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+ 145:sc= -0.627 (180deg=-2.1!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -18.993 0.337 3.783 1.00 0.00 N ATOM 2 CA ILE A 1 -17.939 1.372 3.990 1.00 0.00 C ATOM 3 C ILE A 1 -16.712 1.057 3.131 1.00 0.00 C ATOM 4 O ILE A 1 -16.603 -0.007 2.555 1.00 0.00 O ATOM 5 CB ILE A 1 -17.587 1.290 5.476 1.00 0.00 C ATOM 6 CG1 ILE A 1 -17.424 -0.178 5.881 1.00 0.00 C ATOM 7 CG2 ILE A 1 -18.707 1.923 6.302 1.00 0.00 C ATOM 8 CD1 ILE A 1 -16.355 -0.290 6.969 1.00 0.00 C ATOM 0 H1 ILE A 1 -19.499 0.173 4.677 1.00 0.00 H new ATOM 0 H2 ILE A 1 -19.665 0.665 3.060 1.00 0.00 H new ATOM 0 H3 ILE A 1 -18.551 -0.550 3.468 1.00 0.00 H new ATOM 0 HA ILE A 1 -18.279 2.368 3.706 1.00 0.00 H new ATOM 0 HB ILE A 1 -16.655 1.824 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -18.372 -0.573 6.245 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -17.141 -0.776 5.015 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -18.456 1.864 7.361 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -18.825 2.968 6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -19.640 1.389 6.120 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -16.238 -1.334 7.258 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -15.407 0.089 6.588 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -16.657 0.295 7.838 1.00 0.00 H new ATOM 22 N LEU A 2 -15.791 1.979 3.038 1.00 0.00 N ATOM 23 CA LEU A 2 -14.568 1.738 2.217 1.00 0.00 C ATOM 24 C LEU A 2 -14.066 0.305 2.411 1.00 0.00 C ATOM 25 O LEU A 2 -14.028 -0.196 3.516 1.00 0.00 O ATOM 26 CB LEU A 2 -13.537 2.740 2.740 1.00 0.00 C ATOM 27 CG LEU A 2 -13.100 2.337 4.150 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.935 1.351 4.062 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.656 3.583 4.919 1.00 0.00 C ATOM 0 H LEU A 2 -15.833 2.890 3.496 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.759 1.863 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.674 2.770 2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.964 3.743 2.753 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.935 1.866 4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.624 1.064 5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.250 0.464 3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.099 1.821 3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.344 3.298 5.924 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.821 4.053 4.399 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.486 4.287 4.982 1.00 0.00 H new ATOM 41 N PRO A 3 -13.696 -0.309 1.318 1.00 0.00 N ATOM 42 CA PRO A 3 -13.188 -1.702 1.361 1.00 0.00 C ATOM 43 C PRO A 3 -11.779 -1.737 1.961 1.00 0.00 C ATOM 44 O PRO A 3 -11.303 -0.761 2.504 1.00 0.00 O ATOM 45 CB PRO A 3 -13.164 -2.117 -0.107 1.00 0.00 C ATOM 46 CG PRO A 3 -13.050 -0.836 -0.872 1.00 0.00 C ATOM 47 CD PRO A 3 -13.716 0.234 -0.045 1.00 0.00 C ATOM 0 HA PRO A 3 -13.797 -2.364 1.977 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.323 -2.777 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.070 -2.659 -0.378 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.004 -0.588 -1.054 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.531 -0.925 -1.846 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.177 1.179 -0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.734 0.425 -0.384 1.00 0.00 H new ATOM 55 N TRP A 4 -11.108 -2.851 1.864 1.00 0.00 N ATOM 56 CA TRP A 4 -9.728 -2.942 2.426 1.00 0.00 C ATOM 57 C TRP A 4 -8.911 -3.977 1.661 1.00 0.00 C ATOM 58 O TRP A 4 -8.484 -4.977 2.204 1.00 0.00 O ATOM 59 CB TRP A 4 -9.880 -3.375 3.879 1.00 0.00 C ATOM 60 CG TRP A 4 -11.058 -4.275 4.029 1.00 0.00 C ATOM 61 CD1 TRP A 4 -11.020 -5.623 3.983 1.00 0.00 C ATOM 62 CD2 TRP A 4 -12.446 -3.907 4.240 1.00 0.00 C ATOM 63 NE1 TRP A 4 -12.303 -6.111 4.162 1.00 0.00 N ATOM 64 CE2 TRP A 4 -13.219 -5.089 4.326 1.00 0.00 C ATOM 65 CE3 TRP A 4 -13.099 -2.672 4.368 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -14.598 -5.044 4.532 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -14.487 -2.621 4.574 1.00 0.00 C ATOM 68 CH2 TRP A 4 -15.235 -3.806 4.658 1.00 0.00 C ATOM 0 H TRP A 4 -11.454 -3.702 1.421 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.211 -1.986 2.346 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.977 -3.888 4.209 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.999 -2.499 4.516 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -10.135 -6.222 3.831 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -12.543 -7.102 4.172 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -12.531 -1.755 4.