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+ -140:sc= 0.123 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.972 K(o=0.97,f=-0.17) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.689 -6.413 -0.449 1.00 1.00 N ATOM 2 CA GLY A 1 -12.126 -7.021 0.769 1.00 1.00 C ATOM 3 C GLY A 1 -10.767 -6.413 1.079 1.00 1.00 C ATOM 4 O GLY A 1 -10.457 -5.342 0.563 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.710 -6.260 -0.321 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.222 -5.501 -0.630 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.533 -7.048 -1.258 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.803 -6.864 1.609 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.029 -8.098 0.635 1.00 1.00 H new ATOM 8 N LEU A 2 -9.953 -7.111 1.878 1.00 1.00 N ATOM 9 CA LEU A 2 -8.635 -6.684 2.359 1.00 1.00 C ATOM 10 C LEU A 2 -7.752 -6.109 1.271 1.00 1.00 C ATOM 11 O LEU A 2 -7.101 -5.097 1.481 1.00 1.00 O ATOM 12 CB LEU A 2 -7.926 -7.879 2.995 1.00 1.00 C ATOM 13 CG LEU A 2 -6.732 -7.476 3.886 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.140 -6.639 5.108 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.050 -8.753 4.371 1.00 1.00 C ATOM 0 H LEU A 2 -10.209 -8.036 2.224 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.805 -5.887 3.083 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.643 -8.442 3.593 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.574 -8.545 2.207 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.067 -6.856 3.285 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.253 -6.390 5.691 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.625 -5.721 4.775 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.832 -7.211 5.726 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.201 -8.494 5.004 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.760 -9.350 4.943 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.701 -9.327 3.513 1.00 1.00 H new ATOM 26 N PHE A 3 -7.732 -6.767 0.115 1.00 1.00 N ATOM 27 CA PHE A 3 -6.939 -6.339 -1.038 1.00 1.00 C ATOM 28 C PHE A 3 -7.214 -4.882 -1.430 1.00 1.00 C ATOM 29 O PHE A 3 -6.317 -4.145 -1.829 1.00 1.00 O ATOM 30 CB PHE A 3 -7.225 -7.276 -2.212 1.00 1.00 C ATOM 31 CG PHE A 3 -6.094 -7.329 -3.221 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.053 -6.418 -4.296 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.056 -8.270 -3.065 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.985 -6.452 -5.210 1.00 1.00 C ATOM 35 CE2 PHE A 3 -3.989 -8.303 -3.981 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.954 -7.394 -5.052 1.00 1.00 C ATOM 0 H PHE A 3 -8.269 -7.618 -0.051 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.885 -6.391 -0.765 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.411 -8.280 -1.831 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.137 -6.952 -2.714 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.844 -5.692 -4.418 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.080 -8.967 -2.240 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -4.957 -5.754 -6.034 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.197 -9.027 -3.861 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.134 -7.419 -5.754 1.00 1.00 H new ATOM 45 N GLY A 4 -8.462 -4.457 -1.252 1.00 1.00 N ATOM 46 CA GLY A 4 -8.890 -3.075 -1.425 1.00 1.00 C ATOM 47 C GLY A 4 -8.289 -2.151 -0.365 1.00 1.00 C ATOM 48 O GLY A 4 -7.953 -1.010 -0.673 1.00 1.00 O ATOM 0 H GLY A 4 -9.221 -5.081 -0.977 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.599 -2.727 -2.416 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.978 -3.024 -1.376 1.00 1.00 H new ATOM 52 N ALA A 5 -8.101 -2.629 0.871 1.00 1.00 N ATOM 53 CA ALA A 5 -7.412 -1.865 1.898 1.00 1.00 C ATOM 54 C ALA A 5 -5.911 -1.783 1.624 1.00 1.00 C ATOM 55 O ALA A 5 -5.329 -0.715 1.812 1.00 1.00 O ATOM 56 CB ALA A 5 -7.709 -2.447 3.285 1.00 1.00 C ATOM 0 H ALA A 5 -8.421 -3.548 1.178 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.790 -0.843 1.875 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.186 -1.864 4.044 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.782 -2.409 3.474 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.370 -3.482 3.325 1.00 1.00 H new ATOM 62 N ILE A 6 -5.288 -2.853 1.109 1.00 1.00 N ATOM 63 CA ILE A 6 -3.943 -2.773 0.566 1.00 1.00 C ATOM 64 C ILE A 6 -3.895 -1.721 -0.551 1.00 1.00 C ATOM 65 O ILE A 6 -2.963 -0.930 -0.564 1.00 1.00 O ATOM 66 CB ILE A 6 -3.448 -4.163 0.108 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.660 -5.183 1.248 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.970 -4.089 -0.322 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.084 -6.575 1.000 1.00 1.00 C ATOM 0 H ILE A 6 -5.704 -3.783 1.062 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.254 -2.450 1.346 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.023 -4.492 -0.758 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.215 -4.782 2.159 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.730 -5.279 1.432 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.634 -5.075 -0.642 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.866 -3.385 -1.147 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.363 -3.755 0.519 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.288 -7.212 1.861 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.545 -7.007 0.112 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.007 -6.502 0.850 1.00 1.00 H new ATOM 80 N ALA A 7 -4.899 -1.641 -1.435 1.00 1.00 N ATOM 81 CA ALA A 7 -4.913 -0.625 -2.493 1.00 1.00 C ATOM 82 C ALA A 7 -5.039 0.783 -1.893 1.00 1.00 C ATOM 83 O ALA A 7 -4.426 1.721 -2.397 1.00 1.00 O ATOM 84 CB ALA A 7 -6.035 -0.914 -3.495 1.00 1.00 C ATOM 0 H ALA A 7 -5.707 -2.264 -1.438 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.966 -0.667 -3.031 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.033 -0.152 -4.274 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.877 -1.894 -3.946 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.995 -0.903 -2.979 1.00 1.00 H new ATOM 90 N GLY A 8 -5.767 0.914 -0.778 1.00 1.00 N ATOM 91 CA GLY A 8 -5.729 2.088 0.079 1.00 1.00 C ATOM 92 C GLY A 8 -4.298 2.418 0.512 1.00 1.00 C ATOM 93 O GLY A 8 -3.853 3.541 0.287 1.00 1.00 O ATOM 0 H GLY A 8 -6.407 0.192 -0.447 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.156 2.940 -0.450 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.347 1.917 0.960 1.00 1.00 H new ATOM 97 N PHE A 9 -3.577 1.458 1.110 1.00 1.00 N ATOM 98 CA PHE A 9 -2.199 1.631 1.579 1.00 1.00 C ATOM 99 C PHE A 9 -1.243 2.009 0.439 1.00 1.00 C ATOM 100 O PHE A 9 -0.424 2.912 0.605 1.00 1.00 O ATOM 101 CB PHE A 9 -1.731 0.354 2.293 1.00 1.00 C ATOM 102 CG PHE A 9 -0.237 0.309 2.547 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.317 1.056 3.601 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.605 -0.435 1.694 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.703 1.033 3.827 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.995 -0.443 1.912 1.00 1.00 C ATOM 107 CZ PHE A 9 2.542 0.291 2.980 1.00 1.00 C ATOM 0 H PHE A 9 -3.945 0.523 1.283 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.184 2.461 2.285 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.255 0.268 3.245 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.015 -0.511 1.694 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.324 1.648 4.238 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.183 -0.998 0.874 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.124 1.587 4.653 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.641 -1.012 1.260 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.609 0.284 3.149 1.00 1.00 H new ATOM 116 N ILE A 10 -1.371 1.366 -0.725 1.00 1.00 N ATOM 117 CA ILE A 10 -0.690 1.706 -1.967 1.00 1.00 C ATOM 118 C ILE A 10 -0.823 3.201 -2.336 1.00 1.00 C ATOM 119 O ILE A 10 0.071 3.728 -2.994 1.00 1.00 O ATOM 120 CB ILE A 10 -1.148 0.698 -3.050 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.513 -0.677 -2.713 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.843 1.158 -4.479 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.380 -1.691 -3.855 1.00 1.00 C ATOM 0 H ILE A 10 -1.983 0.556 -0.827 1.00 1.00 H new ATOM 0 HA ILE A 10 0.389 1.600 -1.858 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.235 0.620 -3.030 