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+ -140:sc= 0.119 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.17 K(o=1.2,f=-0.077) USER MOD Single : A 17 MET CE :methyl -126:sc= 0 (180deg=-0.0327) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.617 -6.967 -0.496 1.00 1.00 N ATOM 2 CA GLY A 1 -12.055 -7.400 0.795 1.00 1.00 C ATOM 3 C GLY A 1 -10.746 -6.675 1.069 1.00 1.00 C ATOM 4 O GLY A 1 -10.487 -5.647 0.447 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.649 -6.867 -0.410 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.202 -6.052 -0.766 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.397 -7.675 -1.225 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.766 -7.197 1.596 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.887 -8.477 0.784 1.00 1.00 H new ATOM 8 N LEU A 2 -9.919 -7.230 1.964 1.00 1.00 N ATOM 9 CA LEU A 2 -8.646 -6.674 2.436 1.00 1.00 C ATOM 10 C LEU A 2 -7.770 -6.135 1.324 1.00 1.00 C ATOM 11 O LEU A 2 -7.185 -5.072 1.470 1.00 1.00 O ATOM 12 CB LEU A 2 -7.877 -7.757 3.194 1.00 1.00 C ATOM 13 CG LEU A 2 -6.738 -7.194 4.069 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.229 -6.252 5.179 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.999 -8.366 4.711 1.00 1.00 C ATOM 0 H LEU A 2 -10.132 -8.127 2.401 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.892 -5.831 3.082 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.571 -8.312 3.825 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.460 -8.466 2.479 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.089 -6.607 3.418 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.376 -5.893 5.755 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.748 -5.404 4.733 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.911 -6.790 5.837 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.189 -7.988 5.334 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.692 -8.940 5.326 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.588 -9.008 3.932 1.00 1.00 H new ATOM 26 N PHE A 3 -7.675 -6.881 0.229 1.00 1.00 N ATOM 27 CA PHE A 3 -6.894 -6.510 -0.952 1.00 1.00 C ATOM 28 C PHE A 3 -7.198 -5.088 -1.449 1.00 1.00 C ATOM 29 O PHE A 3 -6.316 -4.364 -1.899 1.00 1.00 O ATOM 30 CB PHE A 3 -7.155 -7.538 -2.051 1.00 1.00 C ATOM 31 CG PHE A 3 -6.024 -7.644 -3.056 1.00 1.00 C ATOM 32 CD1 PHE A 3 -4.964 -8.544 -2.826 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.007 -6.823 -4.200 1.00 1.00 C ATOM 34 CE1 PHE A 3 -3.899 -8.627 -3.741 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.941 -6.907 -5.113 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.888 -7.811 -4.885 1.00 1.00 C ATOM 0 H PHE A 3 -8.148 -7.780 0.133 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.840 -6.509 -0.676 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.318 -8.514 -1.594 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.074 -7.274 -2.575 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -4.970 -9.171 -1.946 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.814 -6.128 -4.376 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.089 -9.319 -3.564 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -4.931 -6.277 -5.990 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.071 -7.878 -5.589 1.00 1.00 H new ATOM 45 N GLY A 4 -8.455 -4.675 -1.304 1.00 1.00 N ATOM 46 CA GLY A 4 -8.907 -3.315 -1.577 