USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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+ -137:sc= 0.14 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.18 K(o=1.2,f=-0.058) USER MOD Single : A 17 MET CE :methyl 170:sc= 0 (180deg=-0.147) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.686 -6.332 -0.421 1.00 1.00 N ATOM 2 CA GLY A 1 -12.134 -6.966 0.789 1.00 1.00 C ATOM 3 C GLY A 1 -10.772 -6.372 1.112 1.00 1.00 C ATOM 4 O GLY A 1 -10.453 -5.295 0.610 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.695 -6.126 -0.276 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.176 -5.446 -0.612 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.577 -6.976 -1.231 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.813 -6.818 1.629 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.044 -8.042 0.637 1.00 1.00 H new ATOM 8 N LEU A 2 -9.964 -7.086 1.904 1.00 1.00 N ATOM 9 CA LEU A 2 -8.643 -6.663 2.382 1.00 1.00 C ATOM 10 C LEU A 2 -7.761 -6.109 1.283 1.00 1.00 C ATOM 11 O LEU A 2 -7.107 -5.096 1.478 1.00 1.00 O ATOM 12 CB LEU A 2 -7.938 -7.849 3.037 1.00 1.00 C ATOM 13 CG LEU A 2 -6.737 -7.438 3.917 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.124 -6.538 5.101 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.081 -8.705 4.458 1.00 1.00 C ATOM 0 H LEU A 2 -10.223 -8.012 2.243 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.808 -5.859 3.099 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.656 -8.397 3.647 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.593 -8.532 2.260 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.059 -6.860 3.289 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.232 -6.289 5.675 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.583 -5.623 4.727 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.832 -7.064 5.741 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.229 -8.436 5.083 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.804 -9.264 5.052 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.740 -9.322 3.626 1.00 1.00 H new ATOM 26 N PHE A 3 -7.749 -6.780 0.136 1.00 1.00 N ATOM 27 CA PHE A 3 -6.963 -6.374 -1.031 1.00 1.00 C ATOM 28 C PHE A 3 -7.222 -4.918 -1.438 1.00 1.00 C ATOM 29 O PHE A 3 -6.319 -4.195 -1.852 1.00 1.00 O ATOM 30 CB PHE A 3 -7.276 -7.325 -2.188 1.00 1.00 C ATOM 31 CG PHE A 3 -6.161 -7.420 -3.212 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.105 -6.518 -4.293 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.160 -8.402 -3.071 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.058 -6.602 -5.227 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.114 -8.485 -4.006 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.063 -7.585 -5.085 1.00 1.00 C ATOM 0 H PHE A 3 -8.290 -7.631 -0.014 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.906 -6.433 -0.770 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.476 -8.319 -1.787 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.187 -6.992 -2.685 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.867 -5.761 -4.404 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.197 -9.093 -2.242 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.018 -5.910 -6.055 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.350 -9.240 -3.896 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.260 -7.649 -5.804 1.00 1.00 H new ATOM 45 N GLY A 4 -8.464 -4.475 -1.259 1.00 1.00 N ATOM 46 CA GLY A 4 -8.875 -3.091 -1.448 1.00 1.00 C ATOM 47 C GLY A 4 -8.265 -2.162 -0.396 1.00 1.00 C ATOM 48 O GLY A 4 -7.915 -1.028 -0.717 1.00 1.00 O ATOM 0 H GLY A 4 -9.229 -5.085 -0.972 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.578 -2.757 -2.442 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.962 -3.026 -1.402 1.00 1.00 H new ATOM 52 N ALA A 5 -8.082 -2.630 0.844 1.00 1.00 N ATOM 53 CA ALA A 5 -7.372 -1.872 1.863 1.00 1.00 C ATOM 54 C ALA A 5 -5.867 -1.834 1.597 1.00 1.00 C ATOM 55 O ALA A 5 -5.253 -0.796 1.835 1.00 1.00 O ATOM 56 CB ALA A 5 -7.688 -2.426 3.258 1.00 1.00 C ATOM 0 H ALA A 5 -8.421 -3.538 1.161 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.722 -0.840 1.821 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.149 -1.849 4.009 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.760 -2.354 3.444 