USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 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 GLY N :NH3+ -167:sc= -0.0488 (180deg=-0.379) USER MOD Single : A 12 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.0029) USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.0217) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.710 -3.573 1.504 1.00 0.00 N ATOM 2 CA GLY A 1 -14.352 -2.172 1.362 1.00 0.00 C ATOM 3 C GLY A 1 -12.917 -1.923 1.829 1.00 0.00 C ATOM 4 O GLY A 1 -12.258 -0.996 1.359 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.592 -3.760 0.985 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.948 -4.167 1.118 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.846 -3.796 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.457 -1.870 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.039 -1.557 1.943 1.00 0.00 H new ATOM 8 N LEU A 2 -12.473 -2.767 2.750 1.00 0.00 N ATOM 9 CA LEU A 2 -11.127 -2.650 3.285 1.00 0.00 C ATOM 10 C LEU A 2 -10.126 -3.169 2.253 1.00 0.00 C ATOM 11 O LEU A 2 -9.148 -2.492 1.938 1.00 0.00 O ATOM 12 CB LEU A 2 -11.029 -3.348 4.644 1.00 0.00 C ATOM 13 CG LEU A 2 -10.042 -2.738 5.641 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.645 -1.513 6.331 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.564 -3.785 6.649 1.00 0.00 C ATOM 0 H LEU A 2 -13.022 -3.534 3.139 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.880 -1.605 3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.019 -3.353 5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.750 -4.388 4.477 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.166 -2.398 5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.922 -1.099 7.034 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.895 -0.761 5.583 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.547 -1.805 6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.863 -3.326 7.346 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.419 -4.177 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.068 -4.599 6.120 1.00 0.00 H new ATOM 27 N PHE A 3 -10.403 -4.365 1.756 1.00 0.00 N ATOM 28 CA PHE A 3 -9.537 -4.983 0.766 1.00 0.00 C ATOM 29 C PHE A 3 -9.355 -4.070 -0.450 1.00 0.00 C ATOM 30 O PHE A 3 -8.376 -4.195 -1.183 1.00 0.00 O ATOM 31 CB PHE A 3 -10.221 -6.276 0.319 1.00 0.00 C ATOM 32 CG PHE A 3 -9.253 -7.430 0.049 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.303 -7.750 0.968 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.344 -8.137 -1.109 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.405 -8.820 0.717 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.446 -9.208 -1.360 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.495 -9.527 -0.441 1.00 0.00 C ATOM 0 H PHE A 3 -11.215 -4.923 2.020 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.554 -5.170 1.197 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.932 -6.583 1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.795 -6.077 -0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.232 -7.190 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.100 -7.884 -1.838 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.650 -9.073 1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.518 -9.769 -2.280 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.812 -10.342 -0.631 1.00 0.00 H new ATOM 47 N GLY A 4 -10.315 -3.174 -0.624 1.00 0.00 N ATOM 48 CA GLY A 4 -10.273 -2.241 -1.737 1.00 0.00 C ATOM 49 C GLY A 4 -9.505 -0.972 -1.362 1.00 0.00 C ATOM 50 O GLY A 4 -9.024 -0.251 -2.234 1.00 0.00 O ATOM 0 H GLY A 4 -11.126 -3.074 -0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.800 -2.716 -2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.288 -1.981 -2.036 1.00 0.00 H new ATOM 54 N ALA A 5 -9.412 -0.739 -0.060 1.00 0.00 N ATOM 55 CA ALA A 5 -8.710 0.431 0.442 1.00 0.00 C ATOM 56 C ALA A 5 -7.209 0.137 0.490 1.00 0.00 C ATOM 57 O ALA A 5 -6.391 1.049 0.390 1.00 0.00 O ATOM 58 CB ALA A 5 -9.273 0.815 1.811 1.00 0.00 C ATOM 0 H ALA A 5 -9.811 -1.340 0.661 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.858 1.283 -0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.747 1.692 2.188 