USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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+ -131:sc= 0.118 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.22 K(o=1.2,f=-0.038) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.736 -6.440 -0.467 1.00 1.00 N ATOM 2 CA GLY A 1 -12.169 -7.023 0.761 1.00 1.00 C ATOM 3 C GLY A 1 -10.805 -6.418 1.050 1.00 1.00 C ATOM 4 O GLY A 1 -10.490 -5.359 0.512 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.715 -6.137 -0.288 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.167 -5.619 -0.756 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.727 -7.152 -1.225 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.840 -6.843 1.601 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.079 -8.104 0.651 1.00 1.00 H new ATOM 8 N LEU A 2 -9.995 -7.106 1.864 1.00 1.00 N ATOM 9 CA LEU A 2 -8.675 -6.684 2.340 1.00 1.00 C ATOM 10 C LEU A 2 -7.786 -6.114 1.256 1.00 1.00 C ATOM 11 O LEU A 2 -7.125 -5.109 1.475 1.00 1.00 O ATOM 12 CB LEU A 2 -7.974 -7.884 2.974 1.00 1.00 C ATOM 13 CG LEU A 2 -6.784 -7.489 3.872 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.197 -6.647 5.088 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.114 -8.773 4.357 1.00 1.00 C ATOM 0 H LEU A 2 -10.259 -8.022 2.227 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.842 -5.883 3.060 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.696 -8.447 3.566 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.621 -8.548 2.185 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.108 -6.873 3.280 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.314 -6.403 5.678 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.673 -5.727 4.749 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.898 -7.213 5.701 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.267 -8.523 4.996 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.832 -9.367 4.923 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.764 -9.347 3.499 1.00 1.00 H new ATOM 26 N PHE A 3 -7.764 -6.769 0.099 1.00 1.00 N ATOM 27 CA PHE A 3 -6.966 -6.334 -1.048 1.00 1.00 C ATOM 28 C PHE A 3 -7.217 -4.867 -1.414 1.00 1.00 C ATOM 29 O PHE A 3 -6.301 -4.134 -1.774 1.00 1.00 O ATOM 30 CB PHE A 3 -7.263 -7.242 -2.241 1.00 1.00 C ATOM 31 CG PHE A 3 -6.136 -7.276 -3.256 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.078 -6.317 -4.286 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.116 -8.240 -3.144 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.012 -6.328 -5.203 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.050 -8.252 -4.063 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.000 -7.297 -5.093 1.00 1.00 C ATOM 0 H PHE A 3 -8.300 -7.620 -0.072 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.914 -6.411 -0.774 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.452 -8.254 -1.882 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.175 -6.902 -2.731 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.854 -5.571 -4.372 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.152 -8.972 -2.351 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -4.971 -5.592 -5.992 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.271 -8.995 -3.977 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.184 -7.308 -5.800 1.00 1.00 H new ATOM 45 N GLY A 4 -8.463 -4.431 -1.248 1.00 1.00 N ATOM 46 CA GLY A 4 -8.877 -3.046 -1.419 1.00 1.00 C ATOM 47 C GLY A 4 -8.281 -2.131 -0.347 1.00 1.00 C ATOM 48 O GLY A 4 -7.968 -0.981 -0.641 1.00 1.00 O ATOM 0 H GLY A 4 -9.230 -5.049 -0.984 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.571 -2.696 -2.405 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.965 -2.986 -1.382 1.00 1.00 H new ATOM 52 N ALA A 5 -8.075 -2.622 0.880 1.00 1.00 N ATOM 53 CA ALA A 5 -7.396 -1.863 1.919 1.00 1.00 C ATOM 54 C ALA A 5 -5.889 -1.790 1.671 1.00 1.00 C ATOM 55 O ALA A 5 -5.302 -0.727 1.869 1.00 1.00 O ATOM 56 CB ALA A 5 -7.723 -2.450 3.299 1.00 1.00 C ATOM 0 H ALA A 5 -8.375 -3.552 1.173 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.762 -0.837 1.892 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.210 -1.875 4.070 