.584 -2.934 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.192 4.717 -4.803 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.399 4.511 -2.521 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.280 5.077 -3.454 1.00 0.00 C ATOM 0 H TRP A 9 0.904 -0.406 -4.006 1.00 0.00 H new ATOM 0 HA TRP A 9 3.617 -0.301 -4.595 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.611 1.249 -5.178 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.846 2.005 -3.615 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.366 1.776 -7.081 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.335 3.442 -7.303 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.757 3.154 -2.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.865 5.151 -5.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.466 4.790 -1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.025 5.789 -3.132 1.00 0.00 H new ATOM 179 N ALA A 10 3.200 0.331 -1.452 1.00 0.00 N ATOM 180 CA ALA A 10 3.987 0.543 -0.200 1.00 0.00 C ATOM 181 C ALA A 10 5.014 -0.578 -0.036 1.00 0.00 C ATOM 182 O ALA A 10 6.100 -0.370 0.471 1.00 0.00 O ATOM 183 CB ALA A 10 2.958 0.504 0.929 1.00 0.00 C ATOM 0 H ALA A 10 2.209 0.133 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 10 4.539 1.483 -0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.461 0.653 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.223 1.295 0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.456 -0.463 0.930 1.00 0.00 H new ATOM 189 N TRP A 11 4.685 -1.762 -0.472 1.00 0.00 N ATOM 190 CA TRP A 11 5.646 -2.895 -0.354 1.00 0.00 C ATOM 191 C TRP A 11 6.812 -2.686 -1.328 1.00 0.00 C ATOM 192 O TRP A 11 7.966 -2.869 -0.994 1.00 0.00 O ATOM 193 CB TRP A 11 4.827 -4.148 -0.728 1.00 0.00 C ATOM 194 CG TRP A 11 5.152 -4.592 -2.129 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.399 -4.342 -3.224 1.00 0.00 C ATOM 196 CD2 TRP A 11 6.314 -5.335 -2.596 1.00 0.00 C ATOM 197 NE1 TRP A 11 5.021 -4.893 -4.329 1.00 0.00 N ATOM 198 CE2 TRP A 11 6.203 -5.518 -3.993 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.439 -5.866 -1.947 1.00 0.00 C ATOM 200 CZ2 TRP A 11 7.175 -6.205 -4.721 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.421 -6.558 -2.674 1.00 0.00 C ATOM 202 CH2 TRP A 11 8.288 -6.728 -4.059 1.00 0.00 C ATOM 0 H TRP A 11 3.791 -1.995 -0.905 1.00 0.00 H new ATOM 0 HA TRP A 11 6.079 -2.983 0.643 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.043 -4.953 -0.026 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.762 -3.931 -0.647 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.465 -3.801 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.650 -4.843 -5.278 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.550 -5.742 -0.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.068 -6.331 -5.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.283 -6.961 -2.163 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.045 -7.263 -4.613 1.00 0.00 H new ATOM 213 N ARG A 12 6.498 -2.324 -2.539 1.00 0.00 N ATOM 214 CA ARG A 12 7.559 -2.120 -3.563 1.00 0.00 C ATOM 215 C ARG A 12 8.695 -1.269 -2.986 1.00 0.00 C ATOM 216 O ARG A 12 9.831 -1.365 -3.407 1.00 0.00 O ATOM 217 CB ARG A 12 6.874 -1.386 -4.720 1.00 0.00 C ATOM 218 CG ARG A 12 5.744 -2.252 -5.298 1.00 0.00 C ATOM 219 CD ARG A 12 5.113 -1.531 -6.491 1.00 0.00 C ATOM 220 NE ARG A 12 5.920 -1.957 -7.669 1.00 0.00 N ATOM 221 CZ ARG A 12 6.638 -1.083 -8.318 1.00 0.00 C ATOM 222 NH1 ARG A 12 6.135 0.085 -8.613 1.00 0.00 N ATOM 223 NH2 ARG A 12 7.859 -1.375 -8.673 1.00 0.00 N ATOM 0 H ARG A 12 5.546 -2.160 -2.866 1.00 0.00 H new ATOM 0 HA ARG A 12 7.999 -3.063 -3.888 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.472 -0.435 -4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.602 -1.157 -5.498 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.136 -3.220 -5.609 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.990 -2.444 -4.534 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.065 -1.807 -6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.145 -0.449 -6.361 1.00 0.00 H new ATOM 0 HE ARG A 12 5.911 -2.932 -7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.180 0.314 -8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.697 0.769 -9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.253 -2.287 -8.443 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.420 -0.691 -9.181 1.00 0.00 H new ATOM 237 N ARG A 13 8.396 -0.438 -2.025 1.00 0.00 N ATOM 238 CA ARG A 13 9.457 0.419 -1.421 1.00 0.00 C ATOM 239 C ARG A 13 10.161 -0.331 -0.287 1.00 0.00 C ATOM 240 O ARG A 13 11.124 0.151 0.275 1.00 0.00 O ATOM 241 CB ARG A 13 8.717 1.642 -0.879 1.00 0.00 C ATOM 242 CG ARG A 13 9.731 2.652 -0.338 1.00 0.00 C ATOM 243 CD ARG A 13 9.562 3.987 -1.073 1.00 0.00 C ATOM 244 NE ARG A 13 10.264 3.802 -2.375 1.00 0.00 N ATOM 245 CZ ARG A 13 11.516 4.151 -2.495 1.00 0.00 C ATOM 246 NH1 ARG A 13 11.842 5.415 -2.516 1.00 0.00 N ATOM 247 NH2 ARG A 13 12.442 3.237 -2.593 1.00 0.00 N ATOM 0 H ARG A 13 7.463 -0.315 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 13 10.226 0.695 -2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.119 2.098 -1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.028 1.343 -0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.585 2.793 0.733 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.745 2.275 -0.474 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.509 4.225 -1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.996 4.809 -0.504 1.00 0.00 H new ATOM 0 HE ARG A 13 9.767 3.403 -3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.118 6.130 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.820 5.688 -2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.188 2.249 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.420 3.510 -2.687 1.00 0.00 H new HETATM 261 N NH2 A 14 9.716 -1.502 0.076 1.00 0.00 N TER 264 NH2 A 14