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+ -127:sc= 0.117 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.19 K(o=1.2,f=-0.049) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.651 -6.545 -0.545 1.00 1.00 N ATOM 2 CA GLY A 1 -12.101 -7.112 0.699 1.00 1.00 C ATOM 3 C GLY A 1 -10.759 -6.472 1.020 1.00 1.00 C ATOM 4 O GLY A 1 -10.457 -5.408 0.485 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.618 -6.204 -0.373 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.055 -5.753 -0.859 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.669 -7.278 -1.283 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.797 -6.947 1.521 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -11.982 -8.190 0.594 1.00 1.00 H new ATOM 8 N LEU A 2 -9.951 -7.139 1.853 1.00 1.00 N ATOM 9 CA LEU A 2 -8.650 -6.686 2.354 1.00 1.00 C ATOM 10 C LEU A 2 -7.754 -6.107 1.278 1.00 1.00 C ATOM 11 O LEU A 2 -7.122 -5.083 1.494 1.00 1.00 O ATOM 12 CB LEU A 2 -7.940 -7.863 3.019 1.00 1.00 C ATOM 13 CG LEU A 2 -6.781 -7.435 3.943 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.240 -6.604 5.151 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.087 -8.697 4.452 1.00 1.00 C ATOM 0 H LEU A 2 -10.202 -8.059 2.215 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.844 -5.882 3.064 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.665 -8.435 3.598 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.553 -8.528 2.247 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.112 -6.803 3.359 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.375 -6.337 5.758 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.733 -5.697 4.802 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.938 -7.188 5.751 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.262 -8.419 5.109 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.801 -9.307 5.005 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.701 -9.266 3.606 1.00 1.00 H new ATOM 26 N PHE A 3 -7.700 -6.771 0.127 1.00 1.00 N ATOM 27 CA PHE A 3 -6.905 -6.335 -1.021 1.00 1.00 C ATOM 28 C PHE A 3 -7.170 -4.874 -1.407 1.00 1.00 C ATOM 29 O PHE A 3 -6.264 -4.137 -1.785 1.00 1.00 O ATOM 30 CB PHE A 3 -7.189 -7.262 -2.203 1.00 1.00 C ATOM 31 CG PHE A 3 -6.064 -7.303 -3.219 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.015 -6.359 -4.263 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.044 -8.267 -3.102 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.952 -6.380 -5.185 1.00 1.00 C ATOM 35 CE2 PHE A 3 -3.982 -8.288 -4.024 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.936 -7.344 -5.065 1.00 1.00 C ATOM 0 H PHE A 3 -8.212 -7.637 -0.039 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.853 -6.391 -0.741 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.369 -8.270 -1.830 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.104 -6.938 -2.698 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.795 -5.618 -4.356 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.077 -8.992 -2.302 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -4.917 -5.655 -5.985 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.202 -9.029 -3.932 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.120 -7.360 -5.772 1.00 1.00 H new ATOM 45 N GLY A 4 -8.420 -4.447 -1.250 1.00 1.00 N ATOM 46 CA GLY A 4 -8.842 -3.064 -1.434 1.00 1.00 C ATOM 47 C GLY A 4 -8.258 -2.138 -0.365 1.00 1.00 C ATOM 48 O GLY A 4 -7.909 -0.999 -0.673 1.00 1.00 O ATOM 0 H GLY A 4 -9.184 -5.068 -0.985 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.532 -2.719 -2.421 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.930 -3.010 -1.405 1.00 1.00 H new ATOM 52 N ALA A 5 -8.099 -2.611 0.876 1.00 1.00 N ATOM 53 CA ALA A 5 -7.422 -1.849 1.915 1.00 1.00 C ATOM 54 C ALA A 5 -5.918 -1.766 1.652 1.00 1.00 C ATOM 55 O ALA A 5 -5.337 -0.696 1.834 1.00 1.00 O ATOM 56 CB ALA A 5 -7.730 -2.444 3.295 1.00 1.00 C ATOM 0 H ALA A 5 -8.435 -3.525 1.180 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.801 -0.827 1.899 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.218 -1.865 4.063 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.805 -2.413 3.473 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.387 -3.478 3.330 1.00 1.00 H new ATOM 62 N ILE A 6 -5.293 -2.840 1.150 1.00 1.00 N ATOM 63 CA ILE A 6 -3.936 -2.770 0.636 1.00 1.00 C ATOM 64 C ILE A 6 -3.858 -1.732 -0.487 1.00 1.00 C ATOM 65 O ILE A 6 -2.906 -0.964 -0.492 1.00 1.00 O ATOM 66 CB ILE A 6 -3.436 -4.164 0.199 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.679 -5.173 1.343 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.948 -4.103 -0.200 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.101 -6.569 1.124 1.00 1.00 C ATOM 0 H ILE A 6 -5.715 -3.767 1.093 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.265 -2.443 1.430 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.991 -4.496 -0.678 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.256 -4.764 2.260 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.754 -5.265 1.501 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.612 -5.094 -0.505 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.822 -3.406 -1.028 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.357 -3.766 0.651 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.328 -7.196 1.986 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.541 -7.009 0.229 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.020 -6.500 1.001 1.00 1.00 H new ATOM 80 N ALA A 7 -4.851 -1.631 -1.381 1.00 1.00 N ATOM 81 CA ALA A 7 -4.840 -0.608 -2.434 1.00 1.00 C ATOM 82 C ALA A 7 -4.953 0.793 -1.813 1.00 1.00 C ATOM 83 O ALA A 7 -4.263 1.713 -2.242 1.00 1.00 O ATOM 84 CB ALA A 7 -5.954 -0.868 -3.451 1.00 1.00 C ATOM 0 H ALA A 7 -5.668 -2.242 -1.396 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.892 -0.661 -2.970 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.929 -0.099 -4.223 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.808 -1.846 -3.909 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.920 -0.844 -2.947 1.00 1.00 H new ATOM 90 N GLY A 8 -5.748 0.941 -0.748 1.00 1.00 N ATOM 91 CA GLY A 8 -5.731 2.127 0.098 1.00 1.00 C ATOM 92 C GLY A 8 -4.313 2.474 0.565 1.00 1.00 C ATOM 93 O GLY A 8 -3.912 3.632 0.472 1.00 1.00 O ATOM 0 H GLY A 8 -6.422 0.235 -0.452 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.149 2.971 -0.451 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.370 1.963 0.966 1.00 1.00 H new ATOM 97 N PHE A 9 -3.546 1.492 1.055 1.00 1.00 N ATOM 98 CA PHE A 9 -2.160 1.685 1.482 1.00 1.00 C ATOM 99 C PHE A 9 -1.212 1.987 0.320 1.00 1.00 C ATOM 100 O PHE A 9 -0.401 2.906 0.441 1.00 1.00 O ATOM 101 CB PHE A 9 -1.701 0.461 2.282 1.00 1.00 C ATOM 102 CG PHE A 9 -0.203 0.362 2.492 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.443 1.262 3.357 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.544 -0.624 1.819 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.820 1.135 3.609 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.919 -0.758 2.078 1.00 1.00 C ATOM 107 CZ PHE A 9 2.555 0.112 2.985 1.00 1.00 C ATOM 0 H PHE A 9 -3.876 0.533 1.166 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.126 2.568 2.120 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.190 0.478 3.256 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.042 -0.439 1.770 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.120 2.053 3.829 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.062 -1.276 1.106 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.313 1.822 4.281 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.489 -1.529 1.581 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.607 -0.007 3.201 1.00 1.00 H new ATOM 116 N ILE A 10 -1.326 1.275 -0.806 1.00 1.00 N ATOM 117 CA ILE A 10 -0.671 1.604 -2.065 1.00 1.00 C ATOM 118 C ILE A 10 -0.810 3.110 -2.332 1.00 1.00 C ATOM 119 O ILE A 10 0.192 3.818 -2.463 1.00 1.00 O ATOM 120 CB ILE A 10 -1.195 0.661 -3.172 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.662 -0.769 -2.903 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.857 1.173 -4.570 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.581 -1.724 -4.098 1.00 1.00 C ATOM 0 H ILE A 10 -1.895 0.430 -0.862 1.00 1.00 H new ATOM 0 HA ILE A 10 0.404 1.427 -2.033 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.284 0.634 -3.141 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.336 -0.682 -2.472 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.297 -1.229 -2.146 