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.380 -3.470 3.313 1.00 1.00 H new ATOM 62 N ILE A 6 -5.272 -2.898 1.039 1.00 1.00 N ATOM 63 CA ILE A 6 -3.917 -2.833 0.515 1.00 1.00 C ATOM 64 C ILE A 6 -3.836 -1.766 -0.582 1.00 1.00 C ATOM 65 O ILE A 6 -2.882 -0.997 -0.574 1.00 1.00 O ATOM 66 CB ILE A 6 -3.438 -4.220 0.035 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.688 -5.258 1.149 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.953 -4.169 -0.376 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.133 -6.654 0.885 1.00 1.00 C ATOM 0 H ILE A 6 -5.716 -3.811 0.943 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.236 -2.537 1.313 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.004 -4.518 -0.848 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.253 -4.883 2.075 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.763 -5.338 1.312 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.634 -5.156 -0.711 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.824 -3.451 -1.186 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.349 -3.864 0.479 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.364 -7.303 1.730 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.586 -7.060 -0.020 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.052 -6.597 0.756 1.00 1.00 H new ATOM 80 N ALA A 7 -4.831 -1.650 -1.472 1.00 1.00 N ATOM 81 CA ALA A 7 -4.832 -0.586 -2.483 1.00 1.00 C ATOM 82 C ALA A 7 -4.945 0.783 -1.798 1.00 1.00 C ATOM 83 O ALA A 7 -4.233 1.715 -2.161 1.00 1.00 O ATOM 84 CB ALA A 7 -5.954 -0.809 -3.502 1.00 1.00 C ATOM 0 H ALA A 7 -5.637 -2.273 -1.512 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.891 -0.611 -3.032 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.937 -0.009 -4.243 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.808 -1.768 -4.000 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.916 -0.809 -2.990 1.00 1.00 H new ATOM 90 N GLY A 8 -5.773 0.882 -0.752 1.00 1.00 N ATOM 91 CA GLY A 8 -5.797 2.017 0.160 1.00 1.00 C ATOM 92 C GLY A 8 -4.396 2.381 0.661 1.00 1.00 C ATOM 93 O GLY A 8 -4.018 3.548 0.587 1.00 1.00 O ATOM 0 H GLY A 8 -6.454 0.160 -0.517 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.237 2.878 -0.344 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.437 1.785 1.011 1.00 1.00 H new ATOM 97 N PHE A 9 -3.619 1.405 1.146 1.00 1.00 N ATOM 98 CA PHE A 9 -2.244 1.616 1.594 1.00 1.00 C ATOM 99 C PHE A 9 -1.330 2.037 0.438 1.00 1.00 C ATOM 100 O PHE A 9 -0.606 3.022 0.580 1.00 1.00 O ATOM 101 CB PHE A 9 -1.738 0.355 2.308 1.00 1.00 C ATOM 102 CG PHE A 9 -0.244 0.349 2.551 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.289 0.985 3.686 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.616 -0.258 1.615 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.679 1.000 3.895 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.004 -0.230 1.820 1.00 1.00 C ATOM 107 CZ PHE A 9 2.537 0.398 2.959 1.00 1.00 C ATOM 0 H PHE A 9 -3.933 0.439 1.238 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.226 2.442 2.305 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.253 0.259 3.264 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.004 -0.519 1.714 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.369 1.462 4.397 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.208 -0.744 0.741 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.088 1.474 4.775 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.664 -0.692 1.101 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.606 0.418 3.115 1.00 1.00 H new ATOM 116 N ILE A 10 -1.375 1.346 -0.705 1.00 1.00 N ATOM 117 CA ILE A 10 -0.691 1.729 -1.936 1.00 1.00 C ATOM 118 C ILE A 10 -0.928 3.212 -2.283 1.00 1.00 C ATOM 119 O ILE A 10 -0.012 3.881 -2.754 1.00 1.00 O ATOM 120 CB ILE A 10 -1.084 0.726 -3.045 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.407 -0.629 -2.717 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.771 1.238 -4.454 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.217 -1.605 -3.882 1.00 1.00 C ATOM 0 H ILE A 10 -1.905 0.480 -0.798 1.00 1.00 H new ATOM 0 HA ILE A 10 0.390 1.666 -1.814 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.166 0.595 -3.056 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.571 -0.424 -2.283 