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= -0.0799 (180deg=-0.366) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -137:sc=-0.00739 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.494 -3.770 1.646 1.00 0.00 N ATOM 2 CA GLY A 1 -14.172 -2.362 1.494 1.00 0.00 C ATOM 3 C GLY A 1 -12.737 -2.076 1.941 1.00 0.00 C ATOM 4 O GLY A 1 -12.107 -1.136 1.457 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.378 -3.981 1.140 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.723 -4.347 1.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.612 -3.992 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.298 -2.067 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.866 -1.761 2.081 1.00 0.00 H new ATOM 8 N LEU A 2 -12.261 -2.904 2.858 1.00 0.00 N ATOM 9 CA LEU A 2 -10.912 -2.752 3.377 1.00 0.00 C ATOM 10 C LEU A 2 -9.911 -3.253 2.335 1.00 0.00 C ATOM 11 O LEU A 2 -8.953 -2.556 2.002 1.00 0.00 O ATOM 12 CB LEU A 2 -10.779 -3.440 4.736 1.00 0.00 C ATOM 13 CG LEU A 2 -9.794 -2.801 5.719 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.529 -1.947 6.754 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.909 -3.862 6.375 1.00 0.00 C ATOM 0 H LEU A 2 -12.785 -3.683 3.256 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.689 -1.700 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.763 -3.468 5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.476 -4.474 4.569 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.137 -2.135 5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.807 -1.505 7.440 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.080 -1.155 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.225 -2.572 7.313 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.219 -3.382 7.068 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.533 -4.572 6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.343 -4.390 5.607 1.00 0.00 H new ATOM 27 N PHE A 3 -10.166 -4.459 1.847 1.00 0.00 N ATOM 28 CA PHE A 3 -9.299 -5.061 0.849 1.00 0.00 C ATOM 29 C PHE A 3 -9.155 -4.152 -0.374 1.00 0.00 C ATOM 30 O PHE A 3 -8.182 -4.258 -1.119 1.00 0.00 O ATOM 31 CB PHE A 3 -9.957 -6.373 0.418 1.00 0.00 C ATOM 32 CG PHE A 3 -8.966 -7.506 0.142 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.955 -7.752 1.017 1.00 0.00 C ATOM 34 CD2 PHE A 3 -9.096 -8.266 -0.978 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.035 -8.803 0.762 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.177 -9.317 -1.234 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.165 -9.563 -0.358 1.00 0.00 C ATOM 0 H PHE A 3 -10.961 -5.035 2.125 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.306 -5.221 1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.650 -6.692 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.547 -6.193 -0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.852 -7.148 1.906 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.899 -8.070 -1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.232 -8.999 1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.281 -9.921 -2.123 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.465 -10.362 -0.552 1.00 0.00 H new ATOM 47 N GLY A 4 -10.137 -3.277 -0.541 1.00 0.00 N ATOM 48 CA GLY A 4 -10.132 -2.351 -1.659 1.00 0.00 C ATOM 49 C GLY A 4 -9.388 -1.062 -1.300 1.00 0.00 C ATOM 50 O GLY A 4 -8.938 -0.334 -2.182 1.00 0.00 O ATOM 0 H GLY A 4 -10.941 -3.191 0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.659 -2.820 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.157 -2.116 -1.946 1.00 0.00 H new ATOM 54 N ALA A 5 -9.284 -0.820 -0.001 1.00 0.00 N ATOM 55 CA ALA A 5 -8.604 0.369 0.487 1.00 0.00 C ATOM 56 C ALA A 5 -7.096 0.111 0.517 1.00 0.00 C ATOM 57 O ALA A 5 -6.300 1.043 0.403 1.00 0.00 O ATOM 58 CB ALA A 5 -9.159 0.747 1.861 1.00 0.00 C ATOM 0 H ALA A 5 -9.659 -1.427 0.728 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.781 1.214 -0.179 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.649 1.638 2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.227 0.948 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.997 -0.075 2.558 1.00 0.00 H new ATOM 