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+ -167:sc= -2.24! (180deg=-2.92!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -18.151 1.104 4.488 1.00 0.00 N ATOM 2 CA ILE A 1 -17.131 2.194 4.479 1.00 0.00 C ATOM 3 C ILE A 1 -15.929 1.773 3.628 1.00 0.00 C ATOM 4 O ILE A 1 -15.984 0.801 2.902 1.00 0.00 O ATOM 5 CB ILE A 1 -16.713 2.388 5.943 1.00 0.00 C ATOM 6 CG1 ILE A 1 -17.903 2.126 6.875 1.00 0.00 C ATOM 7 CG2 ILE A 1 -16.228 3.824 6.147 1.00 0.00 C ATOM 8 CD1 ILE A 1 -19.017 3.132 6.583 1.00 0.00 C ATOM 0 H1 ILE A 1 -19.045 1.469 4.874 1.00 0.00 H new ATOM 0 H2 ILE A 1 -18.305 0.765 3.517 1.00 0.00 H new ATOM 0 H3 ILE A 1 -17.814 0.318 5.080 1.00 0.00 H new ATOM 0 HA ILE A 1 -17.524 3.118 4.054 1.00 0.00 H new ATOM 0 HB ILE A 1 -15.913 1.685 6.176 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -18.271 1.110 6.734 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -17.588 2.209 7.915 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -15.931 3.963 7.186 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -15.375 4.016 5.497 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -17.033 4.518 5.904 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -19.861 2.943 7.247 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -18.646 4.144 6.747 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -19.340 3.027 5.547 1.00 0.00 H new ATOM 22 N LEU A 2 -14.846 2.499 3.709 1.00 0.00 N ATOM 23 CA LEU A 2 -13.639 2.148 2.905 1.00 0.00 C ATOM 24 C LEU A 2 -13.432 0.630 2.875 1.00 0.00 C ATOM 25 O LEU A 2 -13.548 -0.033 3.886 1.00 0.00 O ATOM 26 CB LEU A 2 -12.476 2.831 3.626 1.00 0.00 C ATOM 27 CG LEU A 2 -12.312 2.224 5.021 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.110 1.278 5.029 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.088 3.340 6.042 1.00 0.00 C ATOM 0 H LEU A 2 -14.745 3.324 4.300 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.730 2.471 1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.557 2.707 3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.661 3.902 3.704 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.213 1.669 5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.994 0.846 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.270 0.481 4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.209 1.832 4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.971 2.906 7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.188 3.897 5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.945 4.014 6.039 1.00 0.00 H new ATOM 41 N PRO A 3 -13.125 0.136 1.705 1.00 0.00 N ATOM 42 CA PRO A 3 -12.889 -1.319 1.529 1.00 0.00 C ATOM 43 C PRO A 3 -11.533 -1.712 2.118 1.00 0.00 C ATOM 44 O PRO A 3 -10.903 -0.944 2.819 1.00 0.00 O ATOM 45 CB PRO A 3 -12.895 -1.499 0.013 1.00 0.00 C ATOM 46 CG PRO A 3 -12.513 -0.162 -0.540 1.00 0.00 C ATOM 47 CD PRO A 3 -12.971 0.878 0.450 1.00 0.00 C ATOM 0 HA PRO A 3 -13.631 -1.940 2.031 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.188 -2.270 -0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.878 -1.807 -0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.435 -0.102 -0.690 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.980 -0.000 -1.512 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.242 1.682 0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.910 1.336 0.140 1.00 0.00 H new ATOM 55 N TRP A 4 -11.077 -2.904 1.842 1.00 0.00 N ATOM 56 CA TRP A 4 -9.756 -3.341 2.390 1.00 0.00 C ATOM 57 C TRP A 4 -9.054 -4.265 1.397 1.00 0.00 C ATOM 58 O TRP A 4 -8.737 -5.398 1.700 1.00 0.00 O ATOM 59 CB TRP A 4 -10.040 -4.103 3.692 1.00 0.00 C ATOM 60 CG TRP A 4 -11.510 -4.328 3.883 1.00 0.00 C ATOM 61 CD1 TRP A 4 -12.220 -5.339 3.332 1.00 0.00 C ATOM 62 CD2 TRP A 4 -12.451 -3.541 4.665 1.00 0.00 C ATOM 63 NE1 TRP A 4 -13.540 -5.225 3.732 1.00 0.00 N ATOM 64 CE2 TRP A 4 -13.732 -4.131 4.554 1.00 0.00 C ATOM 65 CE3 TRP A 4 -12.319 -2.385 5.452 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -14.844 -3.592 5.203 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -13.434 -1.838 6.107 1.00 0.00 C ATOM 68 CH2 TRP A 4 -14.694 -2.442 5.983 1.00 0.00 C ATOM 0 H TRP A 4 -11.558 -3.593 1.264 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.110 -2.482 2.569 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -9.523 -5.062 3.675 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.643 -3.542 4.538 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -11.822 -6.108 2.686 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.280 -5.869 3.454 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.353 -1.913 5.