USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 hydrogens (0 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -105:sc= 1.22 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -6.514 0.706 -9.532 1.00 24.22 N ATOM 66 CA LYS A 5 -6.351 1.078 -10.932 1.00 3.40 C ATOM 67 C LYS A 5 -7.551 1.881 -11.425 1.00 5.15 C ATOM 68 O LYS A 5 -7.973 1.743 -12.573 1.00 54.22 O ATOM 69 CB LYS A 5 -6.170 -0.172 -11.796 1.00 55.31 C ATOM 70 CG LYS A 5 -6.735 -1.433 -11.166 1.00 61.20 C ATOM 71 CD LYS A 5 -7.099 -2.467 -12.218 1.00 60.22 C ATOM 72 CE LYS A 5 -5.883 -2.890 -13.029 1.00 13.51 C ATOM 73 NZ LYS A 5 -5.670 -4.363 -12.982 1.00 42.42 N ATOM 0 HA LYS A 5 -5.460 1.701 -11.015 1.00 3.40 H new ATOM 0 HB2 LYS A 5 -6.652 -0.010 -12.760 1.00 55.31 H new ATOM 0 HB3 LYS A 5 -5.108 -0.318 -11.991 1.00 55.31 H new ATOM 0 HG2 LYS A 5 -6.004 -1.856 -10.477 1.00 61.20 H new ATOM 0 HG3 LYS A 5 -7.619 -1.183 -10.579 1.00 61.20 H new ATOM 0 HD2 LYS A 5 -7.537 -3.340 -11.735 1.00 60.22 H new ATOM 0 HD3 LYS A 5 -7.858 -2.057 -12.885 1.00 60.22 H new ATOM 0 HE2 LYS A 5 -6.009 -2.574 -14.065 1.00 13.51 H new ATOM 0 HE3 LYS A 5 -4.997 -2.383 -12.647 1.00 13.51 H new ATOM 0 HZ1 LYS A 5 -4.832 -4.611 -13.546 1.00 42.42 H new ATOM 0 HZ2 LYS A 5 -5.524 -4.661 -11.996 1.00 42.42 H new ATOM 0 HZ3 LYS A 5 -6.505 -4.847 -13.370 1.00 42.42 H new ATOM 87 N LEU A 6 -8.094 2.720 -10.550 1.00 51.51 N ATOM 88 CA LEU A 6 -9.245 3.547 -10.897 1.00 0.22 C ATOM 89 C LEU A 6 -9.073 4.167 -12.280 1.00 11.43 C ATOM 90 O LEU A 6 -10.031 4.279 -13.045 1.00 60.32 O ATOM 91 CB LEU A 6 -9.440 4.648 -9.852 1.00 74.35 C ATOM 92 CG LEU A 6 -8.164 5.256 -9.272 1.00 5.41 C ATOM 93 CD1 LEU A 6 -8.252 6.775 -9.263 1.00 70.43 C ATOM 94 CD2 LEU A 6 -7.911 4.727 -7.868 1.00 0.13 C ATOM 0 H LEU A 6 -7.756 2.846 -9.596 1.00 51.51 H new ATOM 0 HA LEU A 6 -10.129 2.909 -10.913 1.00 0.22 H new ATOM 0 HB2 LEU A 6 -10.028 5.448 -10.302 1.00 74.35 H new ATOM 0 HB3 LEU A 6 -10.031 4.241 -9.031 1.00 74.35 H new ATOM 0 HG LEU A 6 -7.326 4.965 -9.905 1.00 5.41 H new ATOM 0 HD11 LEU A 6 -7.334 7.190 -8.847 1.00 70.43 H new ATOM 0 HD12 LEU A 6 -8.385 7.138 -10.282 1.00 70.43 H new ATOM 0 HD13 LEU A 6 -9.100 7.087 -8.654 1.00 70.43 H new ATOM 0 HD21 LEU A 6 -6.998 5.171 -7.471 1.00 0.13 H new ATOM 0 HD22 LEU A 6 -8.751 4.988 -7.224 1.00 0.13 H new ATOM 0 HD23 LEU A 6 -7.802 3.643 -7.902 1.00 0.13 H new ATOM 106 N PHE A 7 -7.846 4.568 -12.594 1.00 43.14 N ATOM 107 CA PHE A 7 -7.548 5.176 -13.886 1.00 5.01 C ATOM 108 C PHE A 7 -6.464 4.391 -14.619 1.00 42.13 C ATOM 109 O PHE A 7 -6.188 4.640 -15.792 1.00 54.35 O ATOM 110 CB PHE A 7 -7.103 6.628 -13.700 1.00 14.35 C ATOM 111 CG PHE A 7 -7.574 7.544 -14.793 1.00 44.02 C ATOM 112 CD1 PHE A 7 -6.684 8.030 -15.738 1.00 54.11 C ATOM 113 CD2 PHE A 7 -8.905 7.919 -14.876 1.00 41.22 C ATOM 114 CE1 PHE A 7 -7.114 8.873 -16.746 1.00 61.31 C ATOM 115 CE2 PHE A 7 -9.340 8.761 -15.882 1.00 52.11 C ATOM 116 CZ PHE A 7 -8.443 9.239 -16.817 1.00 54.44 C ATOM 0 H PHE A 7 -7.042 4.483 -11.972 1.00 43.14 H new ATOM 0 HA PHE A 7 -8.457 5.156 -14.487 1.00 5.01 H new ATOM 0 HB2 PHE A 7 -7.476 6.994 -12.744 1.00 14.35 H new ATOM 0 HB3 PHE A 7 -6.015 6.663 -13.652 1.00 14.35 H new ATOM 0 HD1 PHE A 7 -5.643 7.747 -15.686 1.00 54.11 H new ATOM 0 HD2 PHE A 7 -9.610 7.549 -14.147 1.00 41.22 H new ATOM 0 HE1 PHE A 7 -6.411 9.245 -17.477 1.00 61.31 H new ATOM 0 HE2 PHE A 7 -10.381 9.045 -15.937 1.00 52.11 H new ATOM 0 HZ PHE A 7 -8.781 9.898 -17.603 1.00 54.44 H new ATOM 126 N ALA A 8 -5.852 3.442 -13.918 1.00 72.13 N ATOM 127 CA ALA A 8 -4.800 2.619 -14.502 1.00 0.31 C ATOM 128 C ALA A 8 -5.374 1.625 -15.506 1.00 44.20 C ATOM 129 O ALA A 8 -4.696 1.219 -16.450 1.00 24.21 O ATOM 130 CB ALA A 8 -4.035 1.887 -13.409 1.00 74.12 C ATOM 0 H ALA A 8 -6.067 3.224 -12.945 1.00 72.13 H new ATOM 0 HA ALA A 8 -4.112 3.276 -15.034 1.00 0.31 H new ATOM 0 HB1 ALA A 8 -3.252 1.276 -13.859 1.00 74.12 H new ATOM 0 HB2 ALA A 8 -3.584 2.613 -12.732 1.00 74.12 H new ATOM 0 HB3 ALA A 8 -4.719 1.247 -12.852 1.00 74.12 H new ATOM 136 N LYS A 9 -6.627 1.236 -15.296 1.00 43.35 N ATOM 137 CA LYS A 9 -7.293 0.290 -16.183 1.00 60.22 C ATOM 138 C LYS A 9 -7.988 1.016 -17.330 1.00 73.24 C ATOM 139 O LYS A 9 -8.070 0.499 -18.445 1.00 43.43 O ATOM 140 CB LYS A 9 -8.311 -0.543 -15.401 1.00 60.43 C ATOM 141 CG LYS A 9 -9.361 0.291 -14.688 1.00 42.22 C ATOM 142 CD LYS