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+ -164:sc= -0.232 (180deg=-0.662) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.726 -2.546 2.357 1.00 0.00 N ATOM 2 CA VAL A 1 7.039 -2.579 3.673 1.00 0.00 C ATOM 3 C VAL A 1 7.351 -1.316 4.477 1.00 0.00 C ATOM 4 O VAL A 1 7.718 -1.382 5.651 1.00 0.00 O ATOM 5 CB VAL A 1 7.453 -3.825 4.484 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.578 -3.987 5.719 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.391 -5.072 3.614 1.00 0.00 C ATOM 0 H1 VAL A 1 7.302 -3.256 1.726 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.622 -1.601 1.935 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.736 -2.758 2.487 1.00 0.00 H new ATOM 0 HA VAL A 1 5.967 -2.626 3.484 1.00 0.00 H new ATOM 0 HB VAL A 1 8.482 -3.687 4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.891 -4.872 6.273 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.679 -3.107 6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.537 -4.098 5.415 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.686 -5.941 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.374 -5.210 3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.069 -4.959 2.768 1.00 0.00 H new ATOM 19 N ARG A 2 7.204 -0.162 3.829 1.00 0.00 N ATOM 20 CA ARG A 2 7.466 1.121 4.475 1.00 0.00 C ATOM 21 C ARG A 2 6.819 2.274 3.708 1.00 0.00 C ATOM 22 O ARG A 2 6.195 3.149 4.308 1.00 0.00 O ATOM 23 CB ARG A 2 8.976 1.362 4.636 1.00 0.00 C ATOM 24 CG ARG A 2 9.859 0.513 3.728 1.00 0.00 C ATOM 25 CD ARG A 2 9.639 0.823 2.257 1.00 0.00 C ATOM 26 NE ARG A 2 10.515 0.029 1.399 1.00 0.00 N ATOM 27 CZ ARG A 2 10.485 0.071 0.071 1.00 0.00 C ATOM 28 NH1 ARG A 2 9.612 0.850 -0.552 1.00 0.00 N ATOM 29 NH2 ARG A 2 11.326 -0.670 -0.637 1.00 0.00 N ATOM 0 H ARG A 2 6.905 -0.090 2.857 1.00 0.00 H new ATOM 0 HA ARG A 2 7.017 1.083 5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.185 2.414 4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.252 1.168 5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.906 0.683 3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.655 -0.542 3.909 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.599 0.627 1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.818 1.883 2.078 1.00 0.00 H new ATOM 0 HE ARG A 2 11.189 -0.594 1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.961 1.420 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.592 0.880 -1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.997 -1.274 -0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.302 -0.636 -1.656 1.00 0.00 H new ATOM 43 N ARG A 3 6.953 2.268 2.384 1.00 0.00 N ATOM 44 CA ARG A 3 6.357 3.313 1.557 1.00 0.00 C ATOM 45 C ARG A 3 4.954 2.907 1.132 1.00 0.00 C ATOM 46 O ARG A 3 4.002 3.678 1.261 1.00 0.00 O ATOM 47 CB ARG A 3 7.215 3.590 0.321 1.00 0.00 C ATOM 48 CG ARG A 3 8.627 4.051 0.644 1.00 0.00 C ATOM 49 CD ARG A 3 9.381 4.450 -0.614 1.00 0.00 C ATOM 50 NE ARG A 3 9.389 3.380 -1.608 1.00 0.00 N ATOM 51 CZ ARG A 3 9.984 3.475 -2.793 1.00 0.00 C ATOM 52 NH1 ARG A 3 10.619 4.588 -3.135 1.00 0.00 N ATOM 53 NH2 ARG A 3 9.943 2.455 -3.638 1.00 0.00 N ATOM 0 H ARG A 3 7.466 1.556 1.864 1.00 0.00 H new ATOM 0 HA ARG A 3 6.304 4.226 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.268 2.684 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.725 4.350 -0.287 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.587 4.897 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.165 3.252 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.924 5.341 -1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.407 4.712 -0.355 1.00 0.00 H new ATOM 0 HE ARG A 3 8.910 2.509 -1.380 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.652 5.376 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.074 4.656 -4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.455 1.598 -3.379 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.399 2.527 -4.547 1.00 0.00 H new ATOM 67 N PHE A 4 4.838 1.680 0.633 1.00 0.00 N ATOM 68 CA PHE A 4 3.559 1.141 