USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 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+ -128:sc= 0.129 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.223 X(o=0.22,f=-0.088) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.573 -6.699 -0.589 1.00 1.00 N ATOM 2 CA GLY A 1 -12.010 -7.262 0.650 1.00 1.00 C ATOM 3 C GLY A 1 -10.706 -6.562 0.996 1.00 1.00 C ATOM 4 O GLY A 1 -10.445 -5.482 0.470 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.563 -6.424 -0.427 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.023 -5.862 -0.871 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.531 -7.412 -1.345 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.722 -7.147 1.467 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.836 -8.331 0.527 1.00 1.00 H new ATOM 8 N LEU A 2 -9.880 -7.194 1.838 1.00 1.00 N ATOM 9 CA LEU A 2 -8.607 -6.677 2.351 1.00 1.00 C ATOM 10 C LEU A 2 -7.728 -6.073 1.278 1.00 1.00 C ATOM 11 O LEU A 2 -7.144 -5.022 1.493 1.00 1.00 O ATOM 12 CB LEU A 2 -7.846 -7.811 3.036 1.00 1.00 C ATOM 13 CG LEU A 2 -6.728 -7.310 3.972 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.256 -6.518 5.178 1.00 1.00 C ATOM 15 CD2 LEU A 2 -5.951 -8.521 4.481 1.00 1.00 C ATOM 0 H LEU A 2 -10.092 -8.125 2.197 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.849 -5.878 3.052 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.548 -8.417 3.610 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.412 -8.460 2.276 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.098 -6.632 3.397 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.418 -6.195 5.796 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.806 -5.645 4.827 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.918 -7.152 5.768 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.154 -8.189 5.146 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.625 -9.183 5.025 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.519 -9.057 3.636 1.00 1.00 H new ATOM 26 N PHE A 3 -7.626 -6.745 0.136 1.00 1.00 N ATOM 27 CA PHE A 3 -6.826 -6.280 -0.998 1.00 1.00 C ATOM 28 C PHE A 3 -7.150 -4.839 -1.401 1.00 1.00 C ATOM 29 O PHE A 3 -6.271 -4.068 -1.776 1.00 1.00 O ATOM 30 CB PHE A 3 -7.033 -7.223 -2.181 1.00 1.00 C ATOM 31 CG PHE A 3 -5.874 -7.203 -3.162 1.00 1.00 C ATOM 32 CD1 PHE A 3 -4.772 -8.060 -2.971 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.871 -6.293 -4.238 1.00 1.00 C ATOM 34 CE1 PHE A 3 -3.677 -8.009 -3.853 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.776 -6.242 -5.117 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.678 -7.101 -4.925 1.00 1.00 C ATOM 0 H PHE A 3 -8.098 -7.633 -0.033 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.780 -6.287 -0.690 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.171 -8.239 -1.810 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -7.949 -6.947 -2.703 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -4.768 -8.757 -2.146 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.713 -5.633 -4.387 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -2.835 -8.669 -3.706 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -4.777 -5.543 -5.940 1.00 1.00 H new ATOM 0 HZ PHE A 3 -2.837 -7.062 -5.601 1.00 1.00 H new ATOM 45 N GLY A 4 -8.419 -4.465 -1.267 1.00 1.00 N ATOM 46 CA GLY A 4 -8.894 -3.100 -1.460 1.00 1.00 C ATOM 47 C GLY A 4 -8.344 -2.140 -0.402 1.00 1.00 C ATOM 48 O GLY A 4 -8.028 -0.998 -0.722 1.00 1.00 O ATOM 0 H GLY A 4 -9.162 -5.118 -1.016 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.601 -2.752 -2.451 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.983 -3.088 -1.427 1.00 1.00 H new ATOM 52 N ALA A 5 -8.182 -2.592 0.848 1.00 1.00 N ATOM 53 CA ALA A 5 -7.534 -1.803 1.885 1.00 1.00 C ATOM 54 C ALA A 5 -6.032 -1.682 1.632 1.00 1.00 C ATOM 55 O ALA A 5 -5.485 -0.587 1.768 1.00 1.00 O ATOM 56 CB ALA A 5 -7.843 -2.397 3.266 1.00 1.00 C ATOM 0 H ALA A 5 -8.497 -3.510 1.161 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.935 -0.790 1.859 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.354 -1.800 4.036 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.920 -2.391 3.432 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.474 -3.422 3.312 1.00 1.00 H new ATOM 62 N ILE A 6 -5.371 -2.759 1.187 1.00 1.00 N ATOM 63 CA ILE A 6 -4.006 -2.682 0.691 1.00 1.00 C ATOM 64 C ILE A 6 -3.920 -1.672 -0.459 1.00 1.00 C ATOM 65 O ILE A 6 -2.966 -0.907 -0.492 1.00 1.00 O ATOM 66 CB ILE A 6 -3.480 -4.082 0.305 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.717 -5.060 1.478 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.989 -4.011 -0.077 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.115 -6.453 1.311 1.00 1.00 C ATOM 0 H ILE A 6 -5.770 -3.697 1.164 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.353 -2.320 1.485 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.023 -4.448 -0.567 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.310 -4.615 2.386 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.792 -5.164 1.628 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.635 -5.006 -0.346 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.862 -3.339 -0.926 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.414 -3.638 0.770 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.342 -7.055 2.191 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.539 -6.929 0.427 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.034 -6.371 1.196 1.00 1.00 H new ATOM 80 N ALA A 7 -4.914 -1.599 -1.354 1.00 1.00 N ATOM 81 CA ALA A 7 -4.910 -0.637 -2.462 1.00 1.00 C ATOM 82 C ALA A 7 -5.080 0.804 -1.963 1.00 1.00 C ATOM 83 O ALA A 7 -4.588 1.732 -2.598 1.00 1.00 O ATOM 84 CB ALA A 7 -6.006 -0.994 -3.469 1.00 1.00 C ATOM 0 H ALA A 7 -5.737 -2.201 -1.331 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.940 -0.696 -2.956 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.996 -0.275 -4.288 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.827 -1.995 -3.862 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.977 -0.967 -2.975 1.00 1.00 H new ATOM 90 N GLY A 8 -5.716 0.988 -0.803 1.00 1.00 N ATOM 91 CA GLY A 8 -5.645 2.224 -0.038 1.00 1.00 C ATOM 92 C GLY A 8 -4.207 2.494 0.411 1.00 1.00 C ATOM 93 O GLY A 8 -3.653 3.543 0.093 1.00 1.00 O ATOM 0 H GLY A 8 -6.299 0.273 -0.369 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.005 3.055 -0.644 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.298 2.158 0.832 1.00 1.00 H new ATOM 97 N PHE A 9 -3.585 1.536 1.113 1.00 1.00 N ATOM 98 CA PHE A 9 -2.206 1.642 1.600 1.00 1.00 C ATOM 99 C PHE A 9 -1.215 1.947 0.469 1.00 1.00 C ATOM 100 O PHE A 9 -0.316 2.765 0.664 1.00 1.00 O ATOM 101 CB PHE A 9 -1.835 0.368 2.376 1.00 1.00 C ATOM 102 CG PHE A 9 -0.352 0.058 2.446 