USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 126 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 1 SER N :NH3+ -111:sc= 0.166 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.66 USER MOD Single : A 12 ASN : amide:sc= 1.2 K(o=1.2,f=-0.042) USER MOD Single : A 17 MET CE :methyl -169:sc= -0.023 (180deg=-0.185) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.288 -0.324 -0.538 1.00 0.00 N ATOM 2 CA SER A 1 -13.109 -1.781 -0.383 1.00 0.00 C ATOM 3 C SER A 1 -11.936 -2.052 0.551 1.00 0.00 C ATOM 4 O SER A 1 -11.147 -1.146 0.815 1.00 0.00 O ATOM 5 CB SER A 1 -12.913 -2.439 -1.756 1.00 0.00 C ATOM 6 OG SER A 1 -11.801 -1.870 -2.418 1.00 0.00 O ATOM 0 H1 SER A 1 -14.171 -0.031 -0.073 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.486 0.173 -0.101 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.334 -0.085 -1.549 1.00 0.00 H new ATOM 0 HA SER A 1 -14.003 -2.219 0.062 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.763 -3.512 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.811 -2.309 -2.361 1.00 0.00 H new ATOM 0 HG SER A 1 -11.686 -2.299 -3.291 1.00 0.00 H new ATOM 12 N LEU A 2 -11.795 -3.297 1.024 1.00 0.00 N ATOM 13 CA LEU A 2 -10.598 -3.730 1.744 1.00 0.00 C ATOM 14 C LEU A 2 -9.369 -3.592 0.835 1.00 0.00 C ATOM 15 O LEU A 2 -8.293 -3.233 1.296 1.00 0.00 O ATOM 16 CB LEU A 2 -10.797 -5.184 2.223 1.00 0.00 C ATOM 17 CG LEU A 2 -10.260 -5.511 3.619 1.00 0.00 C ATOM 18 CD1 LEU A 2 -10.879 -6.815 4.147 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.760 -5.671 3.539 1.00 0.00 C ATOM 0 H LEU A 2 -12.502 -4.024 0.918 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.432 -3.102 2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.863 -5.409 2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.318 -5.850 1.506 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.522 -4.700 4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.484 -7.029 5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.962 -6.707 4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.630 -7.635 3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.366 -5.904 4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.517 -6.481 2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.314 -4.744 3.180 1.00 0.00 H new ATOM 31 N PHE A 3 -9.545 -3.790 -0.476 1.00 0.00 N ATOM 32 CA PHE A 3 -8.478 -3.573 -1.451 1.00 0.00 C ATOM 33 C PHE A 3 -8.072 -2.110 -1.486 1.00 0.00 C ATOM 34 O PHE A 3 -6.889 -1.793 -1.435 1.00 0.00 O ATOM 35 CB PHE A 3 -8.938 -4.004 -2.847 1.00 0.00 C ATOM 36 CG PHE A 3 -7.798 -4.455 -3.740 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.004 -3.500 -4.407 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.513 -5.826 -3.888 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.932 -3.915 -5.217 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.442 -6.239 -4.700 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.651 -5.284 -5.364 1.00 0.00 C ATOM 0 H PHE A 3 -10.425 -4.103 -0.886 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.619 -4.173 -1.150 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.658 -4.816 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.457 -3.173 -3.324 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.219 -2.448 -4.296 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.118 -6.561 -3.377 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.325 -3.181 -5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.226 -7.291 -4.814 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.828 -5.603 -5.987 1.00 0.00 H new ATOM 51 N GLY A 4 -9.075 -1.235 -1.543 1.00 0.00 N ATOM 52 CA GLY A 4 -8.915 0.200 -1.354 1.00 0.00 C ATOM 53 C GLY A 4 -8.131 0.507 -0.075 1.00 0.00 C ATOM 54 O GLY A 4 -7.170 1.268 -0.129 1.00 0.00 O ATOM 0 H GLY A 4 -10.039 -1.513 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.397 0.627 -2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.895 0.674 -1.305 1.00 0.00 H new ATOM 58 N ALA A 5 -8.515 -0.096 1.058 1.00 0.00 N ATOM 59 CA ALA A 5 -7.831 0.091 2.335 1.00 0.00 