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -15.169 -5.959 4.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -14.982 -1.666 4.668 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -16.302 -3.761 4.820 1.00 0.00 H new ATOM 79 N LYS A 5 -8.694 -3.743 0.406 1.00 0.00 N ATOM 80 CA LYS A 5 -7.904 -4.709 -0.408 1.00 0.00 C ATOM 81 C LYS A 5 -6.761 -3.989 -1.119 1.00 0.00 C ATOM 82 O LYS A 5 -6.136 -4.514 -2.016 1.00 0.00 O ATOM 83 CB LYS A 5 -8.893 -5.269 -1.425 1.00 0.00 C ATOM 84 CG LYS A 5 -9.288 -6.697 -1.036 1.00 0.00 C ATOM 85 CD LYS A 5 -8.032 -7.531 -0.778 1.00 0.00 C ATOM 86 CE LYS A 5 -7.999 -8.719 -1.742 1.00 0.00 C ATOM 87 NZ LYS A 5 -8.605 -9.847 -0.982 1.00 0.00 N ATOM 0 H LYS A 5 -9.029 -2.922 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.456 -5.493 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.780 -4.636 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.447 -5.264 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.914 -6.680 -0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.879 -7.150 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.141 -6.917 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.024 -7.885 0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.563 -8.506 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.979 -8.952 -2.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.618 -10.700 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.043 -10.031 -0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.578 -9.600 -0.710 1.00 0.00 H new ATOM 101 N TRP A 6 -6.495 -2.788 -0.715 1.00 0.00 N ATOM 102 CA TRP A 6 -5.408 -2.001 -1.335 1.00 0.00 C ATOM 103 C TRP A 6 -4.047 -2.666 -1.073 1.00 0.00 C ATOM 104 O TRP A 6 -3.872 -3.343 -0.080 1.00 0.00 O ATOM 105 CB TRP A 6 -5.517 -0.657 -0.640 1.00 0.00 C ATOM 106 CG TRP A 6 -4.415 0.202 -1.083 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.183 0.163 -0.590 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.434 1.211 -2.100 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.412 1.114 -1.241 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.155 1.793 -2.192 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.445 1.667 -2.936 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -2.886 2.814 -3.104 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -5.192 2.694 -3.862 1.00 0.00 C ATOM 114 CH2 TRP A 6 -3.911 3.269 -3.945 1.00 0.00 C ATOM 0 H TRP A 6 -6.995 -2.309 0.034 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.489 -1.919 -2.419 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.474 -0.190 -0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.480 -0.789 0.441 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.838 -0.500 0.190 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.427 1.290 -1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.431 1.230 -2.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.899 3.249 -3.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.982 3.042 -4.511 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.718 4.059 -4.655 1.00 0.00 H new ATOM 125 N PRO A 7 -3.136 -2.476 -1.997 1.00 0.00 N ATOM 126 CA PRO A 7 -1.792 -3.093 -1.893 1.00 0.00 C ATOM 127 C PRO A 7 -0.767 -2.204 -1.167 1.00 0.00 C ATOM 128 O PRO A 7 -1.103 -1.213 -0.568 1.00 0.00 O ATOM 129 CB PRO A 7 -1.404 -3.279 -3.358 1.00 0.00 C ATOM 130 CG PRO A 7 -2.194 -2.250 -4.129 1.00 0.00 C ATOM 131 CD PRO A 7 -3.268 -1.692 -3.220 1.00 0.00 C ATOM 0 HA PRO A 7 -1.806 -4.011 -1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.333 -3.135 -3.500 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.638 -4.287 -3.699 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.539 -1.451 -4.476 