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.999 -1.127 -1.949 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.070 0.489 -5.188 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.319 2.163 -4.635 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.299 1.427 -4.543 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.267 -2.513 -3.521 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.188 -1.856 -4.308 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.406 -1.142 -4.647 1.00 1.00 H new ATOM 134 N GLU A 11 -2.110 3.754 -1.987 1.00 1.00 N ATOM 135 CA GLU A 11 -2.441 5.146 -2.265 1.00 1.00 C ATOM 136 C GLU A 11 -2.123 6.095 -1.092 1.00 1.00 C ATOM 137 O GLU A 11 -2.329 7.298 -1.253 1.00 1.00 O ATOM 138 CB GLU A 11 -3.926 5.226 -2.660 1.00 1.00 C ATOM 139 CG GLU A 11 -4.239 4.542 -4.002 1.00 1.00 C ATOM 140 CD GLU A 11 -3.716 5.328 -5.209 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.537 5.118 -5.565 1.00 1.00 O ATOM 142 OE2 GLU A 11 -4.511 6.117 -5.767 1.00 1.00 O ATOM 0 H GLU A 11 -2.867 3.233 -1.545 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.812 5.486 -3.087 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.528 4.765 -1.877 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.223 6.273 -2.716 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.800 3.544 -4.007 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.318 4.416 -4.097 1.00 1.00 H new ATOM 147 N ASN A 12 -1.656 5.621 0.083 1.00 1.00 N ATOM 148 CA ASN A 12 -1.625 6.477 1.293 1.00 1.00 C ATOM 149 C ASN A 12 -0.447 6.253 2.241 1.00 1.00 C ATOM 150 O ASN A 12 -0.181 7.092 3.099 1.00 1.00 O ATOM 151 CB ASN A 12 -2.926 6.333 2.109 1.00 1.00 C ATOM 152 CG ASN A 12 -4.146 6.947 1.431 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.450 8.119 1.618 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.889 6.159 0.669 1.00 1.00 N ATOM 0 H ASN A 12 -1.303 4.674 0.221 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.510 7.481 0.884 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.116 5.275 2.290 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.788 6.803 3.083 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.731 6.525 0.225 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.619 5.186 0.526 1.00 1.00 H new ATOM 160 N GLY A 13 0.252 5.135 2.096 1.00 1.00 N ATOM 161 CA GLY A 13 1.324 4.697 2.979 1.00 1.00 C ATOM 162 C GLY A 13 2.388 3.853 2.277 1.00 1.00 C ATOM 163 O GLY A 13 3.344 3.455 2.944 1.00 1.00 O ATOM 0 H GLY A 13 0.081 4.483 1.330 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.800 5.572 3.421 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.896 4.119 3.798 1.00 1.00 H new ATOM 167 N TRP A 14 2.245 3.614 0.959 1.00 1.00 N ATOM 168 CA TRP A 14 3.124 2.784 0.121 1.00 1.00 C ATOM 169 C TRP A 14 4.599 2.922 0.466 1.00 1.00 C ATOM 170 O TRP A 14 5.307 1.921 0.531 1.00 1.00 O ATOM 171 CB TRP A 14 2.929 3.178 -1.346 1.00 1.00 C ATOM 172 CG TRP A 14 3.763 2.503 -2.401 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.434 1.330 -2.298 1.00 1.00 C ATOM 174 CD2 TRP A 14 4.064 3.000 -3.739 1.00 1.00 C ATOM 175 NE1 TRP A 14 5.075 1.047 -3.486 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.892 2.052 -4.410 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.757 4.188 -4.431 1.00 1.00 C ATOM 178 CZ2 TRP A 14 5.375 2.264 -5.712 1.00 1.00 C ATOM 179 CZ3 TRP A 14 4.231 4.414 -5.737 1.00 1.00 C ATOM 180 CH2 TRP A 14 5.036 3.455 -6.378 1.00 1.00 C ATOM 0 H TRP A 14 1.474 4.016 0.426 1.00 1.00 H new ATOM 0 HA TRP A 14 2.846 1.746 0.305 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.882 3.007 -1.596 1.00 1.00 H new ATOM 0 HB3 TRP A 14 3.105 4.251 -1.424 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.463 0.708 -1.415 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.616 0.200 -3.659 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.147 4.939 -3.951 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.997 1.524 -6.194 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.975 5.329 -6.250 1.00 1.00 H new ATOM 0 HH2 TRP A 14 5.394 3.633 -7.381 1.00 1.00 H new ATOM 190 N GLU A 15 5.046 4.154 0.702 1.00 1.00 N ATOM 191 CA GLU A 15 6.428 4.497 0.995 1.00 1.00 C ATOM 192 C GLU A 15 7.030 3.614 2.105 1.00 1.00 C ATOM 193 O GLU A 15 8.191 3.217 2.005 1.00 1.00 O ATOM 194 