C ATOM 60 C ALA A 5 -6.378 -0.409 2.305 1.00 0.00 C ATOM 61 O ALA A 5 -5.526 0.205 2.941 1.00 0.00 O ATOM 62 CB ALA A 5 -8.628 -0.590 3.453 1.00 0.00 C ATOM 0 H ALA A 5 -9.313 -0.729 1.110 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.780 1.162 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.115 -0.448 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.624 -0.151 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.713 -1.656 3.242 1.00 0.00 H new ATOM 68 N ILE A 6 -6.087 -1.493 1.573 1.00 0.00 N ATOM 69 CA ILE A 6 -4.767 -1.968 1.214 1.00 0.00 C ATOM 70 C ILE A 6 -4.092 -0.913 0.331 1.00 0.00 C ATOM 71 O ILE A 6 -3.337 -0.064 0.806 1.00 0.00 O ATOM 72 CB ILE A 6 -4.843 -3.429 0.712 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.261 -4.346 1.889 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.494 -3.918 0.171 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.772 -5.713 1.435 1.00 0.00 C ATOM 0 H ILE A 6 -6.823 -2.092 1.198 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.090 -2.062 2.063 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.572 -3.467 -0.097 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.408 -4.486 2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.038 -3.849 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.591 -4.948 -0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.186 -3.286 -0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.745 -3.867 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.048 -6.306 2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.644 -5.581 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.989 -6.228 0.879 1.00 0.00 H new ATOM 87 N ALA A 7 -4.249 -1.078 -0.975 1.00 0.00 N ATOM 88 CA ALA A 7 -3.562 -0.359 -2.032 1.00 0.00 C ATOM 89 C ALA A 7 -3.563 1.156 -1.794 1.00 0.00 C ATOM 90 O ALA A 7 -2.515 1.770 -1.933 1.00 0.00 O ATOM 91 CB ALA A 7 -4.192 -0.716 -3.380 1.00 0.00 C ATOM 0 H ALA A 7 -4.905 -1.765 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.516 -0.665 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.678 -0.177 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.102 -1.789 -3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.246 -0.437 -3.375 1.00 0.00 H new ATOM 97 N GLY A 8 -4.669 1.758 -1.340 1.00 0.00 N ATOM 98 CA GLY A 8 -4.741 3.200 -1.113 1.00 0.00 C ATOM 99 C GLY A 8 -3.825 3.699 0.012 1.00 0.00 C ATOM 100 O GLY A 8 -3.423 4.861 -0.014 1.00 0.00 O ATOM 0 H GLY A 8 -5.532 1.260 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.480 3.717 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.770 3.470 -0.877 1.00 0.00 H new ATOM 104 N PHE A 9 -3.471 2.848 0.984 1.00 0.00 N ATOM 105 CA PHE A 9 -2.434 3.152 1.971 1.00 0.00 C ATOM 106 C PHE A 9 -1.049 3.052 1.319 1.00 0.00 C ATOM 107 O PHE A 9 -0.169 3.879 1.580 1.00 0.00 O ATOM 108 CB PHE A 9 -2.576 2.203 3.183 1.00 0.00 C ATOM 109 CG PHE A 9 -1.276 1.677 3.769 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.416 2.536 4.480 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.905 0.335 3.559 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.809 2.055 4.976 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.318 -0.146 4.059 1.00 0.00 C ATOM 114 CZ PHE A 9 1.176 0.714 4.766 1.00 0.00 C ATOM 0 H PHE A 9 -3.898 1.930 1.106 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.552 4.173 2.334 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.121 2.727 3.969 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.188 1.352 2.884 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.698 3.566 4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.561 -0.326 3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.468 2.716 5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.598 -1.177 3.900 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.117 0.345 5.148 1.00 0.00 H new ATOM 124 N ILE A 10 -0.848 2.034 0.477 1.00 0.00 N ATOM 125 CA ILE A 10 0.389 1.754 -0.194 1.00 0.00 C ATOM 126 C ILE A 10 0.681 2.913 -1.154 1.00 0.00 C ATOM 127 O ILE A 10 1.784 3.442 -1.119 1.00 