1.00 1.00 C ATOM 47 C GLY A 4 -8.337 -2.304 -0.578 1.00 1.00 C ATOM 48 O GLY A 4 -7.978 -1.196 -0.968 1.00 1.00 O ATOM 0 H GLY A 4 -9.203 -5.291 -0.986 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.611 -3.032 -2.587 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.996 -3.282 -1.543 1.00 1.00 H new ATOM 52 N ALA A 5 -8.205 -2.677 0.701 1.00 1.00 N ATOM 53 CA ALA A 5 -7.556 -1.835 1.698 1.00 1.00 C ATOM 54 C ALA A 5 -6.050 -1.721 1.443 1.00 1.00 C ATOM 55 O ALA A 5 -5.487 -0.650 1.677 1.00 1.00 O ATOM 56 CB ALA A 5 -7.849 -2.363 3.109 1.00 1.00 C ATOM 0 H ALA A 5 -8.545 -3.567 1.066 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.968 -0.829 1.616 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.359 -1.726 3.845 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.925 -2.357 3.283 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.472 -3.381 3.202 1.00 1.00 H new ATOM 62 N ILE A 6 -5.399 -2.761 0.898 1.00 1.00 N ATOM 63 CA ILE A 6 -4.023 -2.657 0.439 1.00 1.00 C ATOM 64 C ILE A 6 -3.908 -1.555 -0.620 1.00 1.00 C ATOM 65 O ILE A 6 -2.961 -0.784 -0.548 1.00 1.00 O ATOM 66 CB ILE A 6 -3.489 -4.016 -0.058 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.771 -5.104 1.000 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.984 -3.923 -0.381 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.173 -6.478 0.708 1.00 1.00 C ATOM 0 H ILE A 6 -5.814 -3.684 0.768 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.390 -2.375 1.280 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.005 -4.289 -0.979 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.390 -4.758 1.961 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.851 -5.212 1.105 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.626 -4.892 -0.730 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.824 -3.176 -1.158 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.436 -3.636 0.517 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.431 -7.166 1.513 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.572 -6.856 -0.234 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.089 -6.395 0.636 1.00 1.00 H new ATOM 80 N ALA A 7 -4.866 -1.404 -1.546 1.00 1.00 N ATOM 81 CA ALA A 7 -4.830 -0.316 -2.535 1.00 1.00 C ATOM 82 C ALA A 7 -4.980 1.063 -1.873 1.00 1.00 C ATOM 83 O ALA A 7 -4.470 2.051 -2.388 1.00 1.00 O ATOM 84 CB ALA A 7 -5.930 -0.526 -3.576 1.00 1.00 C ATOM 0 H ALA A 7 -5.674 -2.020 -1.631 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.856 -0.339 -3.024 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.899 0.283 -4.306 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.775 -1.479 -4.083 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.902 -0.532 -3.082 1.00 1.00 H new ATOM 90 N GLY A 8 -5.625 1.122 -0.705 1.00 1.00 N ATOM 91 CA GLY A 8 -5.576 2.279 0.178 1.00 1.00 C ATOM 92 C GLY A 8 -4.148 2.527 0.670 1.00 1.00 C ATOM 93 O GLY A 8 -3.623 3.626 0.496 1.00 1.00 O ATOM 0 H GLY A 8 -6.199 0.359 -0.347 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -5.942 3.160 -0.349 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.237 2.120 1.030 1.00 1.00 H new ATOM 97 N PHE A 9 -3.509 1.509 1.262 1.00 1.00 N ATOM 98 CA PHE A 9 -2.121 1.559 1.736 1.00 1.00 C ATOM 99 C PHE A 9 -1.120 1.898 0.621 1.00 1.00 C ATOM 100 O PHE A 9 -0.141 2.604 0.867 1.00 1.00 O ATOM 101 CB PHE A 9 -1.772 0.222 2.402 1.00 