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.438 0.605 3.474 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.239 -0.771 1.471 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.808 0.301 3.544 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.612 -1.065 1.537 1.00 1.00 C ATOM 107 CZ PHE A 9 2.393 -0.535 2.578 1.00 1.00 C ATOM 0 H PHE A 9 -4.034 0.654 1.361 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.142 2.490 2.282 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.219 0.457 3.392 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.345 -0.479 1.916 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.009 1.258 4.209 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -0.363 -1.180 0.673 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.412 0.710 4.341 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.066 -1.697 0.789 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.445 -0.771 2.636 1.00 1.00 H new ATOM 116 N ILE A 10 -1.408 1.359 -0.717 1.00 1.00 N ATOM 117 CA ILE A 10 -0.670 1.632 -1.948 1.00 1.00 C ATOM 118 C ILE A 10 -0.578 3.139 -2.261 1.00 1.00 C ATOM 119 O ILE A 10 0.414 3.552 -2.853 1.00 1.00 O ATOM 120 CB ILE A 10 -1.246 0.749 -3.088 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.760 -0.714 -2.889 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.976 1.289 -4.498 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.506 -1.570 -4.137 1.00 1.00 C ATOM 0 H ILE A 10 -2.122 0.642 -0.847 1.00 1.00 H new ATOM 0 HA ILE A 10 0.375 1.348 -1.827 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.333 0.775 -3.016 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.165 -0.682 -2.313 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.499 -1.230 -2.276 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.411 0.614 -5.235 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.424 2.277 -4.601 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.099 1.360 -4.661 1.00 1.00 H new ATOM 0 HD11 ILE A 10 -0.172 -2.563 -3.835 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.427 -1.656 -4.713 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.263 -1.100 -4.750 1.00 1.00 H new ATOM 134 N GLU A 11 -1.521 3.974 -1.808 1.00 1.00 N ATOM 135 CA GLU A 11 -1.468 5.428 -1.974 1.00 1.00 C ATOM 136 C GLU A 11 -1.272 6.156 -0.631 1.00 1.00 C ATOM 137 O GLU A 11 -1.170 7.385 -0.600 1.00 1.00 O ATOM 138 CB GLU A 11 -2.762 5.901 -2.656 1.00 1.00 C ATOM 139 CG GLU A 11 -2.991 5.299 -4.055 1.00 1.00 C ATOM 140 CD GLU A 11 -1.876 5.591 -5.069 1.00 1.00 C ATOM 141 OE1 GLU A 11 -1.275 6.687 -4.984 1.00 1.00 O ATOM 142 OE2 GLU A 11 -1.666 4.726 -5.948 1.00 1.00 O ATOM 0 H GLU A 11 -2.351 3.653 -1.310 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.607 5.672 -2.596 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -3.610 5.647 -2.019 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -2.740 6.988 -2.739 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.101 4.219 -3.957 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -3.932 5.681 -4.450 1.00 1.00 H new ATOM 147 N ASN A 12 -1.275 5.438 0.500 1.00 1.00 N ATOM 148 CA ASN A 12 -1.439 5.978 1.846 1.00 1.00 C ATOM 149 C ASN A 12 -0.673 5.071 2.821 1.00 1.00 C ATOM 150 O ASN A 12 -1.282 4.384 3.646 1.00 1.00 O ATOM 151 CB ASN A 12 -2.931 6.062 2.273 1.00 1.00 C ATOM 152 CG ASN A 12 -3.918 6.887 1.443 1.00 1.00 C ATOM 