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.245 0.479 -5.315 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.309 2.154 -4.718 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.225 1.253 -4.677 1.00 1.00 H new ATOM 0 HD11 ILE A 10 -0.192 -2.687 -3.768 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.575 -1.860 -4.523 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.082 -1.305 -4.854 1.00 1.00 H new ATOM 134 N GLU A 11 -2.043 3.613 -2.284 1.00 1.00 N ATOM 135 CA GLU A 11 -2.389 4.996 -2.569 1.00 1.00 C ATOM 136 C GLU A 11 -2.087 5.933 -1.393 1.00 1.00 C ATOM 137 O GLU A 11 -2.320 7.136 -1.503 1.00 1.00 O ATOM 138 CB GLU A 11 -3.871 5.078 -2.968 1.00 1.00 C ATOM 139 CG GLU A 11 -4.183 4.379 -4.301 1.00 1.00 C ATOM 140 CD GLU A 11 -3.469 5.029 -5.488 1.00 1.00 C ATOM 141 OE1 GLU A 11 -4.063 5.957 -6.079 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.336 4.590 -5.786 1.00 1.00 O ATOM 0 H GLU A 11 -2.853 3.045 -2.037 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.766 5.334 -3.397 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.477 4.630 -2.181 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.163 6.126 -3.038 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.890 3.331 -4.235 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.259 4.399 -4.474 1.00 1.00 H new ATOM 147 N ASN A 12 -1.521 5.434 -0.282 1.00 1.00 N ATOM 148 CA ASN A 12 -1.044 6.307 0.802 1.00 1.00 C ATOM 149 C ASN A 12 0.396 6.756 0.524 1.00 1.00 C ATOM 150 O ASN A 12 1.059 7.299 1.406 1.00 1.00 O ATOM 151 CB ASN A 12 -1.208 5.648 2.190 1.00 1.00 C ATOM 152 CG ASN A 12 -2.517 6.054 2.858 1.00 1.00 C ATOM 153 OD1 ASN A 12 -2.522 6.787 3.838 1.00 1.00 O ATOM 154 ND2 ASN A 12 -3.653 5.600 2.350 1.00 1.00 N ATOM 0 H ASN A 12 -1.383 4.438 -0.112 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.669 7.200 0.826 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -1.175 4.564 2.084 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -0.371 5.931 2.828 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -4.542 5.861 2.776 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.638 4.990 1.533 1.00 1.00 H new ATOM 160 N GLY A 13 0.896 6.511 -0.693 1.00 1.00 N ATOM 161 CA GLY A 13 2.292 6.702 -1.025 1.00 1.00 C ATOM 162 C GLY A 13 3.110 5.527 -0.507 1.00 1.00 C ATOM 163 O GLY A 13 4.230 5.748 -0.043 1.00 1.00 O ATOM 0 H GLY A 13 0.331 6.173 -1.472 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.410 6.791 -2.105 1.00 1.00 H new ATOM 0 HA3 GLY A 13 2.656 7.632 -0.587 1.00 1.00 H new ATOM 167 N TRP A 14 2.568 4.294 -0.591 1.00 1.00 N ATOM 168 CA TRP A 14 3.274 3.060 -0.215 1.00 1.00 C ATOM 169 C TRP A 14 4.748 3.081 -0.610 1.00 1.00 C ATOM 170 O TRP A 14 5.588 2.713 0.204 1.00 1.00 O ATOM 171 CB TRP A 14 2.605 1.842 -0.863 1.00 1.00 C ATOM 172 CG TRP A 14 3.399 0.563 -0.961 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.227 0.065 -0.014 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.487 -0.374 -2.081 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.812 -1.099 -0.459 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.399 -1.416 -1.733 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.906 -0.443 -3.366 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.718 -2.465 -2.607 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.197 -1.505 -4.244 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.103 -2.512 -3.869 1.00 1.00 C ATOM 0 H TRP A 14 1.618 4.130 -0.926 1.00 1.00 H new ATOM 0 HA TRP A 14 3.217 2.992 0.871 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.693 1.627 -0.306 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.303 2.125 -1.871 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.404 0.516 0.952 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.469 -1.656 0.087 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.225 0.334 -3.682 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.426 -3.226 -2.314 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.721 -1.546 -5.212 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.326 -3.320 -4.550 1.00 1.00 H new ATOM 190 N GLU A 15 5.070 3.520 -1.829 1.00 1.00 N ATOM 191 CA GLU A 15 6.440 3.473 -2.339 1.00 1.00 C ATOM 192 C GLU A 15 7.440 4.289 -1.505 1.00 