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.643 -2.701 -5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.119 -0.629 -3.031 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.260 -1.801 -3.659 1.00 0.00 H new ATOM 139 N TRP A 8 0.493 -2.572 -1.237 1.00 0.00 N ATOM 140 CA TRP A 8 1.577 -1.792 -0.579 1.00 0.00 C ATOM 141 C TRP A 8 1.064 -1.040 0.648 1.00 0.00 C ATOM 142 O TRP A 8 0.696 0.115 0.577 1.00 0.00 O ATOM 143 CB TRP A 8 2.068 -0.831 -1.654 1.00 0.00 C ATOM 144 CG TRP A 8 2.096 -1.536 -2.973 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.178 -1.383 -3.944 1.00 0.00 C ATOM 146 CD2 TRP A 8 3.053 -2.513 -3.462 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.523 -2.184 -5.019 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.675 -2.903 -4.767 1.00 0.00 C ATOM 149 CE3 TRP A 8 4.206 -3.085 -2.908 1.00 0.00 C ATOM 150 CZ2 TRP A 8 3.418 -3.832 -5.498 1.00 0.00 C ATOM 151 CZ3 TRP A 8 4.960 -4.020 -3.636 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.565 -4.392 -4.930 1.00 0.00 C ATOM 0 H TRP A 8 0.816 -3.401 -1.736 1.00 0.00 H new ATOM 0 HA TRP A 8 2.374 -2.436 -0.208 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.413 0.038 -1.707 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.064 -0.465 -1.403 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.312 -0.740 -3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.993 -2.237 -5.889 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.518 -2.805 -1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.109 -4.115 -6.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.847 -4.454 -3.198 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.148 -5.111 -5.487 1.00 0.00 H new ATOM 163 N TRP A 9 1.037 -1.698 1.775 1.00 0.00 N ATOM 164 CA TRP A 9 0.548 -1.038 3.018 1.00 0.00 C ATOM 165 C TRP A 9 1.066 0.403 3.094 1.00 0.00 C ATOM 166 O TRP A 9 2.126 0.709 2.584 1.00 0.00 O ATOM 167 CB TRP A 9 1.095 -1.894 4.160 1.00 0.00 C ATOM 168 CG TRP A 9 1.115 -1.096 5.418 1.00 0.00 C ATOM 169 CD1 TRP A 9 2.064 -0.201 5.740 1.00 0.00 C ATOM 170 CD2 TRP A 9 0.159 -1.096 6.510 1.00 0.00 C ATOM 171 NE1 TRP A 9 1.768 0.342 6.977 1.00 0.00 N ATOM 172 CE2 TRP A 9 0.596 -0.179 7.492 1.00 0.00 C ATOM 173 CE3 TRP A 9 -1.029 -1.801 6.739 1.00 0.00 C ATOM 174 CZ2 TRP A 9 -0.125 0.030 8.668 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -1.763 -1.594 7.918 1.00 0.00 C ATOM 176 CH2 TRP A 9 -1.310 -0.681 8.883 1.00 0.00 C ATOM 0 H TRP A 9 1.334 -2.667 1.888 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.539 -0.971 3.058 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.477 -2.782 4.291 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.101 -2.239 3.920 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.919 0.053 5.131 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.343 1.040 7.450 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.383 -2.509 6.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.229 0.735 9.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -2.680 -2.140 8.083 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.876 -0.528 9.790 1.00 0.00 H new ATOM 187 N PRO A 10 0.287 1.246 3.723 1.00 0.00 N ATOM 188 CA PRO A 10 0.647 2.667 3.861 1.00 0.00 C ATOM 189 C PRO A 10 1.389 2.915 5.179 1.00 0.00 C ATOM 190 O PRO A 10 0.803 2.893 6.244 1.00 0.00 O ATOM 191 CB PRO A 10 -0.718 3.353 3.868 1.00 0.00 C ATOM 192 CG PRO A 10 -1.699 2.313 4.345 1.00 0.00 C ATOM 193 CD PRO A 10 -0.998 0.972 4.364 1.00 0.00 C ATOM 0 HA PRO A 10 1.312 3.028 3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.716 4.220 4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.981 3.711 2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.065 2.564 5.341 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.566 2.279 3.686 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.868 0.602 5.381 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.564 0.216 3.820 1.00 0.00 H new ATOM 201 N TRP A 11 2.670 3.152 5.117 1.00 0.00 N ATOM 202 CA TRP A 11 3.443 3.404 6.354 1.00 0.00 C ATOM 203 C TRP A 11 3.734 4.901 6.478 1.00 0.00 C ATOM 204 O TRP A 11 3.207 5.707 5.739 1.00 0.00 O ATOM 205 CB TRP A 