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.335 1.041 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.139 -0.014 2.505 1.00 0.00 H new ATOM 64 N ILE A 6 -6.893 -1.141 0.643 1.00 0.00 N ATOM 65 CA ILE A 6 -5.505 -1.567 0.705 1.00 0.00 C ATOM 66 C ILE A 6 -4.710 -0.863 -0.397 1.00 0.00 C ATOM 67 O ILE A 6 -3.604 -0.381 -0.160 1.00 0.00 O ATOM 68 CB ILE A 6 -5.409 -3.093 0.654 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.250 -3.732 1.760 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.950 -3.553 0.703 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.905 -5.214 1.924 1.00 0.00 C ATOM 0 H ILE A 6 -7.575 -1.895 0.726 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.060 -1.275 1.656 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.820 -3.430 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.078 -3.209 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.309 -3.625 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.910 -4.642 0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.410 -3.140 -0.149 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.490 -3.205 1.628 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.517 -5.644 2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.101 -5.739 0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.851 -5.316 2.183 1.00 0.00 H new ATOM 83 N ALA A 7 -5.306 -0.826 -1.580 1.00 0.00 N ATOM 84 CA ALA A 7 -4.668 -0.190 -2.721 1.00 0.00 C ATOM 85 C ALA A 7 -4.120 1.174 -2.296 1.00 0.00 C ATOM 86 O ALA A 7 -3.004 1.540 -2.661 1.00 0.00 O ATOM 87 CB ALA A 7 -5.669 -0.084 -3.872 1.00 0.00 C ATOM 0 H ALA A 7 -6.224 -1.226 -1.773 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.828 -0.788 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.191 0.393 -4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.006 -1.081 -4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.525 0.512 -3.556 1.00 0.00 H new ATOM 93 N GLY A 8 -4.931 1.891 -1.532 1.00 0.00 N ATOM 94 CA GLY A 8 -4.542 3.206 -1.055 1.00 0.00 C ATOM 95 C GLY A 8 -3.359 3.111 -0.089 1.00 0.00 C ATOM 96 O GLY A 8 -2.550 4.034 -0.001 1.00 0.00 O ATOM 0 H GLY A 8 -5.857 1.585 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.275 3.839 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.387 3.680 -0.556 1.00 0.00 H new ATOM 100 N PHE A 9 -3.295 1.988 0.611 1.00 0.00 N ATOM 101 CA PHE A 9 -2.225 1.761 1.566 1.00 0.00 C ATOM 102 C PHE A 9 -0.932 1.356 0.855 1.00 0.00 C ATOM 103 O PHE A 9 0.160 1.554 1.385 1.00 0.00 O ATOM 104 CB PHE A 9 -2.673 0.616 2.476 1.00 0.00 C ATOM 105 CG PHE A 9 -2.082 0.673 3.886 1.00 0.00 C ATOM 106 CD1 PHE A 9 -2.089 1.843 4.579 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.549 -0.447 4.446 1.00 0.00 C ATOM 108 CE1 PHE A 9 -1.541 1.896 5.888 1.00 0.00 C ATOM 109 CE2 PHE A 9 -1.001 -0.393 5.755 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.008 0.777 6.448 1.00 0.00 C ATOM 0 H PHE A 9 -3.968 1.225 0.535 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.028 2.674 2.128 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.761 0.628 2.548 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.394 -0.331 2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.511 2.732 4.134 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.543 -1.376 3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.547 2.825 6.439 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.578 -1.282 6.200 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.590 0.818 7.443 1.00 0.00 H new ATOM 120 N ILE A 10 -1.098 0.797 -0.334 1.00 0.00 N ATOM 121 CA ILE A 10 0.042 0.363 -1.123 1.00 0.00 C ATOM 122 C ILE A 10 0.976 1.552 -1.359 1.00 0.00 C ATOM 123 O ILE A 10 2.181 1.373 -1.529 1.00 0.00 O ATOM 124 CB ILE A 10 -0.426 -0.316 -2.412 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.343 -1.502 -2.105 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.766 -0.724 -3.281 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.518 -2.392 -3.337 1.00 0.00 C ATOM 0 H ILE A 10 -2.005 0.634 -0.771 1.00 0.00 H new ATOM 0 HA ILE A 10 0.615 -0.391 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.011 0.404 -2.984 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.925 -2.087 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.316 -1.138 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.406 -1.204 -4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.345 0.161 -3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.397 -1.420 -2.729 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.174 -3.227 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.958 -1.810 -4.147 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.546 -2.774 -3.651 1.00 0.00 H new ATOM 139 N GLU A 11 0.384 2.736 -1.360 1.00 0.00 N ATOM 140 CA GLU A 11 1.149 3.954 -1.570 1.00 0.00 C ATOM 141 C GLU A 11 2.200 4.119 -0.472 1.00 0.00 C ATOM 142 O GLU A 11 3.182 4.839 -0.649 1.00 0.00 O ATOM 143 CB GLU A 11 0.229 5.175 -1.636 1.00 0.00 C ATOM 144 CG GLU A 11 -0.114 5.679 -0.234 1.00 0.00 C ATOM 145 CD GLU A 11 -1.143 6.811 -0.295 1.00 0.00 C ATOM 146 OE1 GLU A 11 -2.335 6.484 -0.477 1.00 0.00 O ATOM 147 OE2 GLU A 11 -0.712 7.977 -0.157 1.00 0.00 O ATOM 0 H GLU A 11 -0.616 2.879 -1.219 1.00 0.00 H new ATOM 0 HA GLU A 11 1.663 3.875 -2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.713 5.970 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.687 4.916 -2.168 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.506 4.858 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.791 6.031 0.261 1.00 0.00 H new ATOM 154 N ASN A 12 1.958 3.439 0.640 1.00 0.00 N ATOM 155 CA ASN A 12 2.872 3.502 1.769 1.00 0.00 C ATOM 156 C ASN A 12 3.530 2.134 1.962 1.00 0.00 C ATOM 157 O ASN A 12 4.697 2.050 2.342 1.00 0.00 O ATOM 158 CB ASN A 12 2.130 3.856 3.059 1.00 0.00 C ATOM 159 CG ASN A 12 1.616 5.297 3.016 1.00 0.00 C ATOM 160 OD1 ASN A 12 0.430 5.564 3.129 1.00 0.00 O ATOM 161 ND2 ASN A 12 2.570 6.208 2.850 1.00 0.00 N ATOM 0 H ASN A 12 1.143 2.842 0.783 1.00 0.00 H new ATOM 0 HA ASN A 12 3.616 4.270 1.559 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.294 3.172 3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.796 3.728 3.913 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.328 7.198 2.811 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.544 5.917 2.762 1.00 0.00 H new ATOM 168 N ALA A 13 2.753 1.095 1.694 1.00 0.00 N ATOM 169 CA ALA A 13 3.245 -0.264 1.833 1.00 0.00 C ATOM 170 C ALA A 13 4.163 -0.594 0.655 1.00 0.00 C ATOM 171 O ALA A 13 4.901 -1.577 0.694 1.00 0.00 O ATOM 172 CB ALA A 13 2.061 -1.228 1.937 1.00 0.00 C ATOM 0 H ALA A 13 1.785 1.168 1.381 1.00 0.00 H new ATOM 0 HA ALA A 13 3.831 -0.367 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.430 -2.248 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.457 -0.970 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.451 -1.153 1.037 1.00 0.00 H new ATOM 178 N TRP A 14 4.088 0.249 -0.366 1.00 0.00 N ATOM 179 CA TRP A 14 4.903 0.060 -1.553 1.00 0.00 C ATOM 180 C TRP A 14 6.079 1.036 -1.481 1.00 0.00 C ATOM 181 O TRP A 14 7.202 0.641 -1.174 1.00 0.00 O ATOM 182 CB TRP A 14 4.067 0.222 -2.824 1.00 0.00 C ATOM 183 CG TRP A 14 4.769 -0.257 -4.096 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.804 -1.102 -4.199 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.441 0.116 -5.452 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.167 -1.299 -5.516 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.311 -0.536 -6.302 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.443 0.975 -5.942 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.271 -0.395 -7.695 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.416 1.104 -7.337 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.285 0.455 -8.206 1.00 0.00 C ATOM 0 H TRP A 14 3.475 1.064 -0.395 1.00 0.00 H new ATOM 0 HA TRP A 14 5.297 -0.956 -1.592 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.135 -0.330 -2.706 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.803 1.273 -2.941 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.293 -1.570 -3.357 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.924 -1.895 -5.851 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.752 1.495 -5.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.964 -0.915 -8.