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.799 -2.405 3.468 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.393 -3.488 3.340 1.00 1.00 H new ATOM 62 N ILE A 6 -5.267 -2.864 1.167 1.00 1.00 N ATOM 63 CA ILE A 6 -3.910 -2.797 0.648 1.00 1.00 C ATOM 64 C ILE A 6 -3.842 -1.766 -0.485 1.00 1.00 C ATOM 65 O ILE A 6 -2.902 -0.981 -0.509 1.00 1.00 O ATOM 66 CB ILE A 6 -3.415 -4.194 0.216 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.664 -5.201 1.358 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.924 -4.142 -0.175 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.089 -6.598 1.137 1.00 1.00 C ATOM 0 H ILE A 6 -5.691 -3.790 1.111 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.234 -2.465 1.436 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.971 -4.522 -0.663 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.242 -4.794 2.277 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.739 -5.290 1.513 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.592 -5.135 -0.477 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.789 -3.447 -1.004 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.335 -3.807 0.679 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.319 -7.227 1.997 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.529 -7.035 0.240 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.008 -6.531 1.016 1.00 1.00 H new ATOM 80 N ALA A 7 -4.839 -1.702 -1.377 1.00 1.00 N ATOM 81 CA ALA A 7 -4.858 -0.704 -2.450 1.00 1.00 C ATOM 82 C ALA A 7 -5.001 0.703 -1.855 1.00 1.00 C ATOM 83 O ALA A 7 -4.359 1.636 -2.326 1.00 1.00 O ATOM 84 CB ALA A 7 -5.980 -1.012 -3.447 1.00 1.00 C ATOM 0 H ALA A 7 -5.642 -2.330 -1.375 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.915 -0.745 -2.995 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.980 -0.262 -4.238 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.819 -1.998 -3.883 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.940 -0.996 -2.931 1.00 1.00 H new ATOM 90 N GLY A 8 -5.771 0.837 -0.769 1.00 1.00 N ATOM 91 CA GLY A 8 -5.758 1.999 0.104 1.00 1.00 C ATOM 92 C GLY A 8 -4.331 2.376 0.509 1.00 1.00 C ATOM 93 O GLY A 8 -3.924 3.507 0.261 1.00 1.00 O ATOM 0 H GLY A 8 -6.433 0.120 -0.473 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.229 2.842 -0.402 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.349 1.792 0.996 1.00 1.00 H new ATOM 97 N PHE A 9 -3.571 1.451 1.108 1.00 1.00 N ATOM 98 CA PHE A 9 -2.190 1.682 1.540 1.00 1.00 C ATOM 99 C PHE A 9 -1.264 2.046 0.370 1.00 1.00 C ATOM 100 O PHE A 9 -0.459 2.969 0.500 1.00 1.00 O ATOM 101 CB PHE A 9 -1.679 0.454 2.303 1.00 1.00 C ATOM 102 CG PHE A 9 -0.175 0.416 2.495 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.446 1.313 3.381 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.605 -0.498 1.758 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.839 1.271 3.563 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.997 -0.539 1.942 1.00 1.00 C ATOM 107 CZ PHE A 9 2.615 0.339 2.851 1.00 1.00 C ATOM 0 H PHE A 9 -3.904 0.508 1.308 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.182 2.544 2.208 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.159 0.424 3.281 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.988 -0.445 1.769 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.148 2.035 3.922 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.133 -1.166 1.053 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.314 1.955 4.250 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.594 -1.246 1.385 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.684 0.297 3.002 1.00 1.00 H new ATOM 116 N ILE A 10 -1.402 1.376 -0.779 1.00 1.00 N ATOM 117 CA ILE A 10 -0.748 1.717 -2.038 1.00 1.00 C ATOM 118 C ILE A 10 -0.955 3.198 -2.432 1.00 1.00 C ATOM 119 O ILE A 10 -0.076 3.774 -3.071 1.00 1.00 O ATOM 120 CB ILE A 10 -1.148 0.665 -3.102 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.468 -0.677 -2.721 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.856 1.096 -4.543 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.244 -1.703 -3.838 1.00 1.00 C ATOM 0 H ILE A 10 -1.996 0.550 -0.856 1.00 1.00 H new ATOM 0 HA ILE