153 OD1 ASN A 12 -5.115 6.630 1.487 1.00 1.00 O ATOM 154 ND2 ASN A 12 -3.492 7.892 0.696 1.00 1.00 N ATOM 0 H ASN A 12 -1.158 4.425 0.496 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.047 6.995 1.860 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.315 5.043 2.314 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.956 6.453 3.290 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.159 8.448 0.161 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -2.497 8.111 0.655 1.00 1.00 H new ATOM 160 N GLY A 13 0.657 5.034 2.723 1.00 1.00 N ATOM 161 CA GLY A 13 1.505 4.243 3.611 1.00 1.00 C ATOM 162 C GLY A 13 2.564 3.452 2.851 1.00 1.00 C ATOM 163 O GLY A 13 3.582 3.091 3.447 1.00 1.00 O ATOM 0 H GLY A 13 1.178 5.557 2.019 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.993 4.904 4.327 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.884 3.555 4.185 1.00 1.00 H new ATOM 167 N TRP A 14 2.357 3.211 1.548 1.00 1.00 N ATOM 168 CA TRP A 14 3.324 2.563 0.663 1.00 1.00 C ATOM 169 C TRP A 14 4.713 3.158 0.834 1.00 1.00 C ATOM 170 O TRP A 14 5.697 2.427 0.906 1.00 1.00 O ATOM 171 CB TRP A 14 2.887 2.716 -0.799 1.00 1.00 C ATOM 172 CG TRP A 14 3.805 2.160 -1.855 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.737 1.199 -1.670 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.952 2.570 -3.252 1.00 1.00 C ATOM 175 NE1 TRP A 14 5.392 0.933 -2.853 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.959 1.763 -3.862 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.374 3.575 -4.055 1.00 1.00 C ATOM 178 CZ2 TRP A 14 5.355 1.931 -5.199 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.752 3.747 -5.400 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.740 2.929 -5.974 1.00 1.00 C ATOM 0 H TRP A 14 1.491 3.469 1.074 1.00 1.00 H new ATOM 0 HA TRP A 14 3.361 1.507 0.929 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.914 2.238 -0.912 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.746 3.778 -1.000 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.940 0.709 -0.729 1.00 1.00 H new ATOM 0 HE1 TRP A 14 6.106 0.213 -2.966 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.625 4.227 -3.629 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 6.122 1.302 -5.626 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.279 4.514 -5.996 1.00 1.00 H new ATOM 0 HH2 TRP A 14 5.025 3.067 -7.006 1.00 1.00 H new ATOM 190 N GLU A 15 4.807 4.479 0.931 1.00 1.00 N ATOM 191 CA GLU A 15 6.060 5.192 1.046 1.00 1.00 C ATOM 192 C GLU A 15 6.879 4.776 2.281 1.00 1.00 C ATOM 193 O GLU A 15 8.110 4.780 2.224 1.00 1.00 O ATOM 194 CB GLU A 15 5.770 6.694 0.952 1.00 1.00 C ATOM 195 CG GLU A 15 5.034 7.349 2.142 1.00 1.00 C ATOM 196 CD GLU A 15 3.598 6.863 2.417 1.00 1.00 C ATOM 197 OE1 GLU A 15 2.921 6.350 1.491 1.00 1.00 O ATOM 198 OE2 GLU A 15 3.183 6.978 3.588 1.00 1.00 O ATOM 0 H GLU A 15 3.992 5.092 0.931 1.00 1.00 H new ATOM 0 HA GLU A 15 6.715 4.921 0.218 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.719 7.213 0.815 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.179 6.868 0.053 1.00 1.00 H new ATOM 0 HG2 GLU A 15 5.627 7.185 3.042 1.00 1.00 H new ATOM 0 HG3 GLU A 15 5.003 8.425 1.973 1.00 1.00 H new ATOM 203 N GLY A 16 6.223 4.299 3.349 1.00 1.00 N ATOM 204 CA GLY A 16 6.891 3.733 4.518 1.00 1.00 C ATOM 205 C GLY A 16 7.440 2.323 4.274 1.00 1.00 C ATOM 206 O GLY A 16 8.243 1.844 