1.00 C ATOM 102 CG PHE A 9 -0.288 -0.023 2.567 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.399 0.565 3.642 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.415 -0.792 1.616 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.776 0.343 3.804 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.797 -1.002 1.773 1.00 1.00 C ATOM 107 CZ PHE A 9 2.474 -0.440 2.871 1.00 1.00 C ATOM 0 H PHE A 9 -3.954 0.607 1.428 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.042 2.368 2.462 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.246 0.183 3.383 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.198 -0.588 1.810 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.133 1.189 4.345 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.106 -1.218 0.771 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.298 0.774 4.646 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.339 -1.595 1.051 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.533 -0.611 2.996 1.00 1.00 H new ATOM 116 N ILE A 10 -1.371 1.450 -0.612 1.00 1.00 N ATOM 117 CA ILE A 10 -0.605 1.806 -1.797 1.00 1.00 C ATOM 118 C ILE A 10 -0.489 3.336 -1.964 1.00 1.00 C ATOM 119 O ILE A 10 0.533 3.816 -2.450 1.00 1.00 O ATOM 120 CB ILE A 10 -1.173 1.037 -3.015 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.752 -0.457 -2.916 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.798 1.677 -4.348 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.495 -1.226 -4.218 1.00 1.00 C ATOM 0 H ILE A 10 -2.139 0.809 -0.813 1.00 1.00 H new ATOM 0 HA ILE A 10 0.433 1.489 -1.695 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.261 1.092 -2.986 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.156 -0.508 -2.315 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.529 -0.986 -2.365 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.224 1.094 -5.164 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.189 2.694 -4.386 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.287 1.701 -4.447 1.00 1.00 H new ATOM 0 HD11 ILE A 10 -0.211 -2.252 -3.985 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.401 -1.229 -4.824 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.310 -0.744 -4.773 1.00 1.00 H new ATOM 134 N GLU A 11 -1.466 4.111 -1.482 1.00 1.00 N ATOM 135 CA GLU A 11 -1.434 5.573 -1.490 1.00 1.00 C ATOM 136 C GLU A 11 -1.088 6.149 -0.101 1.00 1.00 C ATOM 137 O GLU A 11 -1.056 7.365 0.074 1.00 1.00 O ATOM 138 CB GLU A 11 -2.800 6.089 -1.966 1.00 1.00 C ATOM 139 CG GLU A 11 -3.197 5.622 -3.377 1.00 1.00 C ATOM 140 CD GLU A 11 -2.183 5.981 -4.471 1.00 1.00 C ATOM 141 OE1 GLU A 11 -1.648 7.112 -4.424 1.00 1.00 O ATOM 142 OE2 GLU A 11 -1.970 5.123 -5.358 1.00 1.00 O ATOM 0 H GLU A 11 -2.317 3.730 -1.068 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.650 5.905 -2.170 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -3.564 5.764 -1.260 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -2.791 7.179 -1.946 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.332 4.540 -3.364 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.161 6.061 -3.634 1.00 1.00 H new ATOM 147 N ASN A 12 -0.869 5.296 0.911 1.00 1.00 N ATOM 148 CA ASN A 12 -0.871 5.650 2.331 1.00 1.00 C ATOM 149 C ASN A 12 0.057 4.688 3.083 1.00 1.00 C ATOM 150 O ASN A 12 -0.396 3.880 3.894 1.00 1.00 O ATOM 151 CB ASN A 12 -2.295 5.587 2.930 1.00 1.00 C