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -15.812 -4.060 5.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.321 -0.948 6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -15.548 -2.018 6.490 1.00 0.00 H new ATOM 79 N LYS A 5 -8.811 -3.787 0.217 1.00 0.00 N ATOM 80 CA LYS A 5 -8.131 -4.630 -0.806 1.00 0.00 C ATOM 81 C LYS A 5 -6.939 -3.886 -1.400 1.00 0.00 C ATOM 82 O LYS A 5 -6.375 -4.284 -2.400 1.00 0.00 O ATOM 83 CB LYS A 5 -9.192 -4.885 -1.870 1.00 0.00 C ATOM 84 CG LYS A 5 -9.594 -6.359 -1.842 1.00 0.00 C ATOM 85 CD LYS A 5 -10.972 -6.529 -2.485 1.00 0.00 C ATOM 86 CE LYS A 5 -10.905 -7.609 -3.569 1.00 0.00 C ATOM 87 NZ LYS A 5 -12.081 -7.352 -4.447 1.00 0.00 N ATOM 0 H LYS A 5 -9.053 -2.845 -0.090 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.742 -5.558 -0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.063 -4.255 -1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.807 -4.620 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.856 -6.958 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.614 -6.721 -0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.706 -6.805 -1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.301 -5.585 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.973 -7.547 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.949 -8.607 -3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.101 -8.054 -5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.955 -7.425 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.009 -6.397 -4.853 1.00 0.00 H new ATOM 101 N TRP A 6 -6.560 -2.809 -0.789 1.00 0.00 N ATOM 102 CA TRP A 6 -5.418 -2.017 -1.292 1.00 0.00 C ATOM 103 C TRP A 6 -4.088 -2.727 -0.994 1.00 0.00 C ATOM 104 O TRP A 6 -3.959 -3.409 0.004 1.00 0.00 O ATOM 105 CB TRP A 6 -5.528 -0.717 -0.522 1.00 0.00 C ATOM 106 CG TRP A 6 -4.386 0.135 -0.867 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.180 0.048 -0.316 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.331 1.184 -1.842 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.357 1.007 -0.889 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.038 1.742 -1.844 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.289 1.694 -2.705 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -2.704 2.793 -2.697 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -4.970 2.752 -3.574 1.00 0.00 C ATOM 114 CH2 TRP A 6 -3.677 3.303 -3.567 1.00 0.00 C ATOM 0 H TRP A 6 -7.001 -2.438 0.052 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.439 -1.872 -2.372 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.463 -0.212 -0.766 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.542 -0.913 0.550 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.888 -0.654 0.451 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.379 1.151 -0.639 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.285 1.276 -2.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.707 3.209 -2.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.719 3.142 -4.247 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.434 4.119 -4.232 1.00 0.00 H new ATOM 125 N PRO A 7 -3.146 -2.557 -1.892 1.00 0.00 N ATOM 126 CA PRO A 7 -1.819 -3.205 -1.754 1.00 0.00 C ATOM 127 C PRO A 7 -0.791 -2.310 -1.041 1.00 0.00 C ATOM 128 O PRO A 7 -1.125 -1.309 -0.453 1.00 0.00 O ATOM 129 CB PRO A 7 -1.418 -3.426 -3.211 1.00 0.00 C ATOM 130 CG PRO A 7 -2.167 -2.385 -4.009 1.00 0.00 C ATOM 131 CD PRO A 7 -3.224 -1.770 -3.118 1.00 0.00 C ATOM 0 HA PRO A 7 -1.856 -4.111 -1.149 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.341 -3.317 -3.341 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.679 -4.432 -3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.482 -1.618 -4.370 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.628 -2.839 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.024 -0.715 -2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.214 -1.831 -3.570 1.00 0.00 H new ATOM 139 N TRP A 8 0.471 -2.673 -1.112 1.00 0.00 N ATOM 140 CA TRP A 8 1.550 -1.876 -0.477 1.00 0.00 C ATOM 141 C TRP A 8 1.056 -1.114 0.753 1.00 0.00 C ATOM 142 O TRP A 8 0.652 0.030 0.668 1.00 0.00 O ATOM 143 CB TRP A 8 2.003 -0.930 -1.573 1.00 0.00 C ATOM 144 CG TRP A 8 2.163 -1.700 -2.844 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.335 -1.622 -3.902 1.00 0.00 C ATOM 146 CD2 TRP A 8 3.183 -2.673 -3.191 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.795 -2.469 -4.894 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.936 -3.140 -4.501 1.00 0.00 C ATOM 149 CE3 TRP A 8 4.293 -3.181 -2.504 1.00 0.00 C ATOM 150 CZ2 TRP A 8 3.765 -4.083 -5.109 1.00 0.00 C ATOM 151 CZ3 TRP A 8 5.133 -4.131 -3.108 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.869 -4.580 -4.410 1.00 0.00 C ATOM 0 H TRP A 8 0.796 -3.509 -1.597 1.00 0.00 H new ATOM 0 HA TRP A 8 2.358 -2.505 -0.105 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.274 -0.131 -1.706 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.946 -0.458 -1.297 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.455 -0.999 -3.966 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.347 -2.584 -5.803 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.505 -2.839 -1.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.556 -4.426 -6.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.985 -4.517 -2.568 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.518 -5.309 -4.872 1.00 0.00 H new ATOM 163 N TRP A 9 1.090 -1.746 1.891 1.00 0.00 N ATOM 164 CA TRP A 9 0.632 -1.075 3.140 1.00 0.00 C ATOM 165 C TRP A 9 1.090 0.388 3.163 1.00 0.00 C ATOM 166 O TRP A 9 2.108 0.729 2.594 1.00 0.00 O ATOM 167 CB TRP A 9 1.272 -1.876 4.271 1.00 0.00 C ATOM 168 CG TRP A 9 1.265 -1.064 5.518 1.00 0.00 C ATOM 169 CD1 TRP A 9 2.159 -0.104 5.814 1.00 0.00 C ATOM 170 CD2 TRP A 9 0.333 -1.117 6.627 1.00 0.00 C ATOM 171 NE1 TRP A 9 1.845 0.435 7.049 1.00 0.00 N ATOM 172 CE2 TRP A 9 0.721 -0.159 7.590 1.00 0.00 C ATOM 173 CE3 TRP A 9 -0.800 -1.898 6.885 1.00 0.00 C ATOM 174 CZ2 TRP A 9 0.007 0.014 8.777 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -1.526 -1.729 8.076 1.00 0.00 C ATOM 176 CH2 TRP A 9 -1.121 -0.776 9.021 1.00 0.00 C ATOM 0 H TRP A 9 1.417 -2.705 2.012 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.454 -1.053 3.227 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.726 -2.806 4.427 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.294 -2.147 4.006 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.987 0.197 5.190 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.377 1.178 7.503 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.118 -2.636 6.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.323 0.751 9.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -2.399 -2.336 8.264 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.680 -0.652 9.937 1.00 0.00 H new ATOM 187 N PRO A 10 0.305 1.212 3.813 1.00 0.00 N ATOM 188 CA PRO A 10 0.605 2.652 3.907 1.00 0.00 C ATOM 189 C PRO A 10 1.374 2.974 5.196 1.00 0.00 C ATOM 190 O PRO A 10 0.849 2.857 6.286 1.00 0.00 O ATOM 191 CB PRO A 10 -0.789 3.275 3.944 1.00 0.00 C ATOM 192 CG PRO A 10 -1.705 2.200 4.479 1.00 0.00 C ATOM 193 CD PRO A 10 -0.935 0.898 4.519 1.00 0.00 C ATOM 0 HA PRO A 10 1.231 3.018 3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.806 4.158 4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.101 3.596 2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.058 2.463 5.476 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.586 2.101 3.845 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.743 0.577 5.543 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.483 0.093 4.029 1.00 0.00 H new ATOM 201 N TRP A 11 2.609 3.385 5.080 1.00 0.00 N ATOM 202 CA TRP A 11 3.403 3.717 6.285 1.00 0.00 C ATOM 203 C TRP A 11 3.745 5.210 6.281 1.00 0.00 C ATOM 204 O TRP A 11 3.171 5.988 5.543 1.00 