5.068 1.00 1.00 O ATOM 0 H GLY A 16 5.206 4.298 3.421 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.710 4.389 4.814 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.189 3.704 5.351 1.00 1.00 H new ATOM 210 N MET A 17 7.029 1.663 3.184 1.00 1.00 N ATOM 211 CA MET A 17 7.539 0.385 2.710 1.00 1.00 C ATOM 212 C MET A 17 8.515 0.559 1.539 1.00 1.00 C ATOM 213 O MET A 17 9.338 -0.321 1.295 1.00 1.00 O ATOM 214 CB MET A 17 6.334 -0.507 2.369 1.00 1.00 C ATOM 215 CG MET A 17 6.722 -1.901 1.883 1.00 1.00 C ATOM 216 SD MET A 17 5.301 -2.977 1.554 1.00 1.00 S ATOM 217 CE MET A 17 6.175 -4.442 0.947 1.00 1.00 C ATOM 0 H MET A 17 6.293 2.032 2.582 1.00 1.00 H new ATOM 0 HA MET A 17 8.127 -0.101 3.489 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.702 -0.602 3.252 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.736 -0.017 1.601 1.00 1.00 H new ATOM 0 HG2 MET A 17 7.315 -1.807 0.973 1.00 1.00 H new ATOM 0 HG3 MET A 17 7.359 -2.373 2.631 1.00 1.00 H new ATOM 0 HE1 MET A 17 5.452 -5.217 0.693 1.00 1.00 H new ATOM 0 HE2 MET A 17 6.753 -4.180 0.061 1.00 1.00 H new ATOM 0 HE3 MET A 17 6.847 -4.812 1.722 1.00 1.00 H new ATOM 225 N ILE A 18 8.471 1.704 0.852 1.00 1.00 N ATOM 226 CA ILE A 18 9.537 2.168 -0.023 1.00 1.00 C ATOM 227 C ILE A 18 10.765 2.461 0.850 1.00 1.00 C ATOM 228 O ILE A 18 11.864 2.026 0.513 1.00 1.00 O ATOM 229 CB ILE A 18 9.094 3.389 -0.849 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.923 2.979 -1.767 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.267 3.909 -1.690 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.476 4.099 -2.698 1.00 1.00 C ATOM 0 H ILE A 18 7.676 2.342 0.893 1.00 1.00 H new ATOM 0 HA ILE A 18 9.791 1.400 -0.754 1.00 1.00 H new ATOM 0 HB ILE A 18 8.769 4.185 -0.179 1.00 1.00 H new ATOM 0 HG12 ILE A 18 8.221 2.116 -2.363 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.079 2.666 -1.152 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.944 4.773 -2.271 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.086 4.200 -1.032 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.606 3.124 -2.366 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.650 3.749 -3.318 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.149 4.955 -2.107 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.308 4.396 -3.336 1.00 1.00 H new ATOM 243 N ASP A 19 10.562 3.207 1.950 1.00 1.00 N ATOM 244 CA ASP A 19 11.596 3.713 2.859 1.00 1.00 C ATOM 245 C ASP A 19 12.778 4.308 2.082 1.00 1.00 C ATOM 246 O ASP A 19 13.919 3.852 2.157 1.00 1.00 O ATOM 247 CB ASP A 19 12.000 2.649 3.893 1.00 1.00 C ATOM 248 CG ASP A 19 12.919 3.224 4.980 1.00 1.00 C ATOM 249 OD1 ASP A 19 12.778 4.431 5.284 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.721 2.435 5.532 1.00 1.00 O ATOM 0 H ASP A 19 9.625 3.485 2.240 1.00 1.00 H new ATOM 0 HA ASP A 19 11.179 4.538 3.436 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.104 2.236 4.357 1.00 1.00 H new ATOM 0 HB3 ASP A 19 12.506 1.826 3.388 1.00 1.00 H new ATOM 254 N GLY A 20 12.472 5.297 1.234 1.00 1.00 N ATOM 255 CA GLY A 20 13.426 5.946 0.340 1.00 1.00 C ATOM 256 C GLY A 20 13.786 5.083 -0.873 1.00 1.00 C ATOM 257 O GLY A 20 13.814 5.592 -1.994 1.00 1.00 O ATOM 0 H GLY A 20 11.528 5.675 1.152 1.00 1.00 H new ATOM 0 HA2 GLY A 20 13.008 6.892 -0.004 1.00 1.00 H new ATOM 0 HA3 GLY A 20 14.334 6.182 0.895 1.00 1.00 H new TER 261 GLY A 20