64 N ILE A 6 -6.748 -1.158 0.672 1.00 0.00 N ATOM 65 CA ILE A 6 -5.349 -1.550 0.720 1.00 0.00 C ATOM 66 C ILE A 6 -4.585 -0.834 -0.396 1.00 0.00 C ATOM 67 O ILE A 6 -3.488 -0.324 -0.174 1.00 0.00 O ATOM 68 CB ILE A 6 -5.218 -3.073 0.674 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.030 -3.728 1.794 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.748 -3.499 0.709 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.647 -5.200 1.961 1.00 0.00 C ATOM 0 H ILE A 6 -7.410 -1.928 0.766 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.899 -1.242 1.664 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.633 -3.422 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.860 -3.196 2.730 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.094 -3.649 1.571 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.683 -4.587 0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.227 -3.078 -0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.286 -3.136 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.239 -5.641 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.841 -5.734 1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.588 -5.275 2.208 1.00 0.00 H new ATOM 83 N ALA A 7 -5.196 -0.818 -1.572 1.00 0.00 N ATOM 84 CA ALA A 7 -4.586 -0.173 -2.723 1.00 0.00 C ATOM 85 C ALA A 7 -4.067 1.206 -2.313 1.00 0.00 C ATOM 86 O ALA A 7 -2.964 1.596 -2.693 1.00 0.00 O ATOM 87 CB ALA A 7 -5.604 -0.098 -3.863 1.00 0.00 C ATOM 0 H ALA A 7 -6.106 -1.241 -1.753 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.735 -0.752 -3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.148 0.386 -4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.920 -1.105 -4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.470 0.479 -3.540 1.00 0.00 H new ATOM 93 N GLY A 8 -4.886 1.907 -1.542 1.00 0.00 N ATOM 94 CA GLY A 8 -4.522 3.235 -1.076 1.00 0.00 C ATOM 95 C GLY A 8 -3.326 3.173 -0.125 1.00 0.00 C ATOM 96 O GLY A 8 -2.537 4.115 -0.052 1.00 0.00 O ATOM 0 H GLY A 8 -5.800 1.581 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.281 3.870 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.372 3.692 -0.568 1.00 0.00 H new ATOM 100 N PHE A 9 -3.227 2.056 0.581 1.00 0.00 N ATOM 101 CA PHE A 9 -2.140 1.859 1.524 1.00 0.00 C ATOM 102 C PHE A 9 -0.846 1.482 0.799 1.00 0.00 C ATOM 103 O PHE A 9 0.248 1.709 1.315 1.00 0.00 O ATOM 104 CB PHE A 9 -2.549 0.708 2.444 1.00 0.00 C ATOM 105 CG PHE A 9 -1.613 0.502 3.637 1.00 0.00 C ATOM 106 CD1 PHE A 9 -1.273 1.557 4.424 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.121 -0.736 3.910 1.00 0.00 C ATOM 108 CE1 PHE A 9 -0.404 1.367 5.531 1.00 0.00 C ATOM 109 CE2 PHE A 9 -0.253 -0.928 5.018 1.00 0.00 C ATOM 110 CZ PHE A 9 0.088 0.128 5.804 1.00 0.00 C ATOM 0 H PHE A 9 -3.883 1.277 0.518 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.958 2.779 2.080 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.557 0.893 2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.587 -0.213 1.862 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.664 2.540 4.207 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.390 -1.574 3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.134 2.205 6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.136 -1.912 5.236 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.750 -0.017 6.645 1.00 0.00 H new ATOM 120 N ILE A 10 -1.014 0.912 -0.386 1.00 0.00 N ATOM 121 CA ILE A 10 0.127 0.502 -1.187 1.00 0.00 C ATOM 122 C ILE A 10 1.030 1.710 -1.439 1.00 0.00 C ATOM 123 O ILE A 10 2.236 1.561 -1.623 1.00 0.00 O ATOM 124 CB ILE A 10 -0.340 -0.196 -2.466 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.225 -1.401 -2.142 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.851 -0.579 -3.347 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.394 -2.303 -3.367 1.00 0.00 C ATOM 0 H ILE A 10 -1.923 0.725 -0.810 1.00 0.00 H new ATOM 0 HA ILE A 10 0.725 -0.234 -0.650 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.949 0.506 -3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.784 -1.971 -1.324 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.202 -1.058 