0.193 1.00 0.00 C ATOM 69 C PHE A 4 3.694 -0.326 -0.205 1.00 0.00 C ATOM 70 O PHE A 4 4.698 -0.737 -0.787 1.00 0.00 O ATOM 71 CB PHE A 4 2.981 1.965 -0.963 1.00 0.00 C ATOM 72 CG PHE A 4 3.889 2.096 -2.158 1.00 0.00 C ATOM 73 CD1 PHE A 4 4.112 1.022 -3.007 1.00 0.00 C ATOM 74 CD2 PHE A 4 4.508 3.304 -2.439 1.00 0.00 C ATOM 75 CE1 PHE A 4 4.938 1.150 -4.108 1.00 0.00 C ATOM 76 CE2 PHE A 4 5.333 3.438 -3.539 1.00 0.00 C ATOM 77 CZ PHE A 4 5.549 2.360 -4.375 1.00 0.00 C ATOM 0 H PHE A 4 5.622 1.037 0.523 1.00 0.00 H new ATOM 0 HA PHE A 4 2.865 1.204 1.031 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.044 1.509 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.740 2.963 -0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.635 0.074 -2.805 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.343 4.151 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.106 0.305 -4.759 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.809 4.385 -3.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.194 2.463 -5.235 1.00 0.00 H new ATOM 87 N PRO A 5 2.677 -1.138 0.120 1.00 0.00 N ATOM 88 CA PRO A 5 2.669 -2.564 -0.190 1.00 0.00 C ATOM 89 C PRO A 5 2.292 -2.836 -1.648 1.00 0.00 C ATOM 90 O PRO A 5 3.124 -2.708 -2.547 1.00 0.00 O ATOM 91 CB PRO A 5 1.616 -3.115 0.776 1.00 0.00 C ATOM 92 CG PRO A 5 0.653 -1.990 0.968 1.00 0.00 C ATOM 93 CD PRO A 5 1.451 -0.718 0.823 1.00 0.00 C ATOM 0 HA PRO A 5 3.649 -3.028 -0.074 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.121 -3.994 0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.066 -3.417 1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.147 -2.033 0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.183 -2.044 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.903 0.033 0.254 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.679 -0.278 1.794 1.00 0.00 H new ATOM 101 N TRP A 6 1.036 -3.211 -1.869 1.00 0.00 N ATOM 102 CA TRP A 6 0.530 -3.509 -3.205 1.00 0.00 C ATOM 103 C TRP A 6 -0.972 -3.753 -3.133 1.00 0.00 C ATOM 104 O TRP A 6 -1.734 -3.339 -4.006 1.00 0.00 O ATOM 105 CB TRP A 6 1.248 -4.731 -3.779 1.00 0.00 C ATOM 106 CG TRP A 6 1.166 -5.935 -2.891 1.00 0.00 C ATOM 107 CD1 TRP A 6 1.859 -6.146 -1.733 1.00 0.00 C ATOM 108 CD2 TRP A 6 0.358 -7.099 -3.095 1.00 0.00 C ATOM 109 NE1 TRP A 6 1.523 -7.367 -1.200 1.00 0.00 N ATOM 110 CE2 TRP A 6 0.605 -7.972 -2.019 1.00 0.00 C ATOM 111 CE3 TRP A 6 -0.554 -7.486 -4.082 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -0.026 -9.208 -1.903 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -1.179 -8.713 -3.965 1.00 0.00 C ATOM 114 CH2 TRP A 6 -0.913 -9.561 -2.883 1.00 0.00 C ATOM 0 H TRP A 6 0.342 -3.317 -1.129 1.00 0.00 H new ATOM 0 HA TRP A 6 0.720 -2.662 -3.864 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.818 -4.974 -4.750 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.296 -4.483 -3.948 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.567 -5.455 -1.300 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.896 -7.759 -0.336 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.766 -6.838 -4.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.177 -9.864 -1.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.885 -9.023 -4.721 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.418 -10.513 -2.821 1.00 0.00 H new ATOM 125 N TRP A 7 -1.374 -4.419 -2.060 1.00 0.00 N ATOM 126 CA TRP A 7 -2.773 -4.732 -1.798 1.00 0.00 C ATOM 127 C TRP A 7 -3.512 -3.507 -1.276 1.00 0.00 C ATOM 128 O TRP A 7 -4.681 -3.596 -0.901 1.00 0.00 O ATOM 129 CB TRP A 7 -2.839 -5.844 -0.744 1.00 0.00 C ATOM 130 CG TRP A 7 -1.973 -5.549 0.452 1.00 0.00 C ATOM 131 CD1 TRP A 7 -0.829 -6.202 0.810 1.00 0.00 C ATOM 132 CD2 TRP A 7 -2.171 -4.522 1.440 1.00 0.00 C ATOM 133 NE1 TRP A 7 -0.293 -5.633 1.941 1.00 0.00 N ATOM 134 CE2 TRP A 7 -1.100 -4.605 2.348 1.00 0.00 C ATOM 135 CE3 TRP A 7 -3.142 -3.537 1.642 1.00 0.00 C ATOM 136 CZ2 TRP A 7 -0.976 -3.740 3.434 1.00 0.00 C ATOM 137 CZ3 TRP A 7 -3.018 -2.682 2.716 1.00 0.00 C ATOM 138 CH2 TRP A 7 -1.942 -2.787 3.598 1.00 0.00 C ATOM 0 H TRP A 7 -0.735 -4.760 -1.342 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.245 -5.053 -2.727 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -3.871 -5.973 -0.419 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.526 -6.786 -1.193 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.406 -7.044 0.281 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.567 -5.929 2.402 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.979 -3.447 0.