ATOM 152 CG ASN A 12 -3.263 6.614 2.359 1.00 1.00 C ATOM 153 OD1 ASN A 12 -3.347 7.737 2.840 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.040 6.231 1.355 1.00 1.00 N ATOM 0 H ASN A 12 -0.679 4.306 0.753 1.00 1.00 H new ATOM 0 HA ASN A 12 -0.517 6.675 2.435 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.702 4.590 2.764 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.229 5.728 4.009 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.727 6.877 0.966 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.951 5.290 0.971 1.00 1.00 H new ATOM 160 N GLY A 13 1.363 4.766 2.803 1.00 1.00 N ATOM 161 CA GLY A 13 2.380 3.974 3.494 1.00 1.00 C ATOM 162 C GLY A 13 3.178 3.040 2.587 1.00 1.00 C ATOM 163 O GLY A 13 4.113 2.413 3.077 1.00 1.00 O ATOM 0 H GLY A 13 1.743 5.384 2.086 1.00 1.00 H new ATOM 0 HA2 GLY A 13 3.071 4.651 3.996 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.896 3.381 4.270 1.00 1.00 H new ATOM 167 N TRP A 14 2.868 2.979 1.284 1.00 1.00 N ATOM 168 CA TRP A 14 3.620 2.225 0.267 1.00 1.00 C ATOM 169 C TRP A 14 5.138 2.398 0.354 1.00 1.00 C ATOM 170 O TRP A 14 5.873 1.443 0.109 1.00 1.00 O ATOM 171 CB TRP A 14 3.113 2.678 -1.110 1.00 1.00 C ATOM 172 CG TRP A 14 3.975 2.518 -2.329 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.722 1.441 -2.658 1.00 1.00 C ATOM 174 CD2 TRP A 14 4.213 3.492 -3.392 1.00 1.00 C ATOM 175 NE1 TRP A 14 5.372 1.663 -3.850 1.00 1.00 N ATOM 176 CE2 TRP A 14 5.140 2.937 -4.320 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.775 4.808 -3.641 1.00 1.00 C ATOM 178 CZ2 TRP A 14 5.649 3.664 -5.408 1.00 1.00 C ATOM 179 CZ3 TRP A 14 4.252 5.541 -4.746 1.00 1.00 C ATOM 180 CH2 TRP A 14 5.197 4.977 -5.622 1.00 1.00 C ATOM 0 H TRP A 14 2.062 3.468 0.895 1.00 1.00 H new ATOM 0 HA TRP A 14 3.446 1.163 0.439 1.00 1.00 H new ATOM 0 HB2 TRP A 14 2.182 2.144 -1.302 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.863 3.736 -1.029 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.798 0.538 -2.071 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.952 0.972 -4.326 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.060 5.264 -2.972 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 6.377 3.220 -6.071 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.889 6.543 -4.922 1.00 1.00 H new ATOM 0 HH2 TRP A 14 5.574 5.551 -6.456 1.00 1.00 H new ATOM 190 N GLU A 15 5.625 3.577 0.739 1.00 1.00 N ATOM 191 CA GLU A 15 7.053 3.813 0.935 1.00 1.00 C ATOM 192 C GLU A 15 7.660 2.784 1.915 1.00 1.00 C ATOM 193 O GLU A 15 8.748 2.260 1.669 1.00 1.00 O ATOM 194 CB GLU A 15 7.231 5.281 1.349 1.00 1.00 C ATOM 195 CG GLU A 15 8.671 5.696 1.699 1.00 1.00 C ATOM 196 CD GLU A 15 9.106 5.401 3.144 1.00 1.00 C ATOM 197 OE1 GLU A 15 8.229 5.067 3.975 1.00 1.00 O ATOM 198 OE2 GLU A 15 10.318 5.552 3.406 1.00 1.00 O ATOM 0 H GLU A 15 5.042 4.393 0.923 1.00 1.00 H new ATOM 0 HA GLU A 15 7.614 3.659 0.014 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.875 5.916 0.538 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.594 5.478 2.211 1.00 1.00 H new ATOM 0 HG2 GLU A 15 9.354 5.186 1.020 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.778 6.765 1.516 1.00 1.00 H new ATOM 203 N GLY A 16 6.900 2.373 2.936 1.00 1.00 N ATOM 204 CA GLY A 16 7.278 1.355 3.906 1.00 1.00 C ATOM 205 C GLY A 16 7.208 -0.076 3.365 1.00 1.00 C ATOM 206 O GLY A 16 7.631 -0.988 4.070 