A 10 0.336 1.659 -1.936 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.232 0.548 -3.092 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.500 -0.448 -2.276 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.071 -1.151 -1.946 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.164 0.306 -5.228 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.408 2.008 -4.769 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.212 1.280 -4.658 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.239 -2.589 -3.426 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.203 -1.982 -4.274 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.392 -1.268 -4.609 1.00 1.00 H new ATOM 134 N GLU A 11 -2.024 3.858 -1.972 1.00 1.00 N ATOM 135 CA GLU A 11 -2.261 5.289 -2.177 1.00 1.00 C ATOM 136 C GLU A 11 -2.007 6.126 -0.903 1.00 1.00 C ATOM 137 O GLU A 11 -2.196 7.342 -0.918 1.00 1.00 O ATOM 138 CB GLU A 11 -3.703 5.485 -2.667 1.00 1.00 C ATOM 139 CG GLU A 11 -4.017 4.801 -4.011 1.00 1.00 C ATOM 140 CD GLU A 11 -3.107 5.225 -5.170 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.730 6.418 -5.213 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.829 4.353 -6.023 1.00 1.00 O ATOM 0 H GLU A 11 -2.763 3.402 -1.436 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.551 5.645 -2.924 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.386 5.101 -1.910 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.900 6.553 -2.762 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.939 3.722 -3.881 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.051 5.016 -4.281 1.00 1.00 H new ATOM 147 N ASN A 12 -1.615 5.506 0.219 1.00 1.00 N ATOM 148 CA ASN A 12 -1.622 6.098 1.559 1.00 1.00 C ATOM 149 C ASN A 12 -0.494 5.468 2.382 1.00 1.00 C ATOM 150 O ASN A 12 -0.732 4.680 3.299 1.00 1.00 O ATOM 151 CB ASN A 12 -2.975 5.906 2.276 1.00 1.00 C ATOM 152 CG ASN A 12 -4.122 6.683 1.646 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.392 7.820 2.018 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.835 6.075 0.710 1.00 1.00 N ATOM 0 H ASN A 12 -1.273 4.545 0.215 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.467 7.172 1.459 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.226 4.845 2.279 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.870 6.212 3.317 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.628 6.553 0.282 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.591 5.129 0.417 1.00 1.00 H new ATOM 160 N GLY A 13 0.746 5.827 2.045 1.00 1.00 N ATOM 161 CA GLY A 13 1.928 5.470 2.828 1.00 1.00 C ATOM 162 C GLY A 13 2.748 4.324 2.236 1.00 1.00 C ATOM 163 O GLY A 13 3.726 3.914 2.862 1.00 1.00 O ATOM 0 H GLY A 13 0.959 6.378 1.214 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.567 6.348 2.922 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.614 5.195 3.835 1.00 1.00 H new ATOM 167 N TRP A 14 2.378 3.846 1.037 1.00 1.00 N ATOM 168 CA TRP A 14 3.004 2.754 0.290 1.00 1.00 C ATOM 169 C TRP A 14 4.522 2.724 0.405 1.00 1.00 C ATOM 170 O TRP A 14 5.109 1.661 0.600 1.00 1.00 O ATOM 171 CB TRP A 14 2.644 2.912 -1.189 1.00 1.00 C ATOM 172 CG TRP A 14 2.998 1.782 -2.119 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.504 0.573 -1.786 1.00 1.00 C ATOM 174 CD2 TRP A 14 2.956 1.791 -3.576 1.00 1.00 C ATOM 175 NE1 TRP A 14 3.713 -0.184 -2.920 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.413 0.529 -4.060 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.654 2.776 -4.532 1.00 1.00 C ATOM 178 CZ2 TRP A 14 3.526 0.250 -5.431 1.00 1.00 C ATOM 179 CZ3 TRP A 14 2.740 2.504 -5.912 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.170 1.242 -6.361 1.00 1.00 C ATOM 0 H TRP A 14 1.582 4.240 0.535 1.00 1.00 H new ATOM 0 HA TRP A 14 2.629 1.824 0.717 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.569 3.078 -1.257 1.00 1.00 H new ATOM 0 HB3 TRP A 14 3.130 3.815 -1.558 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.714 0.247 -0.778 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.047 -1.148 -2.915 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.351 3.759 -4.203 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 3.881 -0.713 -5.766 