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.481 -0.498 -2.304 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.105 -1.137 -1.922 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.190 0.404 -5.186 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.353 2.101 -4.674 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.232 1.296 -4.595 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.079 -2.605 -3.478 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.368 -1.919 -4.256 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.243 -1.271 -4.644 1.00 1.00 H new ATOM 134 N GLU A 11 -1.855 3.908 -1.862 1.00 1.00 N ATOM 135 CA GLU A 11 -2.036 5.349 -2.058 1.00 1.00 C ATOM 136 C GLU A 11 -1.809 6.149 -0.756 1.00 1.00 C ATOM 137 O GLU A 11 -1.935 7.372 -0.762 1.00 1.00 O ATOM 138 CB GLU A 11 -3.453 5.586 -2.614 1.00 1.00 C ATOM 139 CG GLU A 11 -3.638 5.099 -4.061 1.00 1.00 C ATOM 140 CD GLU A 11 -3.080 6.088 -5.091 1.00 1.00 C ATOM 141 OE1 GLU A 11 -1.839 6.141 -5.235 1.00 1.00 O ATOM 142 OE2 GLU A 11 -3.908 6.776 -5.730 1.00 1.00 O ATOM 0 H GLU A 11 -2.606 3.482 -1.318 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.289 5.707 -2.766 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.175 5.078 -1.974 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.679 6.651 -2.567 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.143 4.136 -4.182 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.699 4.939 -4.254 1.00 1.00 H new ATOM 147 N ASN A 12 -1.519 5.486 0.377 1.00 1.00 N ATOM 148 CA ASN A 12 -1.565 6.045 1.729 1.00 1.00 C ATOM 149 C ASN A 12 -0.621 5.234 2.630 1.00 1.00 C ATOM 150 O ASN A 12 -1.071 4.460 3.478 1.00 1.00 O ATOM 151 CB ASN A 12 -2.995 6.007 2.321 1.00 1.00 C ATOM 152 CG ASN A 12 -4.041 6.806 1.555 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.295 7.967 1.853 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.706 6.175 0.598 1.00 1.00 N ATOM 0 H ASN A 12 -1.235 4.506 0.370 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.255 7.089 1.679 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.321 4.968 2.372 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.956 6.379 3.345 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.449 6.656 0.091 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.475 5.208 0.369 1.00 1.00 H new ATOM 160 N GLY A 13 0.693 5.391 2.443 1.00 1.00 N ATOM 161 CA GLY A 13 1.708 4.781 3.302 1.00 1.00 C ATOM 162 C GLY A 13 2.661 3.851 2.554 1.00 1.00 C ATOM 163 O GLY A 13 3.670 3.438 3.133 1.00 1.00 O ATOM 0 H GLY A 13 1.084 5.950 1.684 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.286 5.569 3.784 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.212 4.220 4.094 1.00 1.00 H new ATOM 167 N TRP A 14 2.359 3.544 1.282 1.00 1.00 N ATOM 168 CA TRP A 14 3.172 2.762 0.351 1.00 1.00 C ATOM 169 C TRP A 14 4.660 3.029 0.507 1.00 1.00 C ATOM 170 O TRP A 14 5.454 2.091 0.516 1.00 1.00 O ATOM 171 CB TRP A 14 2.769 3.128 -1.081 1.00 1.00 C ATOM 172 CG TRP A 14 3.482 2.445 -2.219 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.257 1.337 -2.160 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.551 2.884 -3.608 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.745 1.032 -3.414 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.351 1.965 -4.348 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.060 4.006 -4.303 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.630 2.137 -5.712 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.312 4.184 -5.676 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.093 3.250 -6.382 1.00 1.00 C ATOM 0 H TRP A 14 1.487 3.857 0.855 1.00 1.00 H new ATOM 0 HA TRP A 14 2.994 1.709 0.568 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.703 2.928 -1.188 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.905 4.203 -1.200 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.463 0.774 -1.262 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.324 0.219 -3.623 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.478 4.745 -3.772 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.248 1.425 -6.239 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.904 5.042 -6.190 