0.00 O ATOM 205 CB TRP A 11 4.655 2.864 6.153 1.00 0.00 C ATOM 206 CG TRP A 11 5.397 3.275 4.942 1.00 0.00 C ATOM 207 CD1 TRP A 11 6.200 4.348 4.844 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.399 2.633 3.657 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.716 4.396 3.558 1.00 0.00 N ATOM 210 CE2 TRP A 11 6.243 3.349 2.785 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.748 1.496 3.183 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.437 2.943 1.465 1.00 0.00 C ATOM 213 CZ3 TRP A 11 4.931 1.076 1.856 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.777 1.799 0.996 1.00 0.00 C ATOM 0 H TRP A 11 3.100 3.504 4.194 1.00 0.00 H new ATOM 0 HA TRP A 11 2.875 3.521 7.218 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.283 2.980 7.036 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.386 1.810 6.089 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.408 5.054 5.634 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.362 5.111 3.224 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.099 0.935 3.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.089 3.504 0.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.421 0.195 1.495 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.918 1.473 -0.024 1.00 0.00 H new ATOM 225 N ARG A 12 4.672 5.615 7.096 1.00 0.00 N ATOM 226 CA ARG A 12 5.054 7.058 7.148 1.00 0.00 C ATOM 227 C ARG A 12 5.832 7.447 5.888 1.00 0.00 C ATOM 228 O ARG A 12 6.928 7.967 5.960 1.00 0.00 O ATOM 229 CB ARG A 12 5.941 7.185 8.387 1.00 0.00 C ATOM 230 CG ARG A 12 6.368 8.644 8.562 1.00 0.00 C ATOM 231 CD ARG A 12 7.895 8.743 8.492 1.00 0.00 C ATOM 232 NE ARG A 12 8.213 10.110 8.989 1.00 0.00 N ATOM 233 CZ ARG A 12 9.038 10.265 9.991 1.00 0.00 C ATOM 234 NH1 ARG A 12 10.193 9.660 9.986 1.00 0.00 N ATOM 235 NH2 ARG A 12 8.704 11.026 10.998 1.00 0.00 N ATOM 0 H ARG A 12 5.188 5.009 7.734 1.00 0.00 H new ATOM 0 HA ARG A 12 4.185 7.714 7.198 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.401 6.845 9.270 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.819 6.548 8.285 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.917 9.261 7.785 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.012 9.026 9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.369 7.979 9.108 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.254 8.600 7.473 1.00 0.00 H new ATOM 0 HE ARG A 12 7.787 10.925 8.548 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.454 9.065 9.200 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.836 9.782 10.768 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.800 11.499 11.002 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.347 11.148 11.780 1.00 0.00 H new ATOM 249 N ARG A 13 5.274 7.202 4.735 1.00 0.00 N ATOM 250 CA ARG A 13 5.983 7.558 3.471 1.00 0.00 C ATOM 251 C ARG A 13 5.944 9.073 3.249 1.00 0.00 C ATOM 252 O ARG A 13 6.965 9.699 3.037 1.00 0.00 O ATOM 253 CB ARG A 13 5.213 6.838 2.364 1.00 0.00 C ATOM 254 CG ARG A 13 6.182 6.425 1.253 1.00 0.00 C ATOM 255 CD ARG A 13 6.416 7.608 0.310 1.00 0.00 C ATOM 256 NE ARG A 13 7.610 7.225 -0.495 1.00 0.00 N ATOM 257 CZ ARG A 13 8.804 7.584 -0.106 1.00 0.00 C ATOM 258 NH1 ARG A 13 8.992 8.023 1.108 1.00 0.00 N ATOM 259 NH2 ARG A 13 9.813 7.499 -0.934 1.00 0.00 N ATOM 0 H ARG A 13 4.358 6.771 4.612 1.00 0.00 H new ATOM 0 HA ARG A 13 7.033 7.266 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.711 5.959 2.768 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.438 7.491 1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.128 6.098 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.776 5.579 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.549 7.783 -0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.593 8.528 0.867 1.00 0.00 H new ATOM 0 HE ARG A 13 7.495 6.682 -1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.206 8.086 1.755 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.925 8.303 1.410 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.667 7.153 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.746 7.779 -0.631 1.00 0.00 H new HETATM 273 N NH2 A 14 4.797 9.696 3.287 1.00 0.00 N TER 276 NH2 A 14