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.147 -3.820 4.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.765 -1.919 2.877 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.871 -2.100 4.428 1.00 0.00 H new ATOM 149 N TRP A 8 -2.806 -2.377 -1.199 1.00 0.00 N ATOM 150 CA TRP A 8 -3.370 -1.149 -0.662 1.00 0.00 C ATOM 151 C TRP A 8 -4.601 -0.667 -1.415 1.00 0.00 C ATOM 152 O TRP A 8 -5.415 -1.463 -1.885 1.00 0.00 O ATOM 153 CB TRP A 8 -2.297 -0.059 -0.621 1.00 0.00 C ATOM 154 CG TRP A 8 -1.434 0.014 -1.845 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.178 -0.490 -1.970 1.00 0.00 C ATOM 156 CD2 TRP A 8 -1.732 0.654 -3.092 1.00 0.00 C ATOM 157 NE1 TRP A 8 0.319 -0.228 -3.220 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.614 0.477 -3.928 1.00 0.00 C ATOM 159 CE3 TRP A 8 -2.833 1.352 -3.590 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.566 0.972 -5.226 1.00 0.00 C ATOM 161 CZ3 TRP A 8 -2.784 1.846 -4.878 1.00 0.00 C ATOM 162 CH2 TRP A 8 -1.658 1.653 -5.682 1.00 0.00 C ATOM 0 H TRP A 8 -1.837 -2.293 -1.505 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.708 -1.372 0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.783 0.906 -0.477 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.660 -0.227 0.247 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.353 -1.022 -1.194 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.235 -0.513 -3.566 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.709 1.503 -2.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.303 0.823 -5.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -3.630 2.391 -5.271 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.651 2.051 -6.686 1.00 0.00 H new ATOM 173 N ALA A 9 -4.735 0.654 -1.485 1.00 0.00 N ATOM 174 CA ALA A 9 -5.871 1.301 -2.138 1.00 0.00 C ATOM 175 C ALA A 9 -7.086 1.307 -1.217 1.00 0.00 C ATOM 176 O ALA A 9 -8.037 2.060 -1.431 1.00 0.00 O ATOM 177 CB ALA A 9 -6.205 0.634 -3.467 1.00 0.00 C ATOM 0 H ALA A 9 -4.059 1.308 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.590 2.333 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.055 1.141 -3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.344 0.696 -4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.456 -0.413 -3.296 1.00 0.00 H new ATOM 183 N PHE A 10 -7.041 0.468 -0.184 1.00 0.00 N ATOM 184 CA PHE A 10 -8.126 0.375 0.781 1.00 0.00 C ATOM 185 C PHE A 10 -7.914 1.372 1.913 1.00 0.00 C ATOM 186 O PHE A 10 -8.801 2.162 2.240 1.00 0.00 O ATOM 187 CB PHE A 10 -8.203 -1.045 1.345 1.00 0.00 C ATOM 188 CG PHE A 10 -9.339 -1.259 2.306 1.00 0.00 C ATOM 189 CD1 PHE A 10 -10.632 -0.890 1.970 1.00 0.00 C ATOM 190 CD2 PHE A 10 -9.112 -1.833 3.547 1.00 0.00 C ATOM 191 CE1 PHE A 10 -11.676 -1.089 2.852 1.00 0.00 C ATOM 192 CE2 PHE A 10 -10.152 -2.034 4.434 1.00 0.00 C ATOM 193 CZ PHE A 10 -11.436 -1.661 4.087 1.00 0.00 C ATOM 0 H PHE A 10 -6.259 -0.159 0.004 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.063 0.611 0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.302 -1.749 0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.265 -1.276 1.850 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.826 -0.441 1.007 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.110 -2.127 3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -12.679 -0.798 2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.961 -2.482 5.398 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.250 -1.816 4.779 1.00 0.00 H new ATOM 203 N LEU A 11 -6.725 1.328 2.501 1.00 0.00 N ATOM 