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.492 -1.073 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.405 0.319 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.506 -1.256 -2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.027 -3.152 -3.109 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.857 -1.737 -4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.418 -2.664 -3.691 1.00 0.00 H new ATOM 139 N GLU A 11 0.410 2.882 -1.439 1.00 0.00 N ATOM 140 CA GLU A 11 1.142 4.115 -1.666 1.00 0.00 C ATOM 141 C GLU A 11 2.202 4.311 -0.580 1.00 0.00 C ATOM 142 O GLU A 11 3.163 5.054 -0.773 1.00 0.00 O ATOM 143 CB GLU A 11 0.191 5.313 -1.727 1.00 0.00 C ATOM 144 CG GLU A 11 -0.761 5.198 -2.918 1.00 0.00 C ATOM 145 CD GLU A 11 -2.025 6.030 -2.692 1.00 0.00 C ATOM 146 OE1 GLU A 11 -2.147 6.584 -1.579 1.00 0.00 O ATOM 147 OE2 GLU A 11 -2.840 6.092 -3.638 1.00 0.00 O ATOM 0 H GLU A 11 -0.591 3.002 -1.285 1.00 0.00 H new ATOM 0 HA GLU A 11 1.647 4.043 -2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.383 5.373 -0.803 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.767 6.235 -1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.257 5.534 -3.824 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.032 4.153 -3.072 1.00 0.00 H new ATOM 154 N ASN A 12 1.990 3.633 0.538 1.00 0.00 N ATOM 155 CA ASN A 12 2.916 3.723 1.655 1.00 0.00 C ATOM 156 C ASN A 12 3.609 2.372 1.847 1.00 0.00 C ATOM 157 O ASN A 12 4.782 2.319 2.212 1.00 0.00 O ATOM 158 CB ASN A 12 2.182 4.066 2.952 1.00 0.00 C ATOM 159 CG ASN A 12 2.055 5.582 3.125 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.829 6.219 3.820 1.00 0.00 O ATOM 161 ND2 ASN A 12 1.038 6.119 2.457 1.00 0.00 N ATOM 0 H ASN A 12 1.191 3.019 0.695 1.00 0.00 H new ATOM 0 HA ASN A 12 3.639 4.507 1.432 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.191 3.613 2.944 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.719 3.643 3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.868 7.123 2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.428 5.526 1.893 1.00 0.00 H new ATOM 168 N ALA A 13 2.853 1.314 1.593 1.00 0.00 N ATOM 169 CA ALA A 13 3.379 -0.033 1.734 1.00 0.00 C ATOM 170 C ALA A 13 4.291 -0.346 0.545 1.00 0.00 C ATOM 171 O ALA A 13 5.052 -1.312 0.580 1.00 0.00 O ATOM 172 CB ALA A 13 2.220 -1.024 1.856 1.00 0.00 C ATOM 0 H ALA A 13 1.880 1.362 1.290 1.00 0.00 H new ATOM 0 HA ALA A 13 3.977 -0.118 2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.615 -2.034 1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.620 -0.776 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.599 -0.969 0.962 1.00 0.00 H new ATOM 178 N TRP A 14 4.183 0.488 -0.478 1.00 0.00 N ATOM 179 CA TRP A 14 4.989 0.312 -1.674 1.00 0.00 C ATOM 180 C TRP A 14 6.141 1.318 -1.621 1.00 0.00 C ATOM 181 O TRP A 14 7.277 0.951 -1.326 1.00 0.00 O ATOM 182 CB TRP A 14 4.134 0.448 -2.935 1.00 0.00 C ATOM 183 CG TRP A 14 4.831 -0.021 -4.214 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.885 -0.841 -4.326 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.478 0.336 -5.567 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.236 -1.037 -5.646 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.353 -0.298 -6.425 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.452 1.169 -6.051 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.292 -0.167 -7.818 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.405 1.290 -7.445 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.279 0.657 -8.322 1.00 0.00 C ATOM 0 H TRP A 14 3.550 1.287 -0.504 1.00 0.00 H new ATOM 0 HA TRP A 14 5.407 -0.694 -1.713 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.216 -0.125 -2.803 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.844 1.492 -3.054 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.396 -1.292 -3.488 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.002 -1.617 -5.987 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.756 1.675 -5.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.989 -0.674 -8.