1.00 1.00 O ATOM 0 H GLY A 16 5.972 2.758 3.111 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.293 1.554 4.249 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.626 1.436 4.776 1.00 1.00 H new ATOM 210 N MET A 17 6.669 -0.295 2.155 1.00 1.00 N ATOM 211 CA MET A 17 6.832 -1.546 1.410 1.00 1.00 C ATOM 212 C MET A 17 7.873 -1.431 0.287 1.00 1.00 C ATOM 213 O MET A 17 8.231 -2.448 -0.305 1.00 1.00 O ATOM 214 CB MET A 17 5.481 -2.093 0.907 1.00 1.00 C ATOM 215 CG MET A 17 4.940 -1.468 -0.382 1.00 1.00 C ATOM 216 SD MET A 17 3.757 -2.479 -1.314 1.00 1.00 S ATOM 217 CE MET A 17 4.902 -3.675 -2.055 1.00 1.00 C ATOM 0 H MET A 17 6.104 0.399 1.666 1.00 1.00 H new ATOM 0 HA MET A 17 7.228 -2.280 2.112 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.582 -3.167 0.752 1.00 1.00 H new ATOM 0 HB3 MET A 17 4.740 -1.953 1.694 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.462 -0.521 -0.131 1.00 1.00 H new ATOM 0 HG3 MET A 17 5.783 -1.237 -1.033 1.00 1.00 H new ATOM 0 HE1 MET A 17 4.762 -3.691 -3.136 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.928 -3.386 -1.826 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.705 -4.667 -1.649 1.00 1.00 H new ATOM 225 N ILE A 18 8.351 -0.221 -0.038 1.00 1.00 N ATOM 226 CA ILE A 18 9.567 -0.046 -0.826 1.00 1.00 C ATOM 227 C ILE A 18 10.749 -0.338 0.101 1.00 1.00 C ATOM 228 O ILE A 18 11.639 -1.094 -0.293 1.00 1.00 O ATOM 229 CB ILE A 18 9.601 1.339 -1.512 1.00 1.00 C ATOM 230 CG1 ILE A 18 8.569 1.319 -2.659 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.990 1.671 -2.077 1.00 1.00 C ATOM 232 CD1 ILE A 18 8.556 2.575 -3.537 1.00 1.00 C ATOM 0 H ILE A 18 7.905 0.654 0.238 1.00 1.00 H new ATOM 0 HA ILE A 18 9.613 -0.743 -1.662 1.00 1.00 H new ATOM 0 HB ILE A 18 9.365 2.105 -0.774 1.00 1.00 H new ATOM 0 HG12 ILE A 18 8.767 0.453 -3.291 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.576 1.181 -2.232 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.965 2.653 -2.549 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.720 1.676 -1.268 1.00 1.00 H new ATOM 0 HG23 ILE A 18 11.271 0.920 -2.815 1.00 1.00 H new ATOM 0 HD11 ILE A 18 7.799 2.468 -4.314 1.00 1.00 H new ATOM 0 HD12 ILE A 18 8.325 3.446 -2.923 1.00 1.00 H new ATOM 0 HD13 ILE A 18 9.535 2.706 -3.999 1.00 1.00 H new ATOM 243 N ASP A 19 10.737 0.159 1.346 1.00 1.00 N ATOM 244 CA ASP A 19 11.600 -0.435 2.365 1.00 1.00 C ATOM 245 C ASP A 19 11.303 -1.940 2.454 1.00 1.00 C ATOM 246 O ASP A 19 10.155 -2.367 2.314 1.00 1.00 O ATOM 247 CB ASP A 19 11.457 0.242 3.734 1.00 1.00 C ATOM 248 CG ASP A 19 12.456 -0.345 4.744 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.510 -0.858 4.292 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.156 -0.285 5.955 1.00 1.00 O ATOM 0 H ASP A 19 10.162 0.941 1.660 1.00 1.00 H new ATOM 0 HA ASP A 19 12.637 -0.279 2.066 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.624 1.314 3.633 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.440 0.111 4.104 1.00 1.00 H new ATOM 254 N GLY A 20 12.353 -2.751 2.588 1.00 1.00 N ATOM 255 CA GLY A 20 12.324 -4.211 2.566 1.00 1.00 C ATOM 256 C GLY A 20 11.797 -4.876 1.280 1.00 1.00 C ATOM 257 O GLY A 20 11.955 -6.090 1.154 1.00 1.00 O ATOM 0 H GLY A 20 13.296 -2.386 2.722 1.00 1.00 H new ATOM 0 HA2 GLY A 20 13.336 -4.574 2.746 1.00 1.00 H new ATOM 0 HA3 GLY A 20 11.711 -4.551 3.400 1.00 1.00 H new TER 261 GLY A 20