11 4.723 2.603 6.163 1.00 0.00 C ATOM 206 CG TRP A 11 5.365 3.022 4.896 1.00 0.00 C ATOM 207 CD1 TRP A 11 6.038 4.168 4.707 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.384 2.314 3.643 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.489 4.205 3.396 1.00 0.00 N ATOM 210 CE2 TRP A 11 6.106 3.073 2.699 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.846 1.090 3.252 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.287 2.622 1.391 1.00 0.00 C ATOM 213 CZ3 TRP A 11 5.022 0.624 1.939 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.743 1.389 1.008 1.00 0.00 C ATOM 0 H TRP A 11 3.213 3.181 4.254 1.00 0.00 H new ATOM 0 HA TRP A 11 2.917 3.113 7.263 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.400 2.768 7.001 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.500 1.536 6.138 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.201 4.933 5.451 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.034 4.969 2.997 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.290 0.496 3.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.841 3.218 0.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.601 -0.326 1.644 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.878 1.028 -0.001 1.00 0.00 H new ATOM 225 N ARG A 12 4.573 5.271 7.404 1.00 0.00 N ATOM 226 CA ARG A 12 4.918 6.706 7.595 1.00 0.00 C ATOM 227 C ARG A 12 3.695 7.597 7.345 1.00 0.00 C ATOM 228 O ARG A 12 3.702 8.448 6.481 1.00 0.00 O ATOM 229 CB ARG A 12 6.005 6.976 6.562 1.00 0.00 C ATOM 230 CG ARG A 12 6.399 8.447 6.623 1.00 0.00 C ATOM 231 CD ARG A 12 6.567 8.993 5.203 1.00 0.00 C ATOM 232 NE ARG A 12 5.648 10.162 5.130 1.00 0.00 N ATOM 233 CZ ARG A 12 6.056 11.339 5.517 1.00 0.00 C ATOM 234 NH1 ARG A 12 6.558 11.495 6.712 1.00 0.00 N ATOM 235 NH2 ARG A 12 5.965 12.360 4.709 1.00 0.00 N ATOM 0 H ARG A 12 5.041 4.630 8.045 1.00 0.00 H new ATOM 0 HA ARG A 12 5.249 6.922 8.611 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.873 6.346 6.757 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.646 6.724 5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.636 9.016 7.154 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.329 8.562 7.180 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.599 9.289 5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.309 8.241 4.458 1.00 0.00 H new ATOM 0 HE ARG A 12 4.699 10.042 4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.631 10.697 7.343 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.877 12.415 7.015 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.575 12.238 3.775 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.284 13.280 5.012 1.00 0.00 H new ATOM 249 N ARG A 13 2.647 7.400 8.097 1.00 0.00 N ATOM 250 CA ARG A 13 1.420 8.229 7.909 1.00 0.00 C ATOM 251 C ARG A 13 0.983 8.204 6.437 1.00 0.00 C ATOM 252 O ARG A 13 1.685 7.696 5.586 1.00 0.00 O ATOM 253 CB ARG A 13 1.823 9.643 8.378 1.00 0.00 C ATOM 254 CG ARG A 13 1.959 10.608 7.191 1.00 0.00 C ATOM 255 CD ARG A 13 2.126 12.037 7.712 1.00 0.00 C ATOM 256 NE ARG A 13 0.770 12.643 7.618 1.00 0.00 N ATOM 257 CZ ARG A 13 0.187 13.106 8.690 1.00 0.00 C ATOM 258 NH1 ARG A 13 -0.437 12.292 9.497 1.00 0.00 N ATOM 259 NH2 ARG A 13 0.228 14.383 8.955 1.00 0.00 N ATOM 0 H ARG A 13 2.586 6.699 8.836 1.00 0.00 H new ATOM 0 HA ARG A 13 0.565 7.860 8.475 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.076 10.024 9.075 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.768 9.593 8.919 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.817 10.330 6.579 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.078 10.543 6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.490 12.042 8.739 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.849 12.593 7.115 1.00 0.00 H new ATOM 0 HE ARG A 13 0.296 12.696 6.716 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.469 11.294 9.290 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.893 12.654 10.335 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.716 15.019 8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.228 14.745 9.793 1.00 0.00 H new HETATM 273 N NH2 A 14 -0.162 8.734 6.102 1.00 0.00 N TER 276 NH2 A 14