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+ -165:sc= -0.507 (180deg=-1.33!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -19.500 -3.018 0.251 1.00 0.00 N ATOM 2 CA ILE A 1 -19.323 -1.626 0.762 1.00 0.00 C ATOM 3 C ILE A 1 -17.865 -1.191 0.584 1.00 0.00 C ATOM 4 O ILE A 1 -17.129 -1.767 -0.192 1.00 0.00 O ATOM 5 CB ILE A 1 -19.691 -1.677 2.249 1.00 0.00 C ATOM 6 CG1 ILE A 1 -20.783 -2.727 2.492 1.00 0.00 C ATOM 7 CG2 ILE A 1 -20.212 -0.307 2.691 1.00 0.00 C ATOM 8 CD1 ILE A 1 -21.329 -2.576 3.914 1.00 0.00 C ATOM 0 H1 ILE A 1 -20.514 -3.219 0.135 1.00 0.00 H new ATOM 0 H2 ILE A 1 -19.021 -3.114 -0.667 1.00 0.00 H new ATOM 0 H3 ILE A 1 -19.089 -3.691 0.928 1.00 0.00 H new ATOM 0 HA ILE A 1 -19.946 -0.911 0.225 1.00 0.00 H new ATOM 0 HB ILE A 1 -18.803 -1.944 2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -21.588 -2.605 1.767 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -20.377 -3.729 2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -20.474 -0.341 3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -19.439 0.445 2.533 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -21.095 -0.048 2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -22.105 -3.322 4.087 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -20.521 -2.720 4.631 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -21.751 -1.578 4.038 1.00 0.00 H new ATOM 22 N LEU A 2 -17.442 -0.182 1.297 1.00 0.00 N ATOM 23 CA LEU A 2 -16.031 0.285 1.168 1.00 0.00 C ATOM 24 C LEU A 2 -15.082 -0.915 1.098 1.00 0.00 C ATOM 25 O LEU A 2 -15.230 -1.867 1.840 1.00 0.00 O ATOM 26 CB LEU A 2 -15.768 1.102 2.433 1.00 0.00 C ATOM 27 CG LEU A 2 -16.058 0.244 3.665 1.00 0.00 C ATOM 28 CD1 LEU A 2 -14.839 0.248 4.589 1.00 0.00 C ATOM 29 CD2 LEU A 2 -17.266 0.817 4.411 1.00 0.00 C ATOM 0 H LEU A 2 -18.012 0.339 1.963 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.870 0.871 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.733 1.443 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.397 1.992 2.441 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.273 -0.778 3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.046 -0.364 5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.979 -0.159 4.058 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.623 1.270 4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.474 0.206 5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.050 1.839 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.135 0.814 3.753 1.00 0.00 H new ATOM 41 N PRO A 3 -14.140 -0.827 0.202 1.00 0.00 N ATOM 42 CA PRO A 3 -13.153 -1.919 0.024 1.00 0.00 C ATOM 43 C PRO A 3 -12.190 -1.975 1.213 1.00 0.00 C ATOM 44 O PRO A 3 -12.236 -1.148 2.102 1.00 0.00 O ATOM 45 CB PRO A 3 -12.413 -1.529 -1.254 1.00 0.00 C ATOM 46 CG PRO A 3 -12.577 -0.047 -1.352 1.00 0.00 C ATOM 47 CD PRO A 3 -13.904 0.287 -0.722 1.00 0.00 C ATOM 0 HA PRO A 3 -13.615 -2.904 -0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.361 -1.808 -1.203 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.834 -2.032 -2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.765 0.467 -0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.551 0.277 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.869 1.242 -0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.694 0.362 -1.469 1.00 0.00 H new ATOM 55 N TRP A 4 -11.319 -2.944 1.230 1.00 0.00 N ATOM 56 CA TRP A 4 -10.348 -3.060 2.358 1.00 0.00 C ATOM 57 C TRP A 4 -9.212 -4.000 1.971 1.00 0.00 C ATOM 58 O TRP A 4 -8.761 -4.814 2.752 1.00 0.00 O ATOM 59 CB TRP A 4 -11.153 -3.638 3.518 1.00 0.00 C ATOM 60 CG TRP A 4 -10.318 -3.640 4.756 1.00 0.00 C ATOM 61 CD1 TRP A 4 -9.570 -4.681 5.188 1.00 0.00 C ATOM 62 CD2 TRP A 4 -10.131 -2.572 5.730 1.00 0.00 C ATOM 63 NE1 TRP A 4 -8.938 -4.320 6.365 1.00 0.00 N ATOM 64 CE2 TRP A 4 -9.253 -3.030 6.739 1.00 0.00 C ATOM 65 CE3 TRP A 4 -10.637 -1.263 5.832 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -8.887 -2.216 7.813 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -10.271 -0.443 6.911 1.00 0.00 C ATOM 68 CH2 TRP A 4 -9.398 -0.919 7.899 1.00 0.00 C ATOM 0 H TRP A 4 -11.236 -3.663 0.511 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.896 -2.103 2.618 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -12.056 -3.048 3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -11.473 -4.653 3.282 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.481 -5.638 4.695 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.315 -4.933 6.892 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.311 -0.887 5.