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.475 3.268 -6.628 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.227 1.036 -7.420 1.00 1.00 H new ATOM 190 N GLU A 15 5.138 3.899 0.273 1.00 1.00 N ATOM 191 CA GLU A 15 6.572 4.110 0.149 1.00 1.00 C ATOM 192 C GLU A 15 7.369 3.331 1.211 1.00 1.00 C ATOM 193 O GLU A 15 8.427 2.777 0.911 1.00 1.00 O ATOM 194 CB GLU A 15 6.815 5.623 0.252 1.00 1.00 C ATOM 195 CG GLU A 15 8.244 6.074 -0.084 1.00 1.00 C ATOM 196 CD GLU A 15 8.524 6.014 -1.588 1.00 1.00 C ATOM 197 OE1 GLU A 15 8.782 4.894 -2.081 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.453 7.087 -2.228 1.00 1.00 O ATOM 0 H GLU A 15 4.616 4.775 0.249 1.00 1.00 H new ATOM 0 HA GLU A 15 6.925 3.730 -0.810 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.122 6.134 -0.417 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.577 5.946 1.265 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.396 7.093 0.273 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.958 5.441 0.443 1.00 1.00 H new ATOM 203 N GLY A 16 6.830 3.203 2.434 1.00 1.00 N ATOM 204 CA GLY A 16 7.471 2.455 3.513 1.00 1.00 C ATOM 205 C GLY A 16 7.702 0.975 3.178 1.00 1.00 C ATOM 206 O GLY A 16 8.644 0.378 3.693 1.00 1.00 O ATOM 0 H GLY A 16 5.936 3.618 2.697 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.428 2.920 3.748 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.854 2.525 4.409 1.00 1.00 H new ATOM 210 N MET A 17 6.879 0.376 2.311 1.00 1.00 N ATOM 211 CA MET A 17 6.984 -0.991 1.830 1.00 1.00 C ATOM 212 C MET A 17 7.732 -1.073 0.493 1.00 1.00 C ATOM 213 O MET A 17 8.248 -2.131 0.141 1.00 1.00 O ATOM 214 CB MET A 17 5.545 -1.527 1.756 1.00 1.00 C ATOM 215 CG MET A 17 5.400 -2.840 1.001 1.00 1.00 C ATOM 216 SD MET A 17 5.024 -2.643 -0.766 1.00 1.00 S ATOM 217 CE MET A 17 5.817 -4.139 -1.407 1.00 1.00 C ATOM 0 H MET A 17 6.080 0.866 1.908 1.00 1.00 H new ATOM 0 HA MET A 17 7.580 -1.607 2.503 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.168 -1.662 2.770 1.00 1.00 H new ATOM 0 HB3 MET A 17 4.915 -0.776 1.279 1.00 1.00 H new ATOM 0 HG2 MET A 17 6.324 -3.409 1.103 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.609 -3.429 1.466 1.00 1.00 H new ATOM 0 HE1 MET A 17 5.686 -4.186 -2.488 1.00 1.00 H new ATOM 0 HE2 MET A 17 6.881 -4.116 -1.171 1.00 1.00 H new ATOM 0 HE3 MET A 17 5.362 -5.017 -0.948 1.00 1.00 H new ATOM 225 N ILE A 18 7.845 0.041 -0.230 1.00 1.00 N ATOM 226 CA ILE A 18 8.723 0.147 -1.386 1.00 1.00 C ATOM 227 C ILE A 18 10.166 0.074 -0.863 1.00 1.00 C ATOM 228 O ILE A 18 10.956 -0.739 -1.348 1.00 1.00 O ATOM 229 CB ILE A 18 8.409 1.415 -2.196 1.00 1.00 C ATOM 230 CG1 ILE A 18 6.926 1.374 -2.628 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.327 1.477 -3.421 1.00 1.00 C ATOM 232 CD1 ILE A 18 6.548 2.495 -3.589 1.00 1.00 C ATOM 0 H ILE A 18 7.327 0.896 -0.027 1.00 1.00 H new ATOM 0 HA ILE A 18 8.570 -0.670 -2.091 1.00 1.00 H new ATOM 0 HB ILE A 18 8.580 2.305 -1.590 1.00 1.00 H new ATOM 0 HG12 ILE A 18 6.719 0.414 -3.101 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.295 1.436 -1.742 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.106 2.376 -3.997 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.367 1.502 -3.095 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.163 0.598 -4.044 1.00 1.00 H new ATOM 0 HD11 ILE A 18 5.494 2.408 -3.853 1.00 1.00 H new ATOM 0 HD12 ILE A 18 6.724 3.459 -3.111 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.155 2.421 -4.491 1.00 1.00 H new ATOM 243 N ASP A 19 10.473 0.892 0.155 1.00 1.00 N ATOM 244 CA ASP A 19 11.709 0.855 0.936 1.00 1.00 C ATOM 245 C ASP A 19 11.861 -0.493 1.651 1.00 1.00 C ATOM 246 O ASP A 19 12.839 -1.204 1.426 1.00 1.00 O ATOM 247 CB ASP A 19 11.709 2.018 1.937 1.00 1.00 C ATOM 248 CG ASP A 19 12.950 1.983 2.832 1.00 1.00 C ATOM 249 OD1 ASP A 19 14.038 2.318 2.316 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.788 1.632 4.023 1.00 1.00 O ATOM 0 H ASP A 19 9.837 1.626 0.466 1.00 1.00 H new ATOM 0 HA ASP A 19 12.563 0.965 0.267 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.674 2.965 1.398 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.812 1.969 2.554 1.00 1.00 H new