0.00 O ATOM 128 CB ILE A 10 0.223 0.354 -0.817 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.785 -0.662 0.186 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.891 0.133 -2.163 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.449 -2.099 -0.181 1.00 0.00 C ATOM 0 H ILE A 10 -1.583 1.366 0.247 1.00 0.00 H new ATOM 0 HA ILE A 10 1.272 1.705 0.443 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.842 0.237 -1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.868 -0.550 0.242 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.390 -0.443 1.178 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.704 -0.887 -2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.484 0.835 -2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.965 0.292 -2.067 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.872 -2.773 0.564 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.633 -2.224 -0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.867 -2.332 -1.160 1.00 0.00 H new ATOM 143 N GLU A 11 -0.280 3.355 -1.971 1.00 0.00 N ATOM 144 CA GLU A 11 -0.149 4.368 -3.020 1.00 0.00 C ATOM 145 C GLU A 11 0.048 5.799 -2.448 1.00 0.00 C ATOM 146 O GLU A 11 -0.570 6.769 -2.884 1.00 0.00 O ATOM 147 CB GLU A 11 -1.381 4.268 -3.943 1.00 0.00 C ATOM 148 CG GLU A 11 -1.406 2.959 -4.749 1.00 0.00 C ATOM 149 CD GLU A 11 -2.712 2.808 -5.537 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.704 2.339 -4.933 1.00 0.00 O ATOM 151 OE2 GLU A 11 -2.702 3.157 -6.738 1.00 0.00 O ATOM 0 H GLU A 11 -1.231 2.991 -1.913 1.00 0.00 H new ATOM 0 HA GLU A 11 0.755 4.173 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.288 4.339 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.386 5.114 -4.630 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.561 2.938 -5.437 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.288 2.112 -4.073 1.00 0.00 H new ATOM 158 N ASN A 12 0.886 5.916 -1.418 1.00 0.00 N ATOM 159 CA ASN A 12 1.276 7.043 -0.590 1.00 0.00 C ATOM 160 C ASN A 12 2.599 6.661 0.084 1.00 0.00 C ATOM 161 O ASN A 12 3.620 7.300 -0.153 1.00 0.00 O ATOM 162 CB ASN A 12 0.238 7.270 0.521 1.00 0.00 C ATOM 163 CG ASN A 12 -0.750 8.408 0.269 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.987 9.227 1.148 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.348 8.496 -0.910 1.00 0.00 N ATOM 0 H ASN A 12 1.382 5.082 -1.102 1.00 0.00 H new ATOM 0 HA ASN A 12 1.359 7.944 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.325 6.347 0.664 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.766 7.469 1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.011 9.250 -1.091 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.145 7.810 -1.637 1.00 0.00 H new ATOM 172 N GLY A 13 2.562 5.641 0.961 1.00 0.00 N ATOM 173 CA GLY A 13 3.635 5.340 1.906 1.00 0.00 C ATOM 174 C GLY A 13 4.391 4.048 1.604 1.00 0.00 C ATOM 175 O GLY A 13 5.424 3.803 2.227 1.00 0.00 O ATOM 0 H GLY A 13 1.772 4.999 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.343 6.169 1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.213 5.275 2.909 1.00 0.00 H new ATOM 179 N TRP A 14 3.927 3.253 0.628 1.00 0.00 N ATOM 180 CA TRP A 14 4.592 2.051 0.129 1.00 0.00 C ATOM 181 C TRP A 14 6.046 2.327 -0.146 1.00 0.00 C ATOM 182 O TRP A 14 6.906 1.524 0.200 1.00 0.00 O ATOM 183 CB TRP A 14 3.949 1.616 -1.195 1.00 0.00 C ATOM 184 CG TRP A 14 4.507 0.445 -1.934 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.101 -0.599 -1.339 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.482 0.121 -3.359 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.460 -1.547 -2.268 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.099 -1.156 -3.538 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.996 0.763 -4.519 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.246 -1.753 -4.798 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.125 0.166 -5.789 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.752 -1.086 -5.931 1.00 0.00 C ATOM 0 H TRP A 14 3.046 3.441 0.150 1.00 0.00 H new ATOM 0 HA TRP A 14 4.493 1.274 0.887 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.899 1.405 -0.994 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.979 2.472 -1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.274 -0.684 -0.276 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.931 -2.424 -2.046 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.518 1.727 -4.