CB GLU A 15 6.468 5.986 1.347 1.00 1.00 C ATOM 195 CG GLU A 15 7.894 6.521 1.523 1.00 1.00 C ATOM 196 CD GLU A 15 7.878 8.035 1.754 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.686 8.433 2.925 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.036 8.770 0.754 1.00 1.00 O ATOM 0 H GLU A 15 4.430 4.967 0.693 1.00 1.00 H new ATOM 0 HA GLU A 15 7.051 4.306 0.121 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.967 6.553 0.562 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.907 6.152 2.267 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.373 6.024 2.367 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.487 6.289 0.638 1.00 1.00 H new ATOM 203 N GLY A 16 6.232 3.213 3.105 1.00 1.00 N ATOM 204 CA GLY A 16 6.679 2.334 4.185 1.00 1.00 C ATOM 205 C GLY A 16 6.979 0.899 3.737 1.00 1.00 C ATOM 206 O GLY A 16 7.646 0.168 4.464 1.00 1.00 O ATOM 0 H GLY A 16 5.254 3.493 3.184 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.576 2.758 4.637 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.913 2.309 4.960 1.00 1.00 H new ATOM 210 N MET A 17 6.505 0.487 2.555 1.00 1.00 N ATOM 211 CA MET A 17 6.894 -0.746 1.871 1.00 1.00 C ATOM 212 C MET A 17 7.883 -0.495 0.726 1.00 1.00 C ATOM 213 O MET A 17 8.408 -1.465 0.181 1.00 1.00 O ATOM 214 CB MET A 17 5.649 -1.495 1.364 1.00 1.00 C ATOM 215 CG MET A 17 4.989 -2.301 2.490 1.00 1.00 C ATOM 216 SD MET A 17 3.573 -3.326 1.993 1.00 1.00 S ATOM 217 CE MET A 17 4.385 -4.554 0.933 1.00 1.00 C ATOM 0 H MET A 17 5.815 1.025 2.032 1.00 1.00 H new ATOM 0 HA MET A 17 7.410 -1.370 2.601 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.933 -0.781 0.956 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.930 -2.164 0.551 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.743 -2.947 2.940 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.660 -1.608 3.264 1.00 1.00 H new ATOM 0 HE1 MET A 17 3.682 -5.352 0.696 1.00 1.00 H new ATOM 0 HE2 MET A 17 4.716 -4.077 0.011 1.00 1.00 H new ATOM 0 HE3 MET A 17 5.246 -4.972 1.454 1.00 1.00 H new ATOM 225 N ILE A 18 8.157 0.762 0.356 1.00 1.00 N ATOM 226 CA ILE A 18 9.294 1.096 -0.489 1.00 1.00 C ATOM 227 C ILE A 18 10.551 0.974 0.377 1.00 1.00 C ATOM 228 O ILE A 18 11.470 0.246 0.016 1.00 1.00 O ATOM 229 CB ILE A 18 9.142 2.484 -1.137 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.872 2.484 -2.014 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.390 2.789 -1.976 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.697 3.760 -2.826 1.00 1.00 C ATOM 0 H ILE A 18 7.596 1.567 0.636 1.00 1.00 H new ATOM 0 HA ILE A 18 9.363 0.408 -1.331 1.00 1.00 H new ATOM 0 HB ILE A 18 9.044 3.256 -0.374 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.909 1.632 -2.693 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.999 2.346 -1.376 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.287 3.771 -2.437 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.271 2.780 -1.334 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.500 2.033 -2.753 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.785 3.692 -3.419 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.629 4.614 -2.152 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.552 3.889 -3.489 1.00 1.00 H new ATOM 243 N ASP A 19 10.576 1.679 1.518 1.00 1.00 N ATOM 244 CA ASP A 19 11.725 1.801 2.417 1.00 1.00 C ATOM 245 C ASP A 19 13.024 2.026 1.615 1.00 1.00 C ATOM 246 O ASP A 19 13.190 3.107 1.051 1.00 1.00 O ATOM 247 CB ASP A 19 11.732 0.609 3.391 1.00 1.00 C ATOM 248 CG ASP A 19 12.954 0.624 4.308 1.00 1.00 C ATOM 249 OD1 ASP A 19 12.967 1.448 5.246 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.875 -0.174 4.014 1.00 1.00 O ATOM 0 H ASP A 19 9.763 2.198 1.849 1.00 1.00 H new ATOM 0 HA ASP A 19 11.648 2.690 3.043 1.00 1.00 H new ATOM 0 HB2 ASP A 19 10.825 0.630 3.996 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.716 -0.322 2.824 1.00 1.00 H new ATOM 254 N GLY A 20 13.908 1.027 1.490 1.00 1.00 N ATOM 255 CA GLY A 20 15.173 1.140 0.780 1.00 1.00 C ATOM 256 C GLY A 20 15.056 1.246 -0.744 1.00 1.00 C ATOM 257 O GLY A 20 16.046 1.615 -1.376 1.00 1.00 O ATOM 0 H GLY A 20 13.753 0.102 1.891 1.00 1.00 H new ATOM 0 HA2 GLY A 20 15.702 2.018 1.150 1.00 1.00 H new ATOM 0 HA3 GLY A 20 15.787 0.272 1.022 1.00 1.00 H new TER 261 GLY A 20