A 9 -10.768 -0.135 -15.073 1.00 4.02 C ATOM 143 CE LYS A 9 -11.239 -1.317 -14.240 1.00 70.41 C ATOM 144 NZ LYS A 9 -12.403 -0.962 -13.382 1.00 30.41 N ATOM 0 H LYS A 9 -7.202 1.562 -14.519 1.00 43.35 H new ATOM 0 HA LYS A 9 -6.535 -0.372 -16.602 1.00 60.22 H new ATOM 0 HB2 LYS A 9 -8.808 -1.230 -16.086 1.00 60.43 H new ATOM 0 HB3 LYS A 9 -7.783 -1.151 -14.667 1.00 60.43 H new ATOM 0 HG2 LYS A 9 -9.233 0.195 -13.610 1.00 42.22 H new ATOM 0 HG3 LYS A 9 -9.219 1.344 -14.933 1.00 42.22 H new ATOM 0 HD2 LYS A 9 -11.453 0.702 -14.938 1.00 4.02 H new ATOM 0 HD3 LYS A 9 -10.793 -0.400 -16.130 1.00 4.02 H new ATOM 0 HE2 LYS A 9 -11.512 -2.140 -14.900 1.00 70.41 H new ATOM 0 HE3 LYS A 9 -10.420 -1.669 -13.613 1.00 70.41 H new ATOM 0 HZ1 LYS A 9 -12.694 -1.794 -12.830 1.00 30.41 H new ATOM 0 HZ2 LYS A 9 -12.135 -0.193 -12.735 1.00 30.41 H new ATOM 0 HZ3 LYS A 9 -13.194 -0.650 -13.981 1.00 30.41 H new ATOM 158 N ILE A 10 -8.486 2.215 -17.050 1.00 15.21 N ATOM 159 CA ILE A 10 -9.172 3.012 -18.060 1.00 11.34 C ATOM 160 C ILE A 10 -8.184 3.593 -19.066 1.00 32.13 C ATOM 161 O ILE A 10 -8.534 3.854 -20.217 1.00 60.33 O ATOM 162 CB ILE A 10 -9.973 4.162 -17.421 1.00 4.52 C ATOM 163 CG1 ILE A 10 -9.055 5.351 -17.129 1.00 43.42 C ATOM 164 CG2 ILE A 10 -10.655 3.689 -16.146 1.00 75.35 C ATOM 165 CD1 ILE A 10 -8.985 6.353 -18.261 1.00 20.31 C ATOM 0 H ILE A 10 -8.428 2.656 -16.132 1.00 15.21 H new ATOM 0 HA ILE A 10 -9.861 2.343 -18.576 1.00 11.34 H new ATOM 0 HB ILE A 10 -10.742 4.483 -18.124 1.00 4.52 H new ATOM 0 HG12 ILE A 10 -9.404 5.856 -16.228 1.00 43.42 H new ATOM 0 HG13 ILE A 10 -8.051 4.982 -16.919 1.00 43.42 H new ATOM 0 HG21 ILE A 10 -11.217 4.513 -15.707 1.00 75.35 H new ATOM 0 HG22 ILE A 10 -11.335 2.870 -16.380 1.00 75.35 H new ATOM 0 HG23 ILE A 10 -9.902 3.344 -15.437 1.00 75.35 H new ATOM 0 HD11 ILE A 10 -8.317 7.168 -17.984 1.00 20.31 H new ATOM 0 HD12 ILE A 10 -8.607 5.863 -19.158 1.00 20.31 H new ATOM 0 HD13 ILE A 10 -9.981 6.751 -18.457 1.00 20.31 H new ATOM 177 N THR A 11 -6.946 3.792 -18.624 1.00 31.00 N ATOM 178 CA THR A 11 -5.906 4.341 -19.485 1.00 74.12 C ATOM 179 C THR A 11 -5.242 3.246 -20.311 1.00 62.34 C ATOM 180 O THR A 11 -4.682 2.295 -19.766 1.00 22.25 O ATOM 181 CB THR A 11 -4.829 5.076 -18.666 1.00 65.12 C ATOM 182 OG1 THR A 11 -4.386 4.248 -17.584 1.00 51.45 O ATOM 183 CG2 THR A 11 -5.366 6.390 -18.119 1.00 74.53 C ATOM 0 H THR A 11 -6.639 3.581 -17.674 1.00 31.00 H new ATOM 0 HA THR A 11 -6.391 5.052 -20.153 1.00 74.12 H new ATOM 0 HB THR A 11 -3.988 5.293 -19.325 1.00 65.12 H new ATOM 0 HG1 THR A 11 -4.763 4.580 -16.743 1.00 51.45 H new ATOM 0 HG21 THR A 11 -4.587 6.890 -17.544 1.00 74.53 H new ATOM 0 HG22 THR A 11 -5.674 7.030 -18.946 1.00 74.53 H new ATOM 0 HG23 THR A 11 -6.222 6.193 -17.474 1.00 74.53 H new ATOM 191 N LYS A 12 -5.307 3.385 -21.631 1.00 44.12 N ATOM 192 CA LYS A 12 -4.709 2.409 -22.534 1.00 73.34 C ATOM 193 C LYS A 12 -3.643 3.059 -23.410 1.00 61.42 C ATOM 194 O LYS A 12 -3.235 2.499 -24.429 1.00 14.35 O ATOM 195 CB LYS A 12 -5.787 1.771 -23.414 1.00 32.53 C ATOM 196 CG LYS A 12 -6.796 2.767 -23.958 1.00 72.34 C ATOM 197 CD LYS A 12 -6.183 3.651 -25.031 1.00 52.21 C ATOM 198 CE LYS A 12 -7.085 3.754 -26.251 1.00 73.24 C ATOM 199 NZ LYS A 12 -6.302 3.848 -27.514 1.00 64.42 N ATOM 0 H LYS A 12 -5.768 4.165 -22.099 1.00 44.12 H new ATOM 0 HA LYS A 12 -4.235 1.635 -21.930 1.00 73.34 H new ATOM 0 HB2 LYS A 12 -5.307 1.260 -24.249 1.00 32.53 H new ATOM 0 HB3 LYS A 12 -6.314 1.012 -22.836 1.00 32.53 H new ATOM 0 HG2 LYS A 12 -7.651 2.232 -24.371 1.00 72.34 H new ATOM 0 HG3 LYS A 12 -7.171 3.388 -23.144 1.00 72.34 H new ATOM 0 HD2 LYS A 12 -6.003 4.646 -24.625 1.00 52.21 H new ATOM 0 HD3 LYS A 12 -5.214 3.248 -25.326 1.00 52.21 H new ATOM 0 HE2 LYS A 12 -7.739 2.883 -26.293 1.00 73.24 H new ATOM 0 HE3 LYS A 12 -7.726 4.630 -26.155 1.00 73.24 H new ATOM 0 HZ1 LYS A 12 -6.953 3.917 -28.322 1.00 64.42 H new ATOM 0 HZ2 LYS A 12 -5.696 4.693 -27.485 1.00 64.42 H new ATOM 0 HZ3 LYS A 12 -5.709 3.000 -27.619 1.00 64.42 H new ATOM 213 N LYS A 13 -3.193 4.242 -23.007 1.00 53.10 N ATOM 214 CA LYS A 13 -2.172 4.968 -23.753 1.00 20.31 C ATOM 215 C LYS A 13 -0.816 4.864 -23.061 1.00 74.45 C ATOM 216 O LYS A 13 0.089 4.189 -23.549 1.00 62.32 O ATOM 217 CB LYS A 13 -2.569 6.438 -23.902 1.00 45.24 C ATOM 218 CG LYS A 13 -4.027 6.711 -23.578 1.00 72.23 C ATOM 219 CD LYS A 