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.636 1.919 -7.869 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.177 0.801 -9.388 1.00 0.00 H new ATOM 202 N GLU A 15 5.807 2.567 -1.912 1.00 0.00 N ATOM 203 CA GLU A 15 6.800 3.628 -1.901 1.00 0.00 C ATOM 204 C GLU A 15 7.783 3.423 -0.747 1.00 0.00 C ATOM 205 O GLU A 15 8.973 3.701 -0.886 1.00 0.00 O ATOM 206 CB GLU A 15 6.132 5.002 -1.815 1.00 0.00 C ATOM 207 CG GLU A 15 5.796 5.358 -0.365 1.00 0.00 C ATOM 208 CD GLU A 15 5.102 6.719 -0.282 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.277 7.505 -1.238 1.00 0.00 O ATOM 210 OE2 GLU A 15 4.411 6.943 0.737 1.00 0.00 O ATOM 0 H GLU A 15 4.864 2.868 -2.157 1.00 0.00 H new ATOM 0 HA GLU A 15 7.357 3.589 -2.837 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.794 5.759 -2.235 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.222 5.006 -2.415 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.151 4.590 0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.709 5.374 0.230 1.00 0.00 H new ATOM 217 N GLY A 16 7.250 2.938 0.364 1.00 0.00 N ATOM 218 CA GLY A 16 8.066 2.693 1.540 1.00 0.00 C ATOM 219 C GLY A 16 8.973 1.478 1.335 1.00 0.00 C ATOM 220 O GLY A 16 10.174 1.544 1.592 1.00 0.00 O ATOM 0 H GLY A 16 6.262 2.708 0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.673 3.572 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.423 2.530 2.405 1.00 0.00 H new ATOM 224 N MET A 17 8.363 0.396 0.873 1.00 0.00 N ATOM 225 CA MET A 17 9.101 -0.832 0.630 1.00 0.00 C ATOM 226 C MET A 17 10.096 -0.656 -0.519 1.00 0.00 C ATOM 227 O MET A 17 10.923 -1.532 -0.768 1.00 0.00 O ATOM 228 CB MET A 17 8.122 -1.957 0.290 1.00 0.00 C ATOM 229 CG MET A 17 7.735 -2.744 1.543 1.00 0.00 C ATOM 230 SD MET A 17 7.427 -4.452 1.121 1.00 0.00 S ATOM 231 CE MET A 17 9.105 -5.040 0.965 1.00 0.00 C ATOM 0 H MET A 17 7.367 0.344 0.661 1.00 0.00 H new ATOM 0 HA MET A 17 9.658 -1.083 1.532 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.228 -1.538 -0.172 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.573 -2.628 -0.441 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.533 -2.682 2.282 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.846 -2.307 1.997 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.187 -5.677 0.084 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.780 -4.190 0.862 1.00 0.00 H new ATOM 0 HE3 MET A 17 9.374 -5.612 1.853 1.00 0.00 H new ATOM 241 N ILE A 18 9.982 0.482 -1.189 1.00 0.00 N ATOM 242 CA ILE A 18 10.860 0.783 -2.306 1.00 0.00 C ATOM 243 C ILE A 18 12.028 1.641 -1.814 1.00 0.00 C ATOM 244 O ILE A 18 13.152 1.498 -2.292 1.00 0.00 O ATOM 245 CB ILE A 18 10.070 1.418 -3.453 1.00 0.00 C ATOM 246 CG1 ILE A 18 9.050 0.435 -4.027 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.011 1.963 -4.530 1.00 0.00 C ATOM 248 CD1 ILE A 18 8.195 1.100 -5.108 1.00 0.00 C ATOM 0 H ILE A 18 9.295 1.206 -0.979 1.00 0.00 H new ATOM 0 HA ILE A 18 11.287 -0.134 -2.713 1.00 0.00 H new ATOM 0 HB ILE A 18 9.511 2.265 -3.055 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.567 -0.427 -4.447 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.408 0.064 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.425 2.409 -5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.664 2.719 -4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.616 1.149 -4.930 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.478 0.379 -5.500 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.660 1.947 -4.679 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.837 1.448 -5.917 1.00 0.00 H new ATOM 260 N ASP A 19 11.721 2.513 -0.866 1.00 0.00 N ATOM 261 CA ASP A 19 12.730 3.394 -0.303 1.00 0.00 C ATOM 262 C ASP A 19 13.610 2.601 0.665 1.00 0.00 C ATOM 263 O ASP A 19 14.831 2.568 0.516 1.00 0.00 O ATOM 264 CB ASP A 19 12.087 4.542 0.475 1.00 0.00 C ATOM 265 CG ASP A 19 12.889 5.845 0.488 1.00 0.00 C ATOM 266 OD1 ASP A 19 13.320 6.257 -0.611 1.00 0.00 O ATOM 267 OD2 ASP A 19 13.055 6.399 1.596 1.00 0.00 O ATOM 0 H ASP A 19 10.787 2.629 -0.473 1.00 0.00 H new ATOM 0 HA ASP A 19 13.318 3.801 -1.125 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.104 4.743 0.050 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.930 4.220 1.504 1.00 0.00 H new