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.732 -2.712 -4.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.739 0.674 -6.661 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.853 -1.533 -6.909 1.00 0.00 H new ATOM 203 N GLU A 15 6.305 3.470 -0.774 1.00 0.00 N ATOM 204 CA GLU A 15 7.619 3.696 -1.353 1.00 0.00 C ATOM 205 C GLU A 15 8.680 3.984 -0.278 1.00 0.00 C ATOM 206 O GLU A 15 9.871 3.890 -0.565 1.00 0.00 O ATOM 207 CB GLU A 15 7.544 4.798 -2.420 1.00 0.00 C ATOM 208 CG GLU A 15 6.682 4.359 -3.616 1.00 0.00 C ATOM 209 CD GLU A 15 6.643 5.436 -4.703 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.577 5.448 -5.535 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.677 6.231 -4.687 1.00 0.00 O ATOM 0 H GLU A 15 5.640 4.234 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 15 7.941 2.779 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.127 5.704 -1.981 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.549 5.044 -2.764 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.080 3.434 -4.033 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.668 4.146 -3.277 1.00 0.00 H new ATOM 218 N GLY A 16 8.267 4.244 0.972 1.00 0.00 N ATOM 219 CA GLY A 16 9.155 4.302 2.130 1.00 0.00 C ATOM 220 C GLY A 16 9.292 2.952 2.844 1.00 0.00 C ATOM 221 O GLY A 16 10.006 2.866 3.840 1.00 0.00 O ATOM 0 H GLY A 16 7.290 4.422 1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.141 4.640 1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.778 5.043 2.834 1.00 0.00 H new ATOM 225 N MET A 17 8.602 1.912 2.359 1.00 0.00 N ATOM 226 CA MET A 17 8.447 0.596 2.971 1.00 0.00 C ATOM 227 C MET A 17 8.771 -0.539 1.983 1.00 0.00 C ATOM 228 O MET A 17 8.526 -1.702 2.302 1.00 0.00 O ATOM 229 CB MET A 17 7.001 0.460 3.484 1.00 0.00 C ATOM 230 CG MET A 17 6.615 1.499 4.543 1.00 0.00 C ATOM 231 SD MET A 17 7.536 1.445 6.110 1.00 0.00 S ATOM 232 CE MET A 17 7.160 -0.232 6.689 1.00 0.00 C ATOM 0 H MET A 17 8.106 1.977 1.470 1.00 0.00 H new ATOM 0 HA MET A 17 9.153 0.510 3.797 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.317 0.546 2.640 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.867 -0.537 3.903 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.740 2.491 4.109 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.555 1.380 4.767 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.490 -0.343 7.722 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.085 -0.404 6.631 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.678 -0.958 6.062 1.00 0.00 H new ATOM 242 N ILE A 18 9.312 -0.225 0.795 1.00 0.00 N ATOM 243 CA ILE A 18 9.622 -1.181 -0.271 1.00 0.00 C ATOM 244 C ILE A 18 10.506 -2.309 0.268 1.00 0.00 C ATOM 245 O ILE A 18 10.284 -3.473 -0.058 1.00 0.00 O ATOM 246 CB ILE A 18 10.270 -0.421 -1.454 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.202 0.308 -2.296 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.158 -1.317 -2.333 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.496 -0.540 -3.362 1.00 0.00 C ATOM 0 H ILE A 18 9.552 0.734 0.545 1.00 0.00 H new ATOM 0 HA ILE A 18 8.711 -1.654 -0.638 1.00 0.00 H new ATOM 0 HB ILE A 18 10.932 0.326 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.447 0.710 -1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.674 1.158 -2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.582 -0.725 -3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.963 -1.736 -1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.559 -2.126 -2.750 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.768 0.074 -3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.232 -0.921 -4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.986 -1.376 -2.883 1.00 0.00 H new