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.214 -2.587 8.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -10.664 0.560 6.980 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.121 -0.283 8.727 1.00 0.00 H new ATOM 79 N LYS A 5 -8.758 -3.891 0.763 1.00 0.00 N ATOM 80 CA LYS A 5 -7.656 -4.769 0.288 1.00 0.00 C ATOM 81 C LYS A 5 -6.570 -3.938 -0.388 1.00 0.00 C ATOM 82 O LYS A 5 -5.753 -4.441 -1.135 1.00 0.00 O ATOM 83 CB LYS A 5 -8.319 -5.690 -0.720 1.00 0.00 C ATOM 84 CG LYS A 5 -8.514 -7.066 -0.093 1.00 0.00 C ATOM 85 CD LYS A 5 -9.983 -7.480 -0.211 1.00 0.00 C ATOM 86 CE LYS A 5 -10.164 -8.383 -1.433 1.00 0.00 C ATOM 87 NZ LYS A 5 -10.729 -9.652 -0.896 1.00 0.00 N ATOM 0 H LYS A 5 -9.105 -3.224 0.073 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.175 -5.314 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.280 -5.279 -1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.704 -5.770 -1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.878 -7.798 -0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.214 -7.045 0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.297 -8.004 0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.614 -6.596 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.835 -7.930 -2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.214 -8.557 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.881 -10.322 -1.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.065 -10.064 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.636 -9.457 -0.426 1.00 0.00 H new ATOM 101 N TRP A 6 -6.563 -2.675 -0.125 1.00 0.00 N ATOM 102 CA TRP A 6 -5.553 -1.780 -0.727 1.00 0.00 C ATOM 103 C TRP A 6 -4.166 -2.442 -0.692 1.00 0.00 C ATOM 104 O TRP A 6 -3.855 -3.175 0.227 1.00 0.00 O ATOM 105 CB TRP A 6 -5.613 -0.551 0.160 1.00 0.00 C ATOM 106 CG TRP A 6 -4.482 0.321 -0.164 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.248 0.150 0.290 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.472 1.480 -1.009 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.444 1.161 -0.220 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.169 2.013 -1.033 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.472 2.104 -1.742 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -2.868 3.154 -1.776 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -5.187 3.254 -2.497 1.00 0.00 C ATOM 114 CH2 TRP A 6 -3.882 3.780 -2.512 1.00 0.00 C ATOM 0 H TRP A 6 -7.228 -2.213 0.495 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.738 -1.546 -1.775 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.553 -0.021 0.008 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.577 -0.841 1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.922 -0.643 0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.449 1.262 -0.021 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.475 1.703 -1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.864 3.551 -1.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.969 3.734 -3.066 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.663 4.665 -3.090 1.00 0.00 H new ATOM 125 N PRO A 7 -3.388 -2.189 -1.716 1.00 0.00 N ATOM 126 CA PRO A 7 -2.041 -2.791 -1.830 1.00 0.00 C ATOM 127 C PRO A 7 -0.940 -1.910 -1.211 1.00 0.00 C ATOM 128 O PRO A 7 -1.211 -1.004 -0.463 1.00 0.00 O ATOM 129 CB PRO A 7 -1.873 -2.922 -3.345 1.00 0.00 C ATOM 130 CG PRO A 7 -2.786 -1.888 -3.955 1.00 0.00 C ATOM 131 CD PRO A 7 -3.678 -1.336 -2.866 1.00 0.00 C ATOM 0 HA PRO A 7 -1.951 -3.734 -1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.838 -2.750 -3.639 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.138 -3.924 -3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.202 -1.087 -4.409 