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+ 148:sc= -0.587 (180deg=-1.95!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -18.350 2.069 1.907 1.00 0.00 N ATOM 2 CA ILE A 1 -17.087 2.863 1.886 1.00 0.00 C ATOM 3 C ILE A 1 -15.958 2.046 1.252 1.00 0.00 C ATOM 4 O ILE A 1 -16.087 0.859 1.030 1.00 0.00 O ATOM 5 CB ILE A 1 -16.774 3.159 3.353 1.00 0.00 C ATOM 6 CG1 ILE A 1 -16.985 1.893 4.188 1.00 0.00 C ATOM 7 CG2 ILE A 1 -17.703 4.263 3.862 1.00 0.00 C ATOM 8 CD1 ILE A 1 -16.012 1.891 5.367 1.00 0.00 C ATOM 0 H1 ILE A 1 -18.912 2.332 2.742 1.00 0.00 H new ATOM 0 H2 ILE A 1 -18.898 2.266 1.045 1.00 0.00 H new ATOM 0 H3 ILE A 1 -18.122 1.055 1.948 1.00 0.00 H new ATOM 0 HA ILE A 1 -17.187 3.777 1.300 1.00 0.00 H new ATOM 0 HB ILE A 1 -15.738 3.485 3.442 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -18.012 1.851 4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -16.828 1.008 3.572 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -17.479 4.473 4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -17.553 5.166 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -18.739 3.937 3.771 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -16.162 0.990 5.961 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -14.988 1.913 4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -16.191 2.769 5.988 1.00 0.00 H new ATOM 22 N LEU A 2 -14.852 2.676 0.963 1.00 0.00 N ATOM 23 CA LEU A 2 -13.710 1.939 0.346 1.00 0.00 C ATOM 24 C LEU A 2 -13.539 0.568 1.004 1.00 0.00 C ATOM 25 O LEU A 2 -13.746 0.417 2.191 1.00 0.00 O ATOM 26 CB LEU A 2 -12.486 2.818 0.612 1.00 0.00 C ATOM 27 CG LEU A 2 -12.247 2.916 2.120 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.015 2.091 2.495 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.017 4.379 2.504 1.00 0.00 C ATOM 0 H LEU A 2 -14.689 3.669 1.127 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.863 1.759 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.609 2.397 0.121 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.640 3.812 0.192 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.117 2.532 2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.844 2.160 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.177 1.049 2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.144 2.475 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.847 4.451 3.578 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.146 4.762 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.894 4.968 2.236 1.00 0.00 H new ATOM 41 N PRO A 3 -13.166 -0.390 0.201 1.00 0.00 N ATOM 42 CA PRO A 3 -12.961 -1.772 0.701 1.00 0.00 C ATOM 43 C PRO A 3 -11.673 -1.860 1.525 1.00 0.00 C ATOM 44 O PRO A 3 -11.071 -0.861 1.862 1.00 0.00 O ATOM 45 CB PRO A 3 -12.847 -2.600 -0.576 1.00 0.00 C ATOM 46 CG PRO A 3 -12.381 -1.639 -1.623 1.00 0.00 C ATOM 47 CD PRO A 3 -12.900 -0.277 -1.238 1.00 0.00 C ATOM 0 HA PRO A 3 -13.762 -2.114 1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.141 -3.421 -0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.806 -3.043 -0.846 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.293 -1.633 -1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.753 -1.929 -2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.168 0.503 -1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.804 -0.023 -1.792 1.00 0.00 H new ATOM 55 N TRP A 4 -11.245 -3.050 1.848 1.00 0.00 N ATOM 56 CA TRP A 4 -9.993 -3.205 2.650 1.00 0.00 C ATOM 57 C TRP A 4 -9.052 -4.180 1.949 1.00 0.00 C ATOM 58 O TRP A 4 -8.555 -5.119 2.540 1.00 0.00 O ATOM 59 CB TRP A 4 -10.399 -3.776 4.016 1.00 0.00 C ATOM 60 CG TRP A 4 -11.889 -3.785 4.186 1.00 0.00 C ATOM 61 CD1 TRP A 4 -12.726 -4.692 3.634 1.00 0.00 C ATOM 62 CD2 TRP A 4 -12.723 -2.863 4.944 1.00 0.00 C ATOM 63 NE1 TRP A 4 -14.023 -4.388 4.007 1.00 0.00 N ATOM 64 CE2 TRP A 4 -14.073 -3.269 4.814 1.00 0.00 C ATOM 65 CE3 TRP A 4 -12.444 -1.727 5.723 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -15.109 -2.570 5.437 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -13.484 -1.022 6.351 1.00 0.00 C ATOM 68 CH2 TRP A 4 -14.814 -1.443 6.208 1.00 0.00 C ATOM 0 H TRP A 4 -11.707 -3.923 1.592 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.482 -2.249 2.762 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.014 -4.791 4.117 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.945 -3.183 4.809 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.430 -5.519 3.005 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.842 -4.925 3.721 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.423 -1.394 5.