USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 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 ILE N :NH3+ -173:sc= -0.768 (180deg=-1.03) USER MOD Single : A 5 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0576) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.654 -3.665 -5.406 1.00 0.00 N ATOM 2 CA ILE A 1 -11.651 -2.681 -5.920 1.00 0.00 C ATOM 3 C ILE A 1 -12.611 -2.271 -4.812 1.00 0.00 C ATOM 4 O ILE A 1 -13.631 -1.650 -5.042 1.00 0.00 O ATOM 5 CB ILE A 1 -12.400 -3.420 -7.021 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.456 -3.685 -8.197 1.00 0.00 C ATOM 7 CG2 ILE A 1 -13.584 -2.574 -7.494 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.250 -4.261 -9.371 1.00 0.00 C ATOM 0 H1 ILE A 1 -9.936 -3.845 -6.136 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.194 -3.281 -4.556 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.136 -4.555 -5.167 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.178 -1.769 -6.284 1.00 0.00 H new ATOM 0 HB ILE A 1 -12.767 -4.370 -6.632 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.963 -2.760 -8.497 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -10.672 -4.381 -7.898 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -14.119 -3.105 -8.282 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -14.258 -2.392 -6.657 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -13.220 -1.622 -7.880 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -11.577 -4.449 -10.208 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -12.722 -5.195 -9.067 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -13.017 -3.549 -9.675 1.00 0.00 H new ATOM 22 N LEU A 2 -12.282 -2.616 -3.611 1.00 0.00 N ATOM 23 CA LEU A 2 -13.155 -2.260 -2.455 1.00 0.00 C ATOM 24 C LEU A 2 -12.306 -1.774 -1.280 1.00 0.00 C ATOM 25 O LEU A 2 -11.114 -2.010 -1.234 1.00 0.00 O ATOM 26 CB LEU A 2 -13.879 -3.558 -2.093 1.00 0.00 C ATOM 27 CG LEU A 2 -12.860 -4.595 -1.617 1.00 0.00 C ATOM 28 CD1 LEU A 2 -13.356 -5.238 -0.319 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.696 -5.675 -2.688 1.00 0.00 C ATOM 0 H LEU A 2 -11.438 -3.135 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.852 -1.457 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.615 -3.370 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.423 -3.937 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.901 -4.108 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.631 -5.977 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.477 -4.470 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.314 -5.726 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.970 -6.415 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.655 -6.162 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.345 -5.219 -3.614 1.00 0.00 H new ATOM 41 N PRO A 3 -12.952 -1.104 -0.365 1.00 0.00 N ATOM 42 CA PRO A 3 -12.254 -0.573 0.831 1.00 0.00 C ATOM 43 C PRO A 3 -11.903 -1.708 1.795 1.00 0.00 C ATOM 44 O PRO A 3 -12.602 -1.957 2.757 1.00 0.00 O ATOM 45 CB PRO A 3 -13.277 0.372 1.453 1.00 0.00 C ATOM 46 CG PRO A 3 -14.606 -0.132 0.983 1.00 0.00 C ATOM 47 CD PRO A 3 -14.384 -0.785 -0.359 1.00 0.00 C ATOM 0 HA PRO A 3 -11.313 -0.077 0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -13.213 0.362 2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.110 1.401 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -15.021 -0.846 1.695 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.321 0.687 0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.993 -1.682 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.647 -0.115 -1.178 1.00 0.00 H new ATOM 55 N TRP A 4 -10.821 -2.398 1.549 1.00 0.00 N ATOM 56 CA TRP A 4 -10.427 -3.516 2.454 1.00 0.00 C ATOM 57 C TRP A 4 -9.115 -4.138 1.995 1.00 0.00 C ATOM 58 O TRP A 4 -8.208 -4.365 2.770 1.00 0.00 O ATOM 59 CB TRP A 4 -11.567 -4.529 2.358 1.00 0.00 C ATOM 60 CG TRP A 4 -11.546 -5.419 3.557 1.00 0.00 C ATOM 61 CD1 TRP A 4 -10.541 -6.260 3.889 1.00 0.00 C ATOM 62 CD2 TRP A 4 -12.561 -5.564 4.584 1.00 0.00 C ATOM 63 NE1 TRP A 4 -10.880 -6.916 5.061 1.00 0.00 N ATOM 64 CE2 TRP A 4 -12.118 -6.518 5.528 1.00 0.00 C ATOM 65 CE3 TRP A 4 -13.811 -4.964 4.783 