1.00 C ATOM 193 O GLU A 15 8.621 3.947 -1.490 1.00 1.00 O ATOM 194 CB GLU A 15 6.470 3.851 -3.824 1.00 1.00 C ATOM 195 CG GLU A 15 6.151 5.319 -4.137 1.00 1.00 C ATOM 196 CD GLU A 15 6.022 5.487 -5.651 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.072 5.491 -6.336 1.00 1.00 O ATOM 198 OE2 GLU A 15 4.876 5.445 -6.142 1.00 1.00 O ATOM 0 H GLU A 15 4.395 3.914 -2.484 1.00 1.00 H new ATOM 0 HA GLU A 15 6.779 2.442 -2.240 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.459 3.619 -4.220 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.758 3.221 -4.356 1.00 1.00 H new ATOM 0 HG2 GLU A 15 5.225 5.617 -3.645 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.939 5.966 -3.752 1.00 1.00 H new ATOM 203 N GLY A 16 6.982 5.299 -0.752 1.00 1.00 N ATOM 204 CA GLY A 16 7.813 5.994 0.227 1.00 1.00 C ATOM 205 C GLY A 16 7.879 5.230 1.547 1.00 1.00 C ATOM 206 O GLY A 16 8.922 5.233 2.197 1.00 1.00 O ATOM 0 H GLY A 16 6.027 5.652 -0.808 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.819 6.120 -0.172 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.412 6.992 0.403 1.00 1.00 H new ATOM 210 N MET A 17 6.811 4.515 1.916 1.00 1.00 N ATOM 211 CA MET A 17 6.750 3.672 3.110 1.00 1.00 C ATOM 212 C MET A 17 7.654 2.436 2.999 1.00 1.00 C ATOM 213 O MET A 17 7.886 1.766 4.002 1.00 1.00 O ATOM 214 CB MET A 17 5.303 3.229 3.410 1.00 1.00 C ATOM 215 CG MET A 17 4.255 4.348 3.331 1.00 1.00 C ATOM 216 SD MET A 17 4.519 5.747 4.451 1.00 1.00 S ATOM 217 CE MET A 17 3.206 6.839 3.845 1.00 1.00 C ATOM 0 H MET A 17 5.945 4.508 1.378 1.00 1.00 H new ATOM 0 HA MET A 17 7.115 4.285 3.934 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.027 2.442 2.708 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.272 2.792 4.408 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.228 4.724 2.308 1.00 1.00 H new ATOM 0 HG3 MET A 17 3.275 3.919 3.539 1.00 1.00 H new ATOM 0 HE1 MET A 17 3.209 7.765 4.419 1.00 1.00 H new ATOM 0 HE2 MET A 17 3.377 7.064 2.792 1.00 1.00 H new ATOM 0 HE3 MET A 17 2.241 6.345 3.958 1.00 1.00 H new ATOM 225 N ILE A 18 8.176 2.133 1.802 1.00 1.00 N ATOM 226 CA ILE A 18 9.226 1.139 1.591 1.00 1.00 C ATOM 227 C ILE A 18 10.530 1.606 2.272 1.00 1.00 C ATOM 228 O ILE A 18 11.313 0.758 2.693 1.00 1.00 O ATOM 229 CB ILE A 18 9.400 0.845 0.086 1.00 1.00 C ATOM 230 CG1 ILE A 18 8.058 0.310 -0.462 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.509 -0.198 -0.141 1.00 1.00 C ATOM 232 CD1 ILE A 18 8.092 -0.104 -1.927 1.00 1.00 C ATOM 0 H ILE A 18 7.871 2.584 0.939 1.00 1.00 H new ATOM 0 HA ILE A 18 8.941 0.195 2.055 1.00 1.00 H new ATOM 0 HB ILE A 18 9.686 1.760 -0.433 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.752 -0.547 0.137 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.296 1.078 -0.333 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.615 -0.390 -1.209 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.451 0.181 0.255 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.247 -1.124 0.370 1.00 1.00 H new ATOM 0 HD11 ILE A 18 7.108 -0.466 -2.226 1.00 1.00 H new ATOM 0 HD12 ILE A 18 8.364 0.754 -2.541 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.828 -0.897 -2.064 1.00 1.00 H new ATOM 243 N ASP A 19 10.734 2.929 2.384 1.00 1.00 N ATOM 244 CA ASP A 19 11.846 3.645 3.017 1.00 1.00 C ATOM 245 C ASP A 19 13.187 2.900 2.957 1.00 1.00 C ATOM 246 O ASP A 19 13.666 2.325 3.936 1.00 1.00 O ATOM 247 CB ASP A 19 11.458 4.086 4.435 1.00 1.00 C ATOM 248 CG ASP A 19 12.525 4.987 5.070 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.219 5.697 4.303 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.599 5.000 6.319 1.00 1.00 O ATOM 0 H ASP A 19 10.056 3.585 1.995 1.00 1.00 H new ATOM 0 HA ASP A 19 12.026 4.542 2.425 1.00 1.00 H new ATOM 0 HB2 ASP A 19 10.507 4.618 4.402 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.308 3.206 5.060 1.00 1.00 H new ATOM 254 N GLY A 20 13.798 2.917 1.768 1.00 1.00 N ATOM 255 CA GLY A 20 15.104 2.320 1.519 1.00 1.00 C ATOM 256 C GLY A 20 15.418 2.194 0.028 1.00 1.00 C ATOM 257 O GLY A 20 16.586 2.222 -0.352 1.00 1.00 O ATOM 0 H GLY A 20 13.389 3.354 0.942 1.00 1.00 H new ATOM 0 HA2 GLY A 20 15.873 2.925 1.999 1.00 1.00 H new ATOM 0 HA3 GLY A 20 15.142 1.333 1.979 1.00 1.00 H new TER 261 GLY A 20