204 CA LEU A 11 -6.373 2.223 3.594 1.00 0.00 C ATOM 205 C LEU A 11 -5.335 3.243 3.139 1.00 0.00 C ATOM 206 O LEU A 11 -5.347 4.397 3.569 1.00 0.00 O ATOM 207 CB LEU A 11 -5.859 1.417 4.796 1.00 0.00 C ATOM 208 CG LEU A 11 -4.670 0.482 4.529 1.00 0.00 C ATOM 209 CD1 LEU A 11 -3.359 1.254 4.517 1.00 0.00 C ATOM 210 CD2 LEU A 11 -4.625 -0.626 5.571 1.00 0.00 C ATOM 0 H LEU A 11 -5.985 0.678 2.237 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.266 2.766 3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.574 2.117 5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.683 0.820 5.185 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.806 0.033 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.534 0.567 4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.390 2.011 3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.212 1.737 5.483 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.777 -1.281 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.517 -0.188 6.563 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.548 -1.204 5.528 1.00 0.00 H new ATOM 222 N ARG A 12 -4.440 2.800 2.265 1.00 0.00 N ATOM 223 CA ARG A 12 -3.385 3.653 1.734 1.00 0.00 C ATOM 224 C ARG A 12 -3.962 4.776 0.873 1.00 0.00 C ATOM 225 O ARG A 12 -3.704 5.953 1.124 1.00 0.00 O ATOM 226 CB ARG A 12 -2.398 2.793 0.941 1.00 0.00 C ATOM 227 CG ARG A 12 -1.443 3.573 0.061 1.00 0.00 C ATOM 228 CD ARG A 12 -0.154 2.808 -0.174 1.00 0.00 C ATOM 229 NE ARG A 12 0.494 2.435 1.083 1.00 0.00 N ATOM 230 CZ ARG A 12 0.994 3.314 1.949 1.00 0.00 C ATOM 231 NH1 ARG A 12 0.945 4.613 1.686 1.00 0.00 N ATOM 232 NH2 ARG A 12 1.546 2.891 3.078 1.00 0.00 N ATOM 0 H ARG A 12 -4.425 1.845 1.906 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.858 4.129 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.817 2.192 1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.962 2.100 0.317 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.920 3.787 -0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.218 4.532 0.527 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.365 1.910 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.527 3.418 -0.767 1.00 0.00 H new ATOM 0 HE ARG A 12 0.567 1.443 1.309 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.523 4.942 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.329 5.283 2.352 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.587 1.893 3.283 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.929 3.564 3.742 1.00 0.00 H new ATOM 246 N ARG A 13 -4.754 4.411 -0.131 1.00 0.00 N ATOM 247 CA ARG A 13 -5.376 5.399 -1.010 1.00 0.00 C ATOM 248 C ARG A 13 -6.720 5.856 -0.455 1.00 0.00 C ATOM 249 O ARG A 13 -6.778 6.975 0.097 1.00 0.00 O ATOM 250 CB ARG A 13 -5.553 4.835 -2.422 1.00 0.00 C ATOM 251 CG ARG A 13 -4.357 5.070 -3.335 1.00 0.00 C ATOM 252 CD ARG A 13 -3.064 4.552 -2.725 1.00 0.00 C ATOM 253 NE ARG A 13 -1.923 4.729 -3.620 1.00 0.00 N ATOM 254 CZ ARG A 13 -1.459 5.915 -4.005 1.00 0.00 C ATOM 255 NH1 ARG A 13 -2.021 7.032 -3.560 1.00 0.00 N ATOM 256 NH2 ARG A 13 -0.426 5.985 -4.834 1.00 0.00 N ATOM 0 H ARG A 13 -4.980 3.442 -0.357 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.713 6.263 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.740 3.763 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.437 5.285 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.529 4.577 -4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.260 6.136 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.872 5.073 -1.787 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.175 3.495 -2.485 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.454 3.894 -3.971 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.813 6.984 -2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.661 7.938 -3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.012 5.130 -5.176 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.070 6.894 -5.129 1.00 0.00 H new HETATM 270 N NH2 A 14 -7.115 5.414 0.734 1.00 0.00 N TER 273 NH2 A 14