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.387 -2.333 -4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.453 -0.290 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.730 -1.386 -3.146 1.00 0.00 H new ATOM 139 N TRP A 8 0.307 -2.183 -1.532 1.00 0.00 N ATOM 140 CA TRP A 8 1.445 -1.391 -0.985 1.00 0.00 C ATOM 141 C TRP A 8 1.114 -0.839 0.402 1.00 0.00 C ATOM 142 O TRP A 8 0.672 0.284 0.542 1.00 0.00 O ATOM 143 CB TRP A 8 1.667 -0.268 -1.990 1.00 0.00 C ATOM 144 CG TRP A 8 1.312 -0.741 -3.364 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.129 -0.523 -3.963 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.107 -1.525 -4.294 1.00 0.00 C ATOM 147 NE1 TRP A 8 0.148 -1.101 -5.220 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.349 -1.733 -5.469 1.00 0.00 C ATOM 149 CE3 TRP A 8 3.400 -2.062 -4.234 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.860 -2.450 -6.551 1.00 0.00 C ATOM 151 CZ3 TRP A 8 3.921 -2.787 -5.319 1.00 0.00 C ATOM 152 CH2 TRP A 8 3.151 -2.980 -6.476 1.00 0.00 C ATOM 0 H TRP A 8 0.582 -2.937 -2.162 1.00 0.00 H new ATOM 0 HA TRP A 8 2.340 -1.999 -0.857 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.058 0.596 -1.724 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.708 0.055 -1.964 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.702 0.016 -3.533 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.629 -1.064 -5.880 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.000 -1.918 -3.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.263 -2.594 -7.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.918 -3.197 -5.262 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.556 -3.538 -7.308 1.00 0.00 H new ATOM 163 N TRP A 9 1.320 -1.631 1.421 1.00 0.00 N ATOM 164 CA TRP A 9 1.017 -1.175 2.809 1.00 0.00 C ATOM 165 C TRP A 9 1.367 0.308 2.977 1.00 0.00 C ATOM 166 O TRP A 9 2.265 0.811 2.332 1.00 0.00 O ATOM 167 CB TRP A 9 1.880 -2.061 3.708 1.00 0.00 C ATOM 168 CG TRP A 9 2.097 -1.386 5.020 1.00 0.00 C ATOM 169 CD1 TRP A 9 3.003 -0.419 5.241 1.00 0.00 C ATOM 170 CD2 TRP A 9 1.409 -1.603 6.279 1.00 0.00 C ATOM 171 NE1 TRP A 9 2.933 -0.031 6.567 1.00 0.00 N ATOM 172 CE2 TRP A 9 1.960 -0.737 7.250 1.00 0.00 C ATOM 173 CE3 TRP A 9 0.373 -2.463 6.664 1.00 0.00 C ATOM 174 CZ2 TRP A 9 1.498 -0.728 8.565 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -0.099 -2.458 7.987 1.00 0.00 C ATOM 176 CH2 TRP A 9 0.465 -1.592 8.937 1.00 0.00 C ATOM 0 H TRP A 9 1.687 -2.580 1.351 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.041 -1.262 3.056 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.394 -3.025 3.860 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.838 -2.260 3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.677 -0.010 4.503 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.525 0.686 6.988 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.065 -3.134 5.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.935 -0.058 9.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.900 -3.123 8.275 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.101 -1.594 9.954 1.00 0.00 H new ATOM 187 N PRO A 10 0.629 0.960 3.837 1.00 0.00 N ATOM 188 CA PRO A 10 0.838 2.394 4.093 1.00 0.00 C ATOM 189 C PRO A 10 1.802 2.597 5.265 1.00 0.00 C ATOM 190 O PRO A 10 1.536 2.190 6.378 1.00 0.00 O ATOM 191 CB PRO A 10 -0.565 2.877 4.450 1.00 0.00 C ATOM 192 CG PRO A 10 -1.299 1.666 4.964 1.00 0.00 C ATOM 193 CD PRO A 10 -0.465 0.441 4.657 1.00 0.00 C ATOM 0 HA PRO A 10 1.278 2.929 3.252 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.528 3.661 5.206 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.067 3.298 3.579 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.468 1.751 6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.278 1.587 4.492 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.094 -0.029 5.568 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.043 -0.313 4.122 1.00 0.00 H new ATOM 201 N TRP A 11 2.920 3.221 5.022 1.00 0.00 N ATOM 202 CA TRP A 11 3.900 3.449 6.106 1.00 0.00 C ATOM 203 C TRP A 11 3.983 4.945 6.421 1.00 0.00 C ATOM 204 O TRP A 11 3.171 5.730 5.974 1.00 0.00 O ATOM 