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.132 -2.898 5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.258 -0.151 6.948 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -15.609 -0.897 6.693 1.00 0.00 H new ATOM 79 N LYS A 5 -8.814 -3.968 0.693 1.00 0.00 N ATOM 80 CA LYS A 5 -7.912 -4.883 -0.063 1.00 0.00 C ATOM 81 C LYS A 5 -6.840 -4.085 -0.800 1.00 0.00 C ATOM 82 O LYS A 5 -6.183 -4.575 -1.697 1.00 0.00 O ATOM 83 CB LYS A 5 -8.822 -5.592 -1.057 1.00 0.00 C ATOM 84 CG LYS A 5 -9.048 -7.037 -0.609 1.00 0.00 C ATOM 85 CD LYS A 5 -10.234 -7.628 -1.373 1.00 0.00 C ATOM 86 CE LYS A 5 -9.748 -8.771 -2.267 1.00 0.00 C ATOM 87 NZ LYS A 5 -10.506 -8.614 -3.538 1.00 0.00 N ATOM 0 H LYS A 5 -9.204 -3.198 0.150 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.391 -5.582 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.776 -5.070 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.375 -5.575 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.152 -7.630 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.239 -7.071 0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.985 -7.994 -0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.711 -6.857 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.673 -8.709 -2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.942 -9.741 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.227 -9.363 -4.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.526 -8.684 -3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.296 -7.685 -3.955 1.00 0.00 H new ATOM 101 N TRP A 6 -6.666 -2.860 -0.421 1.00 0.00 N ATOM 102 CA TRP A 6 -5.654 -2.000 -1.070 1.00 0.00 C ATOM 103 C TRP A 6 -4.254 -2.617 -0.912 1.00 0.00 C ATOM 104 O TRP A 6 -3.989 -3.310 0.050 1.00 0.00 O ATOM 105 CB TRP A 6 -5.776 -0.691 -0.316 1.00 0.00 C ATOM 106 CG TRP A 6 -4.723 0.223 -0.768 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.468 0.202 -0.335 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.821 1.277 -1.736 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.758 1.207 -0.976 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.565 1.903 -1.858 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.883 1.737 -2.503 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -3.372 2.974 -2.732 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -5.706 2.812 -3.389 1.00 0.00 C ATOM 114 CH2 TRP A 6 -4.449 3.432 -3.503 1.00 0.00 C ATOM 0 H TRP A 6 -7.193 -2.409 0.327 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.804 -1.877 -2.143 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.757 -0.248 -0.488 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.688 -0.865 0.756 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.066 -0.484 0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.770 1.407 -0.818 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.851 1.265 -2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.403 3.445 -2.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.536 3.163 -3.984 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.314 4.260 -4.184 1.00 0.00 H new ATOM 125 N PRO A 7 -3.413 -2.372 -1.887 1.00 0.00 N ATOM 126 CA PRO A 7 -2.043 -2.938 -1.884 1.00 0.00 C ATOM 127 C PRO A 7 -1.004 -2.023 -1.211 1.00 0.00 C ATOM 128 O PRO A 7 -1.336 -1.057 -0.566 1.00 0.00 O ATOM 129 CB PRO A 7 -1.750 -3.084 -3.376 1.00 0.00 C ATOM 130 CG PRO A 7 -2.629 -2.072 -4.072 1.00 0.00 C ATOM 131 CD PRO A 7 -3.651 -1.564 -3.080 1.00 0.00 C ATOM 0 HA PRO A 7 -1.983 -3.865 -1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.697 -2.897 -3.587 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.970 -4.095 -3.720 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.028 -1.247 -4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.126 -2.527 -4.929 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.517 -0.502 -2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.667 -1.691 -3.453 1.00 0.00 H new ATOM 139 N TRP A 8 0.261 -2.339 -1.378 1.00 0.00 N ATOM 140 CA TRP A 8 1.363 -1.534 -0.781 1.00 0.00 C ATOM 141 C TRP A 8 0.912 -0.825 0.498 1.00 0.00 C ATOM 142 O TRP A 8 0.502 0.319 0.477 1.00 0.00 O ATOM 143 CB TRP A 8 1.747 -0.535 -1.864 1.00 0.00 C ATOM 144 CG TRP A 8 1.673 -1.201 -3.201 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.668 -1.047 -4.080 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.610 -2.135 -3.807 1.00 0.00 C ATOM 147 NE1 TRP A 8 0.932 -1.808 -5.205 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.121 -2.499 -5.083 1.00 0.00 C ATOM 149 CE3 TRP A 8 3.826 -2.686 -3.379 1.00 0.00 C ATOM 150 CZ2 TRP A 8 2.819 -3.382 -5.908 1.00 0.00 C ATOM 151 CZ3 TRP A 8 4.531 -3.577 -4.204 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.029 -3.924 -5.467 1.00 0.00 C ATOM 0 H TRP A 8 0.577 -3.144 -1.919 1.00 0.00 H new ATOM 0 HA TRP A 8 2.206 -2.158 -0.483 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.077 0.324 -1.836 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.755 -0.160 -1.687 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.205 -0.429 -3.932 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.324 -1.853 -6.023 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.223 -2.424 -2.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.427 -3.644 -6.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.466 -3.998 -3.864 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.577 -4.609 -6.097 1.00 0.00 H new ATOM 163 N TRP A 9 0.984 -1.503 1.608 1.00 0.00 N ATOM 164 CA TRP A 9 0.560 -0.882 2.892 1.00 0.00 C ATOM 165 C TRP A 9 1.168 0.519 3.034 1.00 0.00 C ATOM 166 O TRP A 9 2.247 0.780 2.544 1.00 0.00 O ATOM 167 CB TRP A 9 1.072 -1.825 3.978 1.00 0.00 C ATOM 168 CG TRP A 9 1.121 -1.103 5.279 1.00 0.00 C ATOM 169 CD1 TRP A 9 2.120 -0.293 5.669 1.00 0.00 C ATOM 170 CD2 TRP A 9 0.146 -1.100 6.353 1.00 0.00 C ATOM 171 NE1 TRP A 9 1.834 0.202 6.928 1.00 0.00 N ATOM 172 CE2 TRP A 9 0.621 -0.270 7.393 1.00 0.00 C ATOM 173 CE3 TRP A 9 -1.091 -1.736 6.520 1.00 0.00 C ATOM 174 CZ2 TRP A 9 -0.110 -0.078 8.566 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -1.833 -1.549 7.698 1.00 0.00 C ATOM 176 CH2 TRP A 9 -1.342 -0.721 8.719 1.00 0.00 C ATOM 0 H TRP A 9 1.319 -2.464 1.681 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.520 -0.753 2.955 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.420 -2.695 4.057 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.064 -2.193 3.717 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.004 -0.065 5.092 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.441 0.835 7.448 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.476 -2.374 5.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.272 0.561 9.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -2.785 -2.044 7.818 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.916 -0.580 9.623 1.00 0.00 H new ATOM 187 N PRO A 10 0.441 1.379 3.701 1.00 0.00 N ATOM 188 CA PRO A 10 0.889 2.766 3.912 1.00 0.00 C ATOM 189 C PRO A 10 1.631 2.895 5.247 1.00 0.00 C ATOM 190 O PRO A 10 1.046 2.775 6.305 1.00 0.00 O ATOM 191 CB PRO A 10 -0.426 3.539 3.948 1.00 0.00 C ATOM 192 CG PRO A 10 -1.476 2.543 4.373 1.00 0.00 C ATOM 193 CD PRO A 10 -0.864 1.159 4.323 1.00 0.00 C ATOM 0 HA PRO A 10 1.581 3.122 3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.371 4.372 4.649 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.659 3.960 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.827 2.767 5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.342 2.599 3.714 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.765 0.729 5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.475 0.472 3.738 1.00 0.00 H new ATOM 201 N TRP A 11 2.914 3.135 5.209 1.00 0.00 N ATOM 202 CA TRP A 11 3.686 3.268 6.464 1.00 0.00 C ATOM 203 C TRP A 11 4.084 4.731 6.673 1.00 0.00 C ATOM 204 O TRP A 11 3.606 5.618 5.994 1.00 0.00 