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -12.894 -6.866 6.635 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -14.598 -5.308 5.895 1.00 0.00 C ATOM 68 CH2 TRP A 4 -14.139 -6.257 6.818 1.00 0.00 C ATOM 0 H TRP A 4 -10.194 -2.236 0.761 1.00 0.00 H new ATOM 0 HA TRP A 4 -10.270 -3.177 3.478 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -12.524 -4.011 2.294 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -11.464 -5.123 1.450 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.626 -6.398 3.333 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -10.289 -7.607 5.522 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.173 -4.232 4.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -12.536 -7.599 7.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -15.560 -4.839 6.039 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.747 -6.518 7.671 1.00 0.00 H new ATOM 79 N LYS A 5 -9.020 -4.409 0.737 1.00 0.00 N ATOM 80 CA LYS A 5 -7.774 -5.021 0.189 1.00 0.00 C ATOM 81 C LYS A 5 -6.961 -3.972 -0.574 1.00 0.00 C ATOM 82 O LYS A 5 -6.783 -4.063 -1.773 1.00 0.00 O ATOM 83 CB LYS A 5 -8.257 -6.120 -0.758 1.00 0.00 C ATOM 84 CG LYS A 5 -8.494 -7.408 0.033 1.00 0.00 C ATOM 85 CD LYS A 5 -7.158 -7.941 0.556 1.00 0.00 C ATOM 86 CE LYS A 5 -7.288 -9.435 0.859 1.00 0.00 C ATOM 87 NZ LYS A 5 -8.106 -9.506 2.102 1.00 0.00 N ATOM 0 H LYS A 5 -9.753 -4.235 0.050 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.127 -5.414 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.178 -5.810 -1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.517 -6.292 -1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.172 -7.217 0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.972 -8.154 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.374 -7.776 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.866 -7.401 1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.771 -9.964 0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.310 -9.895 1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.070 -10.472 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.728 -8.839 2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.092 -9.257 1.884 1.00 0.00 H new ATOM 101 N TRP A 6 -6.468 -2.978 0.111 1.00 0.00 N ATOM 102 CA TRP A 6 -5.667 -1.924 -0.575 1.00 0.00 C ATOM 103 C TRP A 6 -4.237 -2.407 -0.816 1.00 0.00 C ATOM 104 O TRP A 6 -3.701 -3.182 -0.049 1.00 0.00 O ATOM 105 CB TRP A 6 -5.691 -0.729 0.366 1.00 0.00 C ATOM 106 CG TRP A 6 -4.801 0.333 -0.169 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.473 0.223 -0.294 1.00 0.00 C ATOM 108 CD2 TRP A 6 -5.155 1.652 -0.655 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.969 1.401 -0.822 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.976 2.316 -1.061 1.00 0.00 C ATOM 111 CE3 TRP A 6 -6.375 2.324 -0.776 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -4.011 3.614 -1.573 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -6.419 3.630 -1.290 1.00 0.00 C ATOM 114 CH2 TRP A 6 -5.238 4.276 -1.687 1.00 0.00 C ATOM 0 H TRP A 6 -6.585 -2.849 1.116 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.074 -1.672 -1.554 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.708 -0.351 0.467 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.362 -1.028 1.361 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.888 -0.645 -0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.981 1.571 -1.010 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.289 1.836 -0.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.098 4.103 -1.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -7.367 4.140 -1.380 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.276 5.281 -2.079 1.00 0.00 H new ATOM 125 N PRO A 7 -3.672 -1.929 -1.893 1.00 0.00 N ATOM 126 CA PRO A 7 -2.296 -2.309 -2.268 1.00 0.00 C ATOM 127 C PRO A 7 -1.279 -1.403 -1.566 1.00 0.00 C ATOM 128 O PRO A 7 -1.339 -0.194 -1.666 1.00 0.00 O ATOM 129 CB PRO A 7 -2.275 -2.086 -3.776 1.00 0.00 C ATOM 130 CG PRO A 7 -3.341 -1.065 -4.056 1.00 0.00 C ATOM 131 CD PRO A 7 -4.261 -0.997 -2.856 1.00 0.00 C ATOM 0 HA PRO A 7 -2.035 -3.329 -1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.298 -1.731 -4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.473 -3.015 -4.311 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.892 -0.090 -4.246 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.902 -1.337 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.312 0.014 -2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.278 -1.287 -3.118 1.00 0.00 H new ATOM 139 N TRP A 8 -0.344 -1.977 -0.861 1.00 0.00 N ATOM 140 CA TRP A 8 0.674 -1.149 -0.156 1.00 0.00 C ATOM 141 C TRP A 8 1.618 -2.043 0.652 1.00 0.00 C ATOM 142 O TRP A 8 1.279 -2.518 1.717 1.00 0.00 O ATOM 143 CB TRP A 8 -0.123 -0.248 0.785 1.00 0.00 C ATOM 144 CG TRP A 8 0.182 1.188 0.515 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.418 1.750 -0.698 1.00 0.00 C ATOM 146 CD2 TRP A 8 0.275 2.255 1.483 1.00 0.00 C ATOM 147 NE1 TRP A 8 0.662 3.103 -0.515 1.00 0.00 N ATOM 148 CE2 TRP A 8 0.584 3.458 0.817 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.123 2.277 2.869 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.740 4.657 1.517 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.276 3.473 3.584 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.585 4.665 2.907 1.00 0.00 C ATOM 0 H TRP A 8 -0.241 -2.985 -0.743 1.00 0.00 H new ATOM 0 HA TRP A 8 1.286 -0.577 -0.853 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.190 -0.430 0.656 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.118 -0.489 1.820 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.416 1.231 -1.645 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.873 3.755 -1.271 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.115 1.365 3.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.978 5.569 0.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.156 3.478 4.657 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.703 5.586 3.459 1.00 0.00 H new ATOM 163 N TRP A 9 2.800 -2.272 0.155 1.00 0.00 N ATOM 164 CA TRP A 9 3.764 -3.130 0.897 1.00 0.00 C ATOM 165 C TRP A 9 4.957 -2.288 1.362 1.00 0.00 C ATOM 166 O TRP A 9 6.042 -2.395 0.826 1.00 0.00 O ATOM 167 CB TRP A 9 4.205 -4.184 -0.115 1.00 0.00 C ATOM 168 CG TRP A 9 4.959 -5.299 0.549 1.00 0.00 C ATOM 169 CD1 TRP A 9 5.458 -6.377 -0.099 1.00 0.00 C ATOM 170 CD2 TRP A 9 5.309 -5.473 1.955 1.00 0.00 C ATOM 171 NE1 TRP A 9 6.090 -7.199 0.815 1.00 0.00 N ATOM 172 CE2 TRP A 9 6.025 -6.686 2.094 1.00 0.00 C ATOM 173 CE3 TRP A 9 5.078 -4.709 3.108 1.00 0.00 C ATOM 174 CZ2 TRP A 9 6.494 -7.122 3.333 1.00 0.00 C ATOM 175 CZ3 TRP A 9 5.548 -5.143 4.359 1.00 0.00 C ATOM 176 CH2 TRP A 9 6.255 -6.347 4.471 1.00 0.00 C ATOM 0 H TRP A 9 3.141 -1.902 -0.733 1.00 0.00 H new ATOM 0 HA TRP A 9 3.328 -3.582 1.788 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.331 -4.588 -0.626 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.833 -3.720 -0.875 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.376 -6.565 -1.159 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.548 -8.078 0.573 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.534 -3.779 3.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.038 -8.052 3.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.363 -4.545 5.239 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.615 -6.676 5.435 1.00 0.00 H new ATOM 187 N PRO A 10 4.709 -1.472 2.352 1.00 0.00 N ATOM 188 CA PRO A 10 5.769 -0.596 2.903 1.00 0.00 C ATOM 189 C PRO A 10 6.755 -1.414 3.745 1.00 0.00 C ATOM 190 O PRO A 10 6.855 -1.229 4.941 1.00 0.00 O ATOM 191 CB PRO A 10 5.000 0.392 3.773 1.00 0.00 C ATOM 192 CG PRO A 10 3.737 -0.317 4.149 1.00 0.00 C ATOM 193 CD PRO A 10 3.426 -1.292 3.043 1.00 0.00 C ATOM 0 HA PRO A 10 6.363 -0.105 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.575 0.668 4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.788 1.313 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.857 -0.838 5.099 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.920 0.394 4.276 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.050 -2.236 3.438 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.662 -0.901 2.370 1.00 0.00 H new ATOM 201 N TRP A 11 7.463 -2.324 3.124 1.00 0.00 N ATOM 202 CA TRP A 11 8.442 -3.182 3.878 1.00 0.00 C ATOM 203 C TRP A 11 9.067 -2.413 5.038 1.00 