13 -4.468 8.071 -24.093 1.00 71.33 C ATOM 220 CE LYS A 13 -5.952 8.086 -24.428 1.00 63.44 C ATOM 221 NZ LYS A 13 -6.188 8.202 -25.894 1.00 51.11 N ATOM 0 H LYS A 13 -3.520 4.719 -22.167 1.00 53.10 H new ATOM 0 HA LYS A 13 -2.091 4.518 -24.742 1.00 20.31 H new ATOM 0 HB2 LYS A 13 -1.941 7.043 -23.248 1.00 45.24 H new ATOM 0 HB3 LYS A 13 -2.367 6.758 -24.924 1.00 45.24 H new ATOM 0 HG2 LYS A 13 -4.650 5.934 -24.020 1.00 72.23 H new ATOM 0 HG3 LYS A 13 -4.176 6.664 -22.499 1.00 72.23 H new ATOM 0 HD2 LYS A 13 -4.256 8.832 -23.342 1.00 71.33 H new ATOM 0 HD3 LYS A 13 -3.891 8.330 -24.981 1.00 71.33 H new ATOM 0 HE2 LYS A 13 -6.418 7.173 -24.056 1.00 63.44 H new ATOM 0 HE3 LYS A 13 -6.432 8.920 -23.916 1.00 63.44 H new ATOM 0 HZ1 LYS A 13 -7.211 8.209 -26.081 1.00 51.11 H new ATOM 0 HZ2 LYS A 13 -5.766 9.085 -26.245 1.00 51.11 H new ATOM 0 HZ3 LYS A 13 -5.752 7.393 -26.381 1.00 51.11 H new ATOM 235 N ASN A 14 -0.685 5.535 -21.922 1.00 51.31 N ATOM 236 CA ASN A 14 0.560 5.517 -21.163 1.00 42.03 C ATOM 237 C ASN A 14 0.896 4.102 -20.703 1.00 21.20 C ATOM 238 O ASN A 14 2.039 3.806 -20.357 1.00 64.20 O ATOM 239 CB ASN A 14 0.458 6.448 -19.953 1.00 42.15 C ATOM 240 CG ASN A 14 1.391 7.639 -20.060 1.00 55.34 C ATOM 241 OD1 ASN A 14 2.603 7.482 -20.206 1.00 32.23 O ATOM 242 ND2 ASN A 14 0.827 8.840 -19.988 1.00 62.34 N ATOM 0 H ASN A 14 -1.426 6.098 -21.504 1.00 51.31 H new ATOM 0 HA ASN A 14 1.359 5.867 -21.816 1.00 42.03 H new ATOM 0 HB2 ASN A 14 -0.568 6.802 -19.855 1.00 42.15 H new ATOM 0 HB3 ASN A 14 0.690 5.888 -19.047 1.00 42.15 H new ATOM 0 HD21 ASN A 14 1.403 9.679 -20.054 1.00 62.34 H new ATOM 0 HD22 ASN A 14 -0.182 8.923 -19.867 1.00 62.34 H new ATOM 249 N MET A 15 -0.108 3.232 -20.702 1.00 74.44 N ATOM 250 CA MET A 15 0.081 1.847 -20.286 1.00 70.35 C ATOM 251 C MET A 15 1.124 1.155 -21.158 1.00 44.22 C ATOM 252 O MET A 15 2.088 0.582 -20.652 1.00 23.13 O ATOM 253 CB MET A 15 -1.244 1.085 -20.356 1.00 12.23 C ATOM 254 CG MET A 15 -1.199 -0.275 -19.679 1.00 34.11 C ATOM 255 SD MET A 15 -2.214 -0.344 -18.190 1.00 51.20 S ATOM 256 CE MET A 15 -1.244 -1.451 -17.170 1.00 71.51 C ATOM 0 H MET A 15 -1.061 3.461 -20.985 1.00 74.44 H new ATOM 0 HA MET A 