O ATOM 205 CB TRP A 11 4.906 2.390 6.237 1.00 0.00 C ATOM 206 CG TRP A 11 5.593 2.838 5.006 1.00 0.00 C ATOM 207 CD1 TRP A 11 6.365 3.933 4.901 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.566 2.222 3.705 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.834 4.022 3.599 1.00 0.00 N ATOM 210 CE2 TRP A 11 6.361 2.979 2.821 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.929 1.078 3.226 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.518 2.606 1.485 1.00 0.00 C ATOM 213 CZ3 TRP A 11 5.078 0.692 1.884 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.873 1.455 1.014 1.00 0.00 C ATOM 0 H TRP A 11 3.458 3.244 4.353 1.00 0.00 H new ATOM 0 HA TRP A 11 3.128 2.971 7.352 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.581 2.454 7.090 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.608 1.346 6.144 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.584 4.628 5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.449 4.761 3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.318 0.486 3.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.130 3.199 0.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.580 -0.194 1.520 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.987 1.155 -0.017 1.00 0.00 H new ATOM 225 N ARG A 12 4.946 4.988 7.609 1.00 0.00 N ATOM 226 CA ARG A 12 5.379 6.378 7.883 1.00 0.00 C ATOM 227 C ARG A 12 6.286 6.895 6.759 1.00 0.00 C ATOM 228 O ARG A 12 7.381 7.365 6.998 1.00 0.00 O ATOM 229 CB ARG A 12 6.147 6.258 9.196 1.00 0.00 C ATOM 230 CG ARG A 12 7.542 5.685 8.939 1.00 0.00 C ATOM 231 CD ARG A 12 7.968 4.822 10.128 1.00 0.00 C ATOM 232 NE ARG A 12 9.053 5.594 10.796 1.00 0.00 N ATOM 233 CZ ARG A 12 10.269 5.120 10.824 1.00 0.00 C ATOM 234 NH1 ARG A 12 10.954 5.014 9.718 1.00 0.00 N ATOM 235 NH2 ARG A 12 10.801 4.753 11.958 1.00 0.00 N ATOM 0 H ARG A 12 5.376 4.281 8.206 1.00 0.00 H new ATOM 0 HA ARG A 12 4.549 7.082 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.229 7.237 9.669 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.603 5.614 9.887 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.539 5.089 8.026 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.257 6.494 8.789 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.134 4.646 10.807 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.323 3.845 9.800 1.00 0.00 H new ATOM 0 HE ARG A 12 8.846 6.493 11.231 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.539 5.302 8.832 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.904 4.644 9.740 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.267 4.836 12.823 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.751 4.383 11.979 1.00 0.00 H new ATOM 249 N ARG A 13 5.838 6.815 5.537 1.00 0.00 N ATOM 250 CA ARG A 13 6.673 7.304 4.401 1.00 0.00 C ATOM 251 C ARG A 13 6.926 8.807 4.541 1.00 0.00 C ATOM 252 O ARG A 13 6.352 9.605 3.830 1.00 0.00 O ATOM 253 CB ARG A 13 5.845 7.014 3.149 1.00 0.00 C ATOM 254 CG ARG A 13 6.700 7.252 1.903 1.00 0.00 C ATOM 255 CD ARG A 13 6.172 8.473 1.147 1.00 0.00 C ATOM 256 NE ARG A 13 6.618 8.277 -0.260 1.00 0.00 N ATOM 257 CZ ARG A 13 6.186 7.253 -0.944 1.00 0.00 C ATOM 258 NH1 ARG A 13 4.905 7.023 -1.036 1.00 0.00 N ATOM 259 NH2 ARG A 13 7.037 6.457 -1.533 1.00 0.00 N ATOM 0 H ARG A 13 4.930 6.432 5.274 1.00 0.00 H new ATOM 0 HA ARG A 13 7.649 6.820 4.366 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.489 5.984 3.167 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.964 7.656 3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.740 7.409 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.675 6.373 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.086 8.538 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.572 9.398 1.563 1.00 0.00 H new ATOM 0 HE ARG A 13 7.261 8.943 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.241 7.644 -0.573 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.568 6.223 -1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.038 6.636 -1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.700 5.656 -2.068 1.00 0.00 H new HETATM 273 N NH2 A 14 7.773 9.230 5.441 1.00 0.00 N TER 276 NH2 A 14