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 ILE N :NH3+ 164:sc= -0.46 (180deg=-1.47!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -16.856 -8.877 0.869 1.00 0.00 N ATOM 2 CA ILE A 1 -16.122 -8.935 2.169 1.00 0.00 C ATOM 3 C ILE A 1 -14.717 -8.348 2.013 1.00 0.00 C ATOM 4 O ILE A 1 -14.305 -7.971 0.934 1.00 0.00 O ATOM 5 CB ILE A 1 -16.046 -10.423 2.538 1.00 0.00 C ATOM 6 CG1 ILE A 1 -15.891 -11.275 1.272 1.00 0.00 C ATOM 7 CG2 ILE A 1 -17.325 -10.833 3.267 1.00 0.00 C ATOM 8 CD1 ILE A 1 -15.603 -12.725 1.665 1.00 0.00 C ATOM 0 H1 ILE A 1 -17.682 -9.507 0.909 1.00 0.00 H new ATOM 0 H2 ILE A 1 -17.172 -7.902 0.692 1.00 0.00 H new ATOM 0 H3 ILE A 1 -16.225 -9.181 0.100 1.00 0.00 H new ATOM 0 HA ILE A 1 -16.626 -8.356 2.943 1.00 0.00 H new ATOM 0 HB ILE A 1 -15.183 -10.583 3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -16.800 -11.223 0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -15.080 -10.886 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -17.272 -11.890 3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -17.433 -10.239 4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -18.184 -10.663 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -15.493 -13.331 0.766 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -14.682 -12.768 2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -16.429 -13.111 2.263 1.00 0.00 H new ATOM 22 N LEU A 2 -13.979 -8.266 3.086 1.00 0.00 N ATOM 23 CA LEU A 2 -12.601 -7.703 3.004 1.00 0.00 C ATOM 24 C LEU A 2 -12.634 -6.327 2.336 1.00 0.00 C ATOM 25 O LEU A 2 -12.167 -6.164 1.225 1.00 0.00 O ATOM 26 CB LEU A 2 -11.816 -8.695 2.147 1.00 0.00 C ATOM 27 CG LEU A 2 -10.917 -9.544 3.044 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.302 -11.018 2.907 1.00 0.00 C ATOM 29 CD2 LEU A 2 -9.458 -9.358 2.625 1.00 0.00 C ATOM 0 H LEU A 2 -14.271 -8.565 4.017 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.150 -7.570 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.502 -9.335 1.592 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.214 -8.160 1.412 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.041 -9.232 4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.660 -11.623 3.547 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.342 -11.152 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.179 -11.331 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.816 -9.963 3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.335 -9.670 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.182 -8.308 2.724 1.00 0.00 H new ATOM 41 N PRO A 3 -13.186 -5.381 3.042 1.00 0.00 N ATOM 42 CA PRO A 3 -13.285 -3.997 2.520 1.00 0.00 C ATOM 43 C PRO A 3 -11.919 -3.305 2.568 1.00 0.00 C ATOM 44 O PRO A 3 -11.786 -2.153 2.207 1.00 0.00 O ATOM 45 CB PRO A 3 -14.265 -3.324 3.478 1.00 0.00 C ATOM 46 CG PRO A 3 -14.164 -4.105 4.750 1.00 0.00 C ATOM 47 CD PRO A 3 -13.768 -5.512 4.382 1.00 0.00 C ATOM 0 HA PRO A 3 -13.610 -3.955 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.006 -2.277 3.636 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -15.280 -3.345 3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.425 -3.660 5.417 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -15.116 -4.100 5.281 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.048 -5.922 5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.629 -6.181 4.379 1.00 0.00 H new ATOM 55 N TRP A 4 -10.905 -3.998 3.008 1.00 0.00 N ATOM 56 CA TRP A 4 -9.553 -3.376 3.075 1.00 0.00 C ATOM 57 C TRP A 4 -8.631 -3.985 2.017 1.00 0.00 C ATOM 58 O TRP A 4 -7.466 -4.232 2.260 1.00 0.00 O ATOM 59 CB TRP A 4 -9.006 -3.651 4.477 1.00 0.00 C ATOM 60 CG TRP A 4 -9.625 -4.865 5.058 1.00 0.00 C ATOM 61 CD1 TRP A 4 -9.485 -6.105 4.570 1.00 0.00 C ATOM 62 CD2 TRP A 4 -10.488 -4.961 6.208 1.00 0.00 C ATOM 63 NE1 TRP A 4 -10.204 -6.982 5.370 1.00 0.00 N ATOM 64 CE2 TRP A 4 -10.843 -6.313 6.399 1.00 0.00 C ATOM 65 CE3 TRP A 4 -10.983 -4.004 7.097 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -11.670 -6.707 7.450 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -11.820 -4.387 8.157 1.00 0.00 C ATOM 68 CH2 TRP A 4 -12.162 -5.739 8.335 1.00 0.00 C ATOM 0 H TRP A 4 -10.954 -4.967 3.324 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.610 -2.305 2.881 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -7.924 -3.776 4.431 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.201 -2.794 5.122 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.908 -6.377 3.698 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -10.255 -7.989 5.219 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -10.721 -2.964 6.