15 0.437 1.849 -19.256 1.00 70.35 H new ATOM 0 HB2 MET A 15 -2.025 1.687 -19.892 1.00 12.23 H new ATOM 0 HB3 MET A 15 -1.523 0.952 -21.401 1.00 12.23 H new ATOM 0 HG2 MET A 15 -1.538 -1.037 -20.381 1.00 34.11 H new ATOM 0 HG3 MET A 15 -0.167 -0.515 -19.422 1.00 34.11 H new ATOM 0 HE1 MET A 15 -1.743 -1.594 -16.211 1.00 71.51 H new ATOM 0 HE2 MET A 15 -1.142 -2.413 -17.672 1.00 71.51 H new ATOM 0 HE3 MET A 15 -0.256 -1.021 -17.004 1.00 71.51 H new ATOM 266 N ALA A 16 0.925 1.213 -22.471 1.00 12.12 N ATOM 267 CA ALA A 16 1.849 0.594 -23.412 1.00 65.21 C ATOM 268 C ALA A 16 3.122 1.422 -23.557 1.00 74.05 C ATOM 269 O ALA A 16 4.027 1.061 -24.311 1.00 14.33 O ATOM 270 CB ALA A 16 1.180 0.409 -24.766 1.00 12.51 C ATOM 0 H ALA A 16 0.131 1.683 -22.907 1.00 12.12 H new ATOM 0 HA ALA A 16 2.126 -0.385 -23.020 1.00 65.21 H new ATOM 0 HB1 ALA A 16 1.883 -0.054 -25.459 1.00 12.51 H new ATOM 0 HB2 ALA A 16 0.304 -0.231 -24.655 1.00 12.51 H new ATOM 0 HB3 ALA A 16 0.873 1.380 -25.156 1.00 12.51 H new ATOM 276 N HIS A 17 3.184 2.534 -22.832 1.00 41.44 N ATOM 277 CA HIS A 17 4.346 3.414 -22.881 1.00 44.41 C ATOM 278 C HIS A 17 5.202 3.254 -21.629 1.00 24.55 C ATOM 279 O HIS A 17 6.369 3.646 -21.608 1.00 43.41 O ATOM 280 CB HIS A 17 3.904 4.871 -23.027 1.00 61.32 C ATOM 281 CG HIS A 17 4.292 5.486 -24.336 1.00 45.22 C ATOM 282 ND1 HIS A 17 3.372 5.895 -25.278 1.00 61.23 N ATOM 283 CD2 HIS A 17 5.511 5.764 -24.857 1.00 75.43 C ATOM 284 CE1 HIS A 17 4.007 6.395 -26.323 1.00 3.21 C ATOM 285 NE2 HIS A 17 5.306 6.328 -26.092 1.00 61.25 N ATOM 0 H HIS A 17 2.444 2.847 -22.204 1.00 41.44 H new ATOM 0 HA HIS A 17 4.945 3.135 -23.748 1.00 44.41 H new ATOM 0 HB2 HIS A 17 2.821 4.926 -22.916 1.00 61.32 H new ATOM 0 HB3 HIS A 17 4.338 5.457 -22.217 1.00 61.32 H new ATOM 0 HD2 HIS A 17 6.466 5.577 -24.388 1.00 75.43 H new ATOM 0 HE1 HIS A 17 3.543 6.791 -27.214 1.00 3.21 H new ATOM 0 HE2 HIS A 17 6.038 6.644 -26.728 1.00 61.25 H new ATOM 293 N ILE A 18 4.615 2.675 -20.587 1.00 30.14 N ATOM 294 CA ILE A 18 5.324 2.462 -19.331 1.00 43.51 C ATOM 295 C ILE A 18 6.646 1.738 -19.562 1.00 71.22 C ATOM 296 O ILE A 18 7.658 2.056 -18.937 1.00 34.00 O ATOM 297 CB ILE A 18 4.475 1.652 -18.335 1.00 33.23 C ATOM 298 CG1 ILE A 18 4.306 0.213 -18.827 1.00 52.13 C ATOM 299 CG2 ILE A 18 3.118 2.312 -18.135 1.00 65.15 C ATOM 300 CD1 ILE A 18 3.156 -0.519 -18.172 1.00 30.14 C ATOM 0 H ILE A 18 3.650 2.345 -20.588 1.00 30.14 H new ATOM 0 HA ILE A 18 5.521 3.448 -18.909 1.00 43.51 H new ATOM 0 HB ILE A 18 4.991 1.630 -17.375 1.00 33.23 H new ATOM 0 HG12 ILE A 18 4.152 0.222 -19.906 1.00 52.13 H new ATOM 0 HG13 ILE A 18 5.229 -0.337 -18.641 1.00 52.13 H new ATOM 0 HG21 ILE A 18 2.530 1.727 -17.428 1.00 65.15 H new ATOM 0 HG22 ILE A 18 3.258 3.320 -17.744 1.00 65.15 H new ATOM 0 HG23 ILE A 18 2.594 2.362 -19.089 1.00 65.15 H new ATOM 0 HD11 ILE A 18 3.096 -1.532 -18.569 1.00 30.14 H new ATOM 0 HD12 ILE A 18 3.317 -0.560 -17.095 1.00 30.14 H new ATOM 0 HD13 ILE A 18 2.224 0.007 -18.379 1.00 30.14 H new ATOM 312 N ARG A 19 6.630 0.763 -20.466 1.00 11.14 N ATOM 313 CA ARG A 19 7.827 -0.007 -20.780 1.00 44.32 C ATOM 314 C ARG A 19 7.732 -0.613 -22.177 1.00 64.12 C ATOM 315 O ARG A 19 6.667 -1.066 -22.597 1.00 23.24 O ATOM 316 CB ARG A 19 8.034 -1.114 -19.745 1.00 4.20 C ATOM 317 CG ARG A 19 9.345 -1.866 -19.912 1.00 34.14 C ATOM 318 CD ARG A 19 9.937 -2.258 -18.567 1.00 34.41 C ATOM 319 NE ARG A 19 10.215 -1.094 -17.731 1.00 4.21 N ATOM 320 CZ ARG A 19 10.529 -1.172 -16.443 1.00 20.25 C ATOM 321 NH1 ARG A 19 10.604 -2.354 -15.846 1.00 12.33 N ATOM 322 NH2 ARG A 19 10.769 -0.067 -15.748 1.00 62.05 N ATOM 0 H ARG A 19 5.801 0.488 -20.993 1.00 11.14 H new ATOM 0 HA ARG A 19 8.681 0.670 -20.753 1.00 44.32 H new ATOM 0 HB2 ARG A 19 8.000 -0.678 -18.747 1.00 4.20 H new ATOM 0 HB3 ARG A 19 7.208 -1.822 -19.812 1.00 4.20 H new ATOM 0 HG2 ARG A 19 9.179 -2.760 -20.512 1.00 34.14 H new ATOM 0 HG3 ARG A 19 10.056 -1.244 -20.456 1.00 34.14 H new ATOM 0 HD2 ARG A 19 9.246 -2.921 -18.047 1.00 34.41 H new ATOM 0 HD3 ARG A 19 10.858 -2.818 -18.726 1.00 34.41 H new ATOM 0 HE ARG A 19 10.165 -0.170 -18.160 1.00 4.21 H new ATOM 0 HH11 ARG A 19 10.420 -3.206 -16.376 1.00 12.33 H new ATOM 0 HH12 ARG A 19 10.845 -2.411 -14.857 1.00 12.33 H new ATOM 0 HH21 ARG A 19 10.712 0.844 -16.203 1.00 62.05 H new ATOM 0 HH22 ARG A 19 11.010 -0.129 -14.759 1.00 62.05 H new