205 CB TRP A 11 5.205 2.927 5.527 1.00 0.00 C ATOM 206 CG TRP A 11 5.466 3.626 4.251 1.00 0.00 C ATOM 207 CD1 TRP A 11 5.937 4.877 4.132 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.255 3.132 2.914 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.047 5.186 2.786 1.00 0.00 N ATOM 210 CE2 TRP A 11 5.634 4.129 1.992 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.781 1.914 2.430 1.00 0.00 C ATOM 212 CZ2 TRP A 11 5.539 3.920 0.615 1.00 0.00 C ATOM 213 CZ3 TRP A 11 4.680 1.691 1.046 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.060 2.694 0.139 1.00 0.00 C ATOM 0 H TRP A 11 3.194 3.584 4.109 1.00 0.00 H new ATOM 0 HA TRP A 11 3.642 2.954 7.042 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.024 3.097 6.226 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.143 1.851 5.364 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.189 5.535 4.951 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.388 6.077 2.426 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.490 1.138 3.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.832 4.696 -0.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.309 0.746 0.679 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.983 2.519 -0.924 1.00 0.00 H new ATOM 225 N ARG A 12 4.955 5.341 7.186 1.00 0.00 N ATOM 226 CA ARG A 12 5.094 6.783 7.538 1.00 0.00 C ATOM 227 C ARG A 12 5.636 7.575 6.347 1.00 0.00 C ATOM 228 O ARG A 12 6.614 8.284 6.456 1.00 0.00 O ATOM 229 CB ARG A 12 6.095 6.808 8.693 1.00 0.00 C ATOM 230 CG ARG A 12 6.279 8.246 9.179 1.00 0.00 C ATOM 231 CD ARG A 12 6.904 8.238 10.576 1.00 0.00 C ATOM 232 NE ARG A 12 6.633 9.594 11.128 1.00 0.00 N ATOM 233 CZ ARG A 12 7.569 10.503 11.115 1.00 0.00 C ATOM 234 NH1 ARG A 12 8.765 10.217 11.552 1.00 0.00 N ATOM 235 NH2 ARG A 12 7.309 11.702 10.668 1.00 0.00 N ATOM 0 H ARG A 12 5.665 4.728 7.587 1.00 0.00 H new ATOM 0 HA ARG A 12 4.139 7.234 7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.739 6.180 9.510 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.051 6.398 8.368 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.917 8.796 8.487 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.317 8.759 9.202 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.462 7.462 11.201 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.974 8.038 10.528 1.00 0.00 H new ATOM 0 HE ARG A 12 5.715 9.812 11.516 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.969 9.282 11.904 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.496 10.929 11.541 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.374 11.928 10.329 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.041 12.412 10.658 1.00 0.00 H new ATOM 249 N ARG A 13 5.007 7.462 5.209 1.00 0.00 N ATOM 250 CA ARG A 13 5.493 8.214 4.018 1.00 0.00 C ATOM 251 C ARG A 13 5.473 9.718 4.301 1.00 0.00 C ATOM 252 O ARG A 13 4.509 10.396 4.002 1.00 0.00 O ATOM 253 CB ARG A 13 4.511 7.866 2.898 1.00 0.00 C ATOM 254 CG ARG A 13 4.893 8.630 1.629 1.00 0.00 C ATOM 255 CD ARG A 13 6.328 8.275 1.232 1.00 0.00 C ATOM 256 NE ARG A 13 6.642 9.168 0.082 1.00 0.00 N ATOM 257 CZ ARG A 13 7.817 9.731 -0.002 1.00 0.00 C ATOM 258 NH1 ARG A 13 8.196 10.592 0.902 1.00 0.00 N ATOM 259 NH2 ARG A 13 8.614 9.431 -0.993 1.00 0.00 N ATOM 0 H ARG A 13 4.181 6.884 5.053 1.00 0.00 H new ATOM 0 HA ARG A 13 6.518 7.952 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.526 6.793 2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.495 8.123 3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.208 8.378 0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.806 9.703 1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.018 8.439 2.059 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.411 7.225 0.951 1.00 0.00 H new ATOM 0 HE ARG A 13 5.941 9.339 -0.638 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.574 10.826 1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.114 11.031 0.835 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.318 8.758 -1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.532 9.870 -1.060 1.00 0.00 H new HETATM 273 N NH2 A 14 6.505 10.272 4.874 1.00 0.00 N TER 276 NH2 A 14