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -11.929 -7.747 7.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.202 -3.641 8.838 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -12.803 -6.031 9.153 1.00 0.00 H new ATOM 79 N LYS A 5 -9.142 -4.227 0.840 1.00 0.00 N ATOM 80 CA LYS A 5 -8.291 -4.818 -0.234 1.00 0.00 C ATOM 81 C LYS A 5 -7.460 -3.727 -0.911 1.00 0.00 C ATOM 82 O LYS A 5 -7.674 -3.393 -2.060 1.00 0.00 O ATOM 83 CB LYS A 5 -9.277 -5.434 -1.226 1.00 0.00 C ATOM 84 CG LYS A 5 -9.693 -6.824 -0.739 1.00 0.00 C ATOM 85 CD LYS A 5 -10.269 -7.623 -1.909 1.00 0.00 C ATOM 86 CE LYS A 5 -9.470 -8.915 -2.088 1.00 0.00 C ATOM 87 NZ LYS A 5 -10.431 -10.008 -1.777 1.00 0.00 N ATOM 0 H LYS A 5 -10.110 -4.042 0.576 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.589 -5.556 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.154 -4.795 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.819 -5.505 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.834 -7.345 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.434 -6.736 0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.318 -7.854 -1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.230 -7.030 -2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.086 -9.004 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.610 -8.943 -1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.956 -10.927 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.774 -9.901 -0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.236 -9.960 -2.434 1.00 0.00 H new ATOM 101 N TRP A 6 -6.515 -3.164 -0.210 1.00 0.00 N ATOM 102 CA TRP A 6 -5.671 -2.092 -0.814 1.00 0.00 C ATOM 103 C TRP A 6 -4.210 -2.546 -0.899 1.00 0.00 C ATOM 104 O TRP A 6 -3.684 -3.122 0.032 1.00 0.00 O ATOM 105 CB TRP A 6 -5.803 -0.905 0.134 1.00 0.00 C ATOM 106 CG TRP A 6 -6.079 0.326 -0.651 1.00 0.00 C ATOM 107 CD1 TRP A 6 -7.300 0.784 -0.993 1.00 0.00 C ATOM 108 CD2 TRP A 6 -5.122 1.257 -1.196 1.00 0.00 C ATOM 109 NE1 TRP A 6 -7.146 1.952 -1.723 1.00 0.00 N ATOM 110 CE2 TRP A 6 -5.812 2.284 -1.873 1.00 0.00 C ATOM 111 CE3 TRP A 6 -3.730 1.296 -1.158 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -5.129 3.327 -2.502 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -3.030 2.340 -1.785 1.00 0.00 C ATOM 114 CH2 TRP A 6 -3.730 3.356 -2.456 1.00 0.00 C ATOM 0 H TRP A 6 -6.290 -3.400 0.756 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.986 -1.845 -1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.608 -1.083 0.847 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.887 -0.783 0.712 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.241 0.318 -0.740 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.920 2.498 -2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.185 0.518 -0.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.674 4.103 -3.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.951 2.361 -1.751 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.190 4.159 -2.936 1.00 0.00 H new ATOM 125 N PRO A 7 -3.606 -2.266 -2.020 1.00 0.00 N ATOM 126 CA PRO A 7 -2.189 -2.643 -2.236 1.00 0.00 C ATOM 127 C PRO A 7 -1.271 -1.703 -1.452 1.00 0.00 C ATOM 128 O PRO A 7 -1.424 -0.499 -1.493 1.00 0.00 O ATOM 129 CB PRO A 7 -1.995 -2.463 -3.739 1.00 0.00 C ATOM 130 CG PRO A 7 -3.026 -1.459 -4.149 1.00 0.00 C ATOM 131 CD PRO A 7 -4.178 -1.577 -3.183 1.00 0.00 C ATOM 0 HA PRO A 7 -1.955 -3.654 -1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.989 -2.110 -3.967 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.130 -3.406 -4.269 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.610 -0.452 -4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.360 -1.646 -5.170 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.571 -0.597 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.003 -2.143 -3.615 1.00 0.00 H new ATOM 139 N TRP A 8 -0.318 -2.238 -0.739 1.00 0.00 N ATOM 140 CA TRP A 8 0.599 -1.362 0.041 1.00 0.00 C ATOM 141 C TRP A 8 1.578 -2.202 0.864 1.00 0.00 C ATOM 142 O TRP A 8 1.240 -2.725 1.906 1.00 0.00 O ATOM 143 CB TRP A 8 -0.309 -0.555 0.971 1.00 0.00 C ATOM 144 CG TRP A 8 -0.009 0.904 0.861 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.331 1.577 -0.266 1.00 0.00 C ATOM 146 CD2 TRP A 8 -0.032 1.879 1.924 1.00 0.00 C ATOM 147 NE1 TRP A 8 0.533 2.908 0.058 1.00 0.00 N ATOM 148 CE2 TRP A 8 0.319 3.142 1.402 1.00 0.00 C ATOM 149 CE3 TRP A 8 -0.319 1.774 3.287 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.383 4.273 2.217 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.260 2.906 4.114 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.093 4.155 3.580 1.00 0.00 C ATOM 0 H TRP A 8 -0.136 -3.239 -0.663 1.00 0.00 H new ATOM 0 HA TRP A 8 1.196 -0.723 -0.610 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.353 -0.737 0.717 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.169 -0.884 2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.428 1.147 -1.252 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.806 3.626 -0.613 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.588 0.816 3.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.654 5.231 1.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.487 2.816 5.166 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.141 5.023 4.220 1.00 0.00 H new ATOM 163 N TRP A 9 2.792 -2.318 0.407 1.00 0.00 N ATOM 164 CA TRP A 9 3.804 -3.104 1.160 1.00 0.00 C ATOM 165 C TRP A 9 4.961 -2.194 1.572 1.00 0.00 C ATOM 166 O TRP A 9 5.983 -2.150 0.915 1.00 0.00 O ATOM 167 CB TRP A 9 4.278 -4.184 0.188 1.00 0.00 C ATOM 168 CG TRP A 9 4.448 -5.471 0.919 1.00 0.00 C ATOM 169 CD1 TRP A 9 5.496 -6.321 0.800 1.00 0.00 C ATOM 170 CD2 TRP A 9 3.553 -6.060 1.884 1.00 0.00 C ATOM 171 NE1 TRP A 9 5.287 -7.400 1.642 1.00 0.00 N ATOM 172 CE2 TRP A 9 4.097 -7.282 2.335 1.00 0.00 C ATOM 173 CE3 TRP A 9 2.329 -5.642 2.400 1.00 0.00 C ATOM 174 CZ2 TRP A 9 3.437 -8.069 3.278 1.00 0.00 C ATOM 175 CZ3 TRP A 9 1.653 -6.423 3.351 1.00 0.00 C ATOM 176 CH2 TRP A 9 2.207 -7.637 3.790 1.00 0.00 C ATOM 0 H TRP A 9 3.128 -1.900 -0.461 1.00 0.00 H new ATOM 0 HA TRP A 9 3.400 -3.541 2.073 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.555 -4.305 -0.619 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.221 -3.887 -0.271 1.00 0.00 H new ATOM 0 HD1 TRP A 9 6.352 -6.180 0.156 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.931 -8.185 1.739 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.897 -4.710 2.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 3.869 -9.001 3.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.705 -6.090 3.746 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.685 -8.236 4.521 1.00 0.00 H new ATOM 187 N PRO A 10 4.754 -1.490 2.650 1.00 0.00 N ATOM 188 CA PRO A 10 5.785 -0.559 3.164 1.00 0.00 C ATOM 189 C PRO A 10 6.939 -1.336 3.802 1.00 0.00 C ATOM 190 O PRO A 10 7.007 -1.466 5.009 1.00 0.00 O ATOM 191 CB PRO A 10 5.037 0.262 4.211 1.00 0.00 C ATOM 192 CG PRO A 10 3.904 -0.610 4.650 1.00 0.00 C ATOM 193 CD PRO A 10 3.549 -1.498 3.487 1.00 0.00 C ATOM 0 HA PRO A 10 6.231 0.058 2.384 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.686 0.518 5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.673 1.200 3.