0.00 C ATOM 204 O TRP A 11 8.875 -2.740 6.194 1.00 0.00 O ATOM 205 CB TRP A 11 9.541 -3.629 2.896 1.00 0.00 C ATOM 206 CG TRP A 11 9.362 -3.014 1.558 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.499 -1.712 1.269 1.00 0.00 C ATOM 208 CD2 TRP A 11 8.985 -3.673 0.342 1.00 0.00 C ATOM 209 NE1 TRP A 11 9.252 -1.530 -0.085 1.00 0.00 N ATOM 210 CE2 TRP A 11 8.927 -2.726 -0.700 1.00 0.00 C ATOM 211 CE3 TRP A 11 8.705 -5.001 0.062 1.00 0.00 C ATOM 212 CZ2 TRP A 11 8.592 -3.100 -2.001 1.00 0.00 C ATOM 213 CZ3 TRP A 11 8.364 -5.397 -1.242 1.00 0.00 C ATOM 214 CH2 TRP A 11 8.309 -4.444 -2.276 1.00 0.00 C ATOM 0 H TRP A 11 7.408 -2.514 2.123 1.00 0.00 H new ATOM 0 HA TRP A 11 7.922 -4.045 4.294 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.518 -3.356 3.294 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.526 -4.715 2.803 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.758 -0.934 1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.303 -0.631 -0.564 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.749 -5.736 0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.551 -2.361 -2.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.144 -6.433 -1.451 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.049 -4.748 -3.279 1.00 0.00 H new ATOM 225 N ARG A 12 9.819 -1.400 4.738 1.00 0.00 N ATOM 226 CA ARG A 12 10.470 -0.605 5.812 1.00 0.00 C ATOM 227 C ARG A 12 9.417 0.099 6.673 1.00 0.00 C ATOM 228 O ARG A 12 8.252 0.143 6.332 1.00 0.00 O ATOM 229 CB ARG A 12 11.364 0.396 5.062 1.00 0.00 C ATOM 230 CG ARG A 12 10.607 1.689 4.727 1.00 0.00 C ATOM 231 CD ARG A 12 9.706 1.460 3.513 1.00 0.00 C ATOM 232 NE ARG A 12 8.358 1.201 4.085 1.00 0.00 N ATOM 233 CZ ARG A 12 7.343 1.935 3.720 1.00 0.00 C ATOM 234 NH1 ARG A 12 7.033 2.034 2.454 1.00 0.00 N ATOM 235 NH2 ARG A 12 6.638 2.567 4.617 1.00 0.00 N ATOM 0 H ARG A 12 10.014 -1.084 3.788 1.00 0.00 H new ATOM 0 HA ARG A 12 11.049 -1.218 6.502 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.237 0.632 5.671 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.730 -0.060 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.008 2.003 5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.314 2.493 4.521 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.697 2.331 2.857 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.052 0.615 2.917 1.00 0.00 H new ATOM 0 HE ARG A 12 8.227 0.450 4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.584 1.538 1.754 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.240 2.607 2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.880 2.488 5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.845 3.141 4.331 1.00 0.00 H new ATOM 249 N ARG A 13 9.815 0.648 7.787 1.00 0.00 N ATOM 250 CA ARG A 13 8.837 1.345 8.663 1.00 0.00 C ATOM 251 C ARG A 13 9.024 2.864 8.548 1.00 0.00 C ATOM 252 O ARG A 13 8.083 3.620 8.688 1.00 0.00 O ATOM 253 CB ARG A 13 9.168 0.849 10.073 1.00 0.00 C ATOM 254 CG ARG A 13 8.708 1.874 11.110 1.00 0.00 C ATOM 255 CD ARG A 13 8.236 1.151 12.374 1.00 0.00 C ATOM 256 NE ARG A 13 6.895 0.605 12.028 1.00 0.00 N ATOM 257 CZ ARG A 13 6.346 -0.305 12.784 1.00 0.00 C ATOM 258 NH1 ARG A 13 6.760 -0.471 14.010 1.00 0.00 N ATOM 259 NH2 ARG A 13 5.383 -1.052 12.314 1.00 0.00 N ATOM 0 H ARG A 13 10.777 0.643 8.127 1.00 0.00 H new ATOM 0 HA ARG A 13 7.800 1.140 8.396 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.680 -0.108 10.255 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.241 0.682 10.166 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.525 2.554 11.352 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.899 2.480 10.702 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.926 0.355 12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.177 1.835 13.221 1.00 0.00 H new ATOM 0 HE ARG A 13 6.405 0.943 11.199 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.513 0.111 14.377 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.331 -1.183 14.601 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.060 -0.924 11.355 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.954 -1.763 12.906 1.00 0.00 H new HETATM 273 N NH2 A 14 10.212 3.343 8.297 1.00 0.00 N TER 276 NH2 A 14