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.279 3.388 -7.437 1.00 1.00 H new ATOM 190 N GLU A 15 5.033 4.299 0.631 1.00 1.00 N ATOM 191 CA GLU A 15 6.401 4.755 0.696 1.00 1.00 C ATOM 192 C GLU A 15 7.213 4.043 1.795 1.00 1.00 C ATOM 193 O GLU A 15 8.403 3.796 1.600 1.00 1.00 O ATOM 194 CB GLU A 15 6.426 6.288 0.802 1.00 1.00 C ATOM 195 CG GLU A 15 5.806 6.919 2.069 1.00 1.00 C ATOM 196 CD GLU A 15 4.266 6.972 2.139 1.00 1.00 C ATOM 197 OE1 GLU A 15 3.582 6.495 1.202 1.00 1.00 O ATOM 198 OE2 GLU A 15 3.773 7.478 3.168 1.00 1.00 O ATOM 0 H GLU A 15 4.358 5.061 0.691 1.00 1.00 H new ATOM 0 HA GLU A 15 6.908 4.480 -0.229 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.464 6.614 0.736 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.908 6.695 -0.066 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.166 6.364 2.935 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.185 7.937 2.162 1.00 1.00 H new ATOM 203 N GLY A 16 6.575 3.598 2.888 1.00 1.00 N ATOM 204 CA GLY A 16 7.231 2.828 3.944 1.00 1.00 C ATOM 205 C GLY A 16 7.601 1.397 3.529 1.00 1.00 C ATOM 206 O GLY A 16 8.394 0.759 4.213 1.00 1.00 O ATOM 0 H GLY A 16 5.584 3.766 3.061 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.135 3.352 4.254 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.573 2.786 4.812 1.00 1.00 H new ATOM 210 N MET A 17 7.035 0.893 2.425 1.00 1.00 N ATOM 211 CA MET A 17 7.415 -0.346 1.748 1.00 1.00 C ATOM 212 C MET A 17 8.254 -0.085 0.487 1.00 1.00 C ATOM 213 O MET A 17 8.754 -1.038 -0.109 1.00 1.00 O ATOM 214 CB MET A 17 6.153 -1.163 1.415 1.00 1.00 C ATOM 215 CG MET A 17 5.539 -1.816 2.657 1.00 1.00 C ATOM 216 SD MET A 17 6.502 -3.196 3.332 1.00 1.00 S ATOM 217 CE MET A 17 5.434 -3.653 4.720 1.00 1.00 C ATOM 0 H MET A 17 6.260 1.365 1.959 1.00 1.00 H new ATOM 0 HA MET A 17 8.046 -0.921 2.426 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.415 -0.512 0.947 1.00 1.00 H new ATOM 0 HB3 MET A 17 6.404 -1.935 0.688 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.422 -1.058 3.431 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.540 -2.174 2.408 1.00 1.00 H new ATOM 0 HE1 MET A 17 5.874 -4.494 5.256 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.334 -2.804 5.397 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.450 -3.936 4.345 1.00 1.00 H new ATOM 225 N ILE A 18 8.404 1.175 0.055 1.00 1.00 N ATOM 226 CA ILE A 18 9.419 1.566 -0.916 1.00 1.00 C ATOM 227 C ILE A 18 10.760 1.644 -0.170 1.00 1.00 C ATOM 228 O ILE A 18 11.774 1.143 -0.663 1.00 1.00 O ATOM 229 CB ILE A 18 9.036 2.879 -1.621 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.669 2.687 -2.314 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.115 3.237 -2.651 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.255 3.878 -3.167 1.00 1.00 C ATOM 0 H ILE A 18 7.820 1.949 0.374 1.00 1.00 H new ATOM 0 HA ILE A 18 9.503 0.831 -1.717 1.00 1.00 H new ATOM 0 HB ILE A 18 8.963 3.692 -0.898 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.709 1.796 -2.941 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.907 2.509 -1.556 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.846 4.167 -3.152 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.073 3.361 -2.146 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.194 2.438 -3.388 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.286 3.678 -3.625 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.184 4.767 -2.540 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.998 4.043 -3.947 1.00 1.00 H new ATOM 243 N ASP A 19 10.752 2.246 1.030 1.00 1.00 N ATOM 244 CA ASP A 19 11.856 2.168 1.981 1.00 1.00 C ATOM 245 C ASP A 19 12.169 0.701 2.323 1.00 1.00 C ATOM 246 O ASP A 19 11.358 -0.201 2.107 1.00 1.00 O ATOM 247 CB ASP A 19 11.529 3.000 3.234 1.00 1.00 C ATOM 248 CG ASP A 19 12.703 3.103 4.218 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.863 2.942 3.767 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.429 3.340 5.413 1.00 1.00 O ATOM 0 H ASP A 19 9.967 2.805 1.364 1.00 1.00 H new ATOM 0 HA ASP A 19 12.754 2.590 1.530 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.231 4.003 2.928 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.674 2.555 3.744 1.00 1.00 H new