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.191 -1.207 5.516 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.047 -0.006 4.949 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.300 -2.506 3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.684 -1.117 2.944 1.00 0.00 H new ATOM 201 N TRP A 11 7.829 -1.857 2.993 1.00 0.00 N ATOM 202 CA TRP A 11 8.994 -2.645 3.527 1.00 0.00 C ATOM 203 C TRP A 11 9.382 -2.173 4.925 1.00 0.00 C ATOM 204 O TRP A 11 9.335 -2.913 5.886 1.00 0.00 O ATOM 205 CB TRP A 11 10.181 -2.439 2.569 1.00 0.00 C ATOM 206 CG TRP A 11 9.853 -1.471 1.494 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.628 -0.156 1.659 1.00 0.00 C ATOM 208 CD2 TRP A 11 9.689 -1.749 0.097 1.00 0.00 C ATOM 209 NE1 TRP A 11 9.355 0.404 0.420 1.00 0.00 N ATOM 210 CE2 TRP A 11 9.382 -0.553 -0.580 1.00 0.00 C ATOM 211 CE3 TRP A 11 9.790 -2.927 -0.626 1.00 0.00 C ATOM 212 CZ2 TRP A 11 9.178 -0.532 -1.960 1.00 0.00 C ATOM 213 CZ3 TRP A 11 9.588 -2.927 -2.017 1.00 0.00 C ATOM 214 CH2 TRP A 11 9.282 -1.727 -2.684 1.00 0.00 C ATOM 0 H TRP A 11 7.802 -1.772 1.977 1.00 0.00 H new ATOM 0 HA TRP A 11 8.721 -3.698 3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.044 -2.082 3.130 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.462 -3.394 2.126 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.655 0.375 2.599 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.160 1.393 0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.025 -3.850 -0.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.943 0.394 -2.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.668 -3.849 -2.574 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.127 -1.727 -3.753 1.00 0.00 H new ATOM 225 N ARG A 12 9.757 -0.938 5.034 1.00 0.00 N ATOM 226 CA ARG A 12 10.146 -0.380 6.347 1.00 0.00 C ATOM 227 C ARG A 12 9.135 -0.797 7.415 1.00 0.00 C ATOM 228 O ARG A 12 7.970 -0.461 7.347 1.00 0.00 O ATOM 229 CB ARG A 12 10.117 1.129 6.130 1.00 0.00 C ATOM 230 CG ARG A 12 8.801 1.524 5.457 1.00 0.00 C ATOM 231 CD ARG A 12 8.110 2.611 6.283 1.00 0.00 C ATOM 232 NE ARG A 12 7.263 1.871 7.257 1.00 0.00 N ATOM 233 CZ ARG A 12 6.031 2.248 7.472 1.00 0.00 C ATOM 234 NH1 ARG A 12 5.784 3.450 7.916 1.00 0.00 N ATOM 235 NH2 ARG A 12 5.046 1.422 7.239 1.00 0.00 N ATOM 0 H ARG A 12 9.811 -0.281 4.256 1.00 0.00 H new ATOM 0 HA ARG A 12 11.120 -0.730 6.689 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.219 1.646 7.084 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.960 1.434 5.510 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.992 1.886 4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.151 0.654 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.838 3.243 6.792 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.508 3.264 5.652 1.00 0.00 H new ATOM 0 HE ARG A 12 7.645 1.068 7.757 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.553 4.096 8.095 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.822 3.744 8.084 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.239 0.483 6.889 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.084 1.716 7.407 1.00 0.00 H new ATOM 249 N ARG A 13 9.571 -1.529 8.400 1.00 0.00 N ATOM 250 CA ARG A 13 8.640 -1.975 9.468 1.00 0.00 C ATOM 251 C ARG A 13 8.881 -1.160 10.744 1.00 0.00 C ATOM 252 O ARG A 13 9.600 -1.584 11.627 1.00 0.00 O ATOM 253 CB ARG A 13 8.987 -3.451 9.675 1.00 0.00 C ATOM 254 CG ARG A 13 8.543 -3.903 11.065 1.00 0.00 C ATOM 255 CD ARG A 13 7.762 -5.213 10.948 1.00 0.00 C ATOM 256 NE ARG A 13 6.355 -4.796 10.689 1.00 0.00 N ATOM 257 CZ ARG A 13 5.394 -5.676 10.735 1.00 0.00 C ATOM 258 NH1 ARG A 13 5.657 -6.942 10.550 1.00 0.00 N ATOM 259 NH2 ARG A 13 4.168 -5.290 10.964 1.00 0.00 N ATOM 0 H ARG A 13 10.537 -1.838 8.511 1.00 0.00 H new ATOM 0 HA ARG A 13 7.590 -1.837 9.210 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.498 -4.058 8.913 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.061 -3.600 9.561 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.411 -4.041 11.709 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.921 -3.136 11.527 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.147 -5.832 10.137 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.838 -5.802 11.862 1.00 0.00 H new ATOM 0 HE ARG A 13 6.144 -3.821 10.476 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.615 -7.243 10.369 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.905 -7.630 10.586 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.963 -4.301 11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.415 -5.977 11.000 1.00 0.00 H new HETATM 273 N NH2 A 14 8.303 0.002 10.877 1.00 0.00 N TER 276 NH2 A 14