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.668 1.753 -7.767 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.199 0.607 -9.272 1.00 0.00 H new ATOM 202 N GLU A 15 5.779 2.294 -1.769 1.00 0.00 N ATOM 203 CA GLU A 15 6.795 3.332 -1.740 1.00 0.00 C ATOM 204 C GLU A 15 7.760 3.097 -0.576 1.00 0.00 C ATOM 205 O GLU A 15 8.948 3.398 -0.680 1.00 0.00 O ATOM 206 CB GLU A 15 6.160 4.721 -1.654 1.00 0.00 C ATOM 207 CG GLU A 15 7.199 5.816 -1.908 1.00 0.00 C ATOM 208 CD GLU A 15 6.543 7.069 -2.491 1.00 0.00 C ATOM 209 OE1 GLU A 15 6.252 7.042 -3.707 1.00 0.00 O ATOM 210 OE2 GLU A 15 6.348 8.025 -1.710 1.00 0.00 O ATOM 0 H GLU A 15 4.846 2.618 -2.024 1.00 0.00 H new ATOM 0 HA GLU A 15 7.360 3.285 -2.671 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.355 4.802 -2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.713 4.860 -0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.704 6.066 -0.975 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.961 5.447 -2.594 1.00 0.00 H new ATOM 217 N GLY A 16 7.213 2.562 0.506 1.00 0.00 N ATOM 218 CA GLY A 16 8.011 2.284 1.688 1.00 0.00 C ATOM 219 C GLY A 16 9.097 1.251 1.386 1.00 0.00 C ATOM 220 O GLY A 16 10.283 1.519 1.572 1.00 0.00 O ATOM 0 H GLY A 16 6.227 2.314 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.470 3.205 2.046 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.367 1.917 2.488 1.00 0.00 H new ATOM 224 N MET A 17 8.655 0.091 0.924 1.00 0.00 N ATOM 225 CA MET A 17 9.574 -0.985 0.594 1.00 0.00 C ATOM 226 C MET A 17 10.447 -0.611 -0.607 1.00 0.00 C ATOM 227 O MET A 17 11.394 -1.323 -0.936 1.00 0.00 O ATOM 228 CB MET A 17 8.783 -2.255 0.275 1.00 0.00 C ATOM 229 CG MET A 17 7.830 -2.025 -0.900 1.00 0.00 C ATOM 230 SD MET A 17 7.541 -3.562 -1.760 1.00 0.00 S ATOM 231 CE MET A 17 6.346 -4.310 -0.666 1.00 0.00 C ATOM 0 H MET A 17 7.671 -0.128 0.770 1.00 0.00 H new ATOM 0 HA MET A 17 10.223 -1.158 1.452 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.471 -3.066 0.037 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.216 -2.565 1.153 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.886 -1.617 -0.539 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.254 -1.290 -1.584 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.095 -5.307 -1.028 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.767 -4.384 0.337 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.445 -3.697 -0.637 1.00 0.00 H new ATOM 241 N ILE A 18 10.095 0.506 -1.228 1.00 0.00 N ATOM 242 CA ILE A 18 10.833 0.982 -2.385 1.00 0.00 C ATOM 243 C ILE A 18 11.969 1.893 -1.919 1.00 0.00 C ATOM 244 O ILE A 18 13.038 1.921 -2.527 1.00 0.00 O ATOM 245 CB ILE A 18 9.887 1.643 -3.389 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.864 0.638 -3.923 1.00 0.00 C ATOM 247 CG2 ILE A 18 10.670 2.317 -4.518 1.00 0.00 C ATOM 248 CD1 ILE A 18 9.408 -0.102 -5.146 1.00 0.00 C ATOM 0 H ILE A 18 9.309 1.094 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 18 11.290 0.147 -2.916 1.00 0.00 H new ATOM 0 HB ILE A 18 9.331 2.424 -2.871 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.612 -0.079 -3.142 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.943 1.157 -4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.974 2.779 -5.218 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.326 3.081 -4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.269 1.571 -5.041 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.661 -0.810 -5.505 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.636 0.616 -5.934 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.315 -0.640 -4.872 1.00 0.00 H new ATOM 260 N ASP A 19 11.701 2.619 -0.842 1.00 0.00 N ATOM 261 CA ASP A 19 12.687 3.529 -0.287 1.00 0.00 C ATOM 262 C ASP A 19 13.284 2.917 0.981 1.00 0.00 C ATOM 263 O ASP A 19 12.824 1.876 1.448 1.00 0.00 O ATOM 264 CB ASP A 19 12.051 4.869 0.089 1.00 0.00 C ATOM 265 CG ASP A 19 12.017 5.906 -1.035 1.00 0.00 C ATOM 266 OD1 ASP A 19 13.051 6.031 -1.725 1.00 0.00 O ATOM 267 OD2 ASP A 19 10.956 6.552 -1.179 1.00 0.00 O ATOM 0 H ASP A 19 10.814 2.594 -0.339 1.00 0.00 H new ATOM 0 HA ASP A 19 13.455 3.694 -1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.031 4.688 0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.597 5.289 0.934 1.00 0.00 H new