USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 VAL N :NH3+ -178:sc= 0.164 (180deg=0.152) USER MOD Single : A 12 ASN : amide:sc= 1.26 K(o=1.3,f=-0.012) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.801 1.394 1.158 1.00 0.00 N ATOM 2 CA VAL A 1 14.908 1.163 0.210 1.00 0.00 C ATOM 3 C VAL A 1 14.717 2.200 -0.883 1.00 0.00 C ATOM 4 O VAL A 1 15.000 3.366 -0.627 1.00 0.00 O ATOM 5 CB VAL A 1 14.969 -0.297 -0.290 1.00 0.00 C ATOM 6 CG1 VAL A 1 16.240 -0.548 -1.118 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.949 -1.265 0.892 1.00 0.00 C ATOM 0 H1 VAL A 1 13.887 0.736 1.959 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.842 2.372 1.508 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.893 1.237 0.676 1.00 0.00 H new ATOM 0 HA VAL A 1 15.885 1.287 0.678 1.00 0.00 H new ATOM 0 HB VAL A 1 14.096 -0.465 -0.920 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.255 -1.584 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 1 16.248 0.116 -1.982 1.00 0.00 H new ATOM 0 HG13 VAL A 1 17.119 -0.354 -0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.992 -2.290 0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 1 15.809 -1.073 1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.031 -1.123 1.463 1.00 0.00 H new ATOM 19 N LEU A 2 14.062 1.836 -1.991 1.00 0.00 N ATOM 20 CA LEU A 2 13.101 2.747 -2.585 1.00 0.00 C ATOM 21 C LEU A 2 11.914 2.882 -1.616 1.00 0.00 C ATOM 22 O LEU A 2 11.772 2.070 -0.692 1.00 0.00 O ATOM 23 CB LEU A 2 12.636 2.240 -3.969 1.00 0.00 C ATOM 24 CG LEU A 2 13.630 2.367 -5.145 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.041 3.824 -5.396 1.00 0.00 C ATOM 26 CD2 LEU A 2 14.877 1.486 -5.000 1.00 0.00 C ATOM 0 H LEU A 2 14.179 0.946 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 2 13.562 3.722 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 2 12.366 1.189 -3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.727 2.779 -4.237 1.00 0.00 H new ATOM 0 HG LEU A 2 13.082 2.000 -6.013 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.740 3.866 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.157 4.416 -5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.518 4.226 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 2 15.527 1.630 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.414 1.762 -4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.578 0.439 -4.941 1.00 0.00 H new ATOM 38 N PHE A 3 11.060 3.890 -1.832 1.00 0.00 N ATOM 39 CA PHE A 3 9.892 4.144 -0.987 1.00 0.00 C ATOM 40 C PHE A 3 8.572 3.751 -1.663 1.00 0.00 C ATOM 41 O PHE A 3 7.546 3.675 -0.996 1.00 0.00 O ATOM 42 CB PHE A 3 9.887 5.612 -0.532 1.00 0.00 C ATOM 43 CG PHE A 3 9.015 5.872 0.686 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.539 5.668 1.978 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.678 6.289 0.537 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.731 5.876 3.110 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.868 6.487 1.669 1.00 0.00 C ATOM 48 CZ PHE A 3 7.394 6.281 2.956 1.00 0.00 C ATOM 0 H PHE A 3 11.162 4.553 -2.600 1.00 0.00 H new ATOM 0 HA PHE A 3 9.972 3.504 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.909 5.917 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.541 6.237 -1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.564 5.351 2.099 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.274 6.457 -0.450 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.138 5.724 4.099 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.841 6.798 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.772 6.434 3.825 1.00 0.00 H new ATOM 58 N GLY A 4 8.587 3.447 -2.966 1.00 0.00 N ATOM 59 CA GLY A 4 7.381 3.242 -3.769 1.00 0.00 C ATOM 60 C GLY A 4 6.430 2.215 -3.151 1.00 0.00 C ATOM 61 O GLY A 4 5.243 2.480 -3.002 1.00 0.00 O ATOM 0 H GLY A 4 9.450 3.335 -3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.859 4.192 -3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.666 2.913 -4.768 1.00 0.00 H new ATOM 65 N ALA A 5 6.960 1.060 -2.745 1.00 0.00 N ATOM 66 CA ALA A 5 6.226 -0.028 -2.110 1.00 0.00 C ATOM 67 C ALA A 5 5.885 0.263 -0.643 1.00 0.00 C ATOM 68 O ALA A 5 4.949 -0.335 -0.121 1.00 0.00 O ATOM 69 CB ALA A 5 7.055 -1.314 -2.206 1.00 0.00 C ATOM 0 H ALA A 5 7.952 0.852 -2.856 1.00 0.00 H new ATOM 0 HA ALA A 5 5.279 -0.140 -2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.513 -2.133 -1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.233 -1.554 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.009 -1.170 -1.699 1.00 0.00 H new ATOM 75 N ILE A 6 6.584 1.200 0.011 1.00 0.00 N ATOM 76 CA ILE A 6 6.321 1.617 1.393 1.00 0.00 C ATOM 77 C ILE A 6 5.061 2.498 1.470 1.00 0.00 C ATOM 78 O ILE A 6 4.531 2.756 2.547 1.00 0.00 O ATOM 79 CB ILE A 6 7.587 2.297 1.980 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.905 1.538 1.671 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.484 2.533 3.498 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.980 0.102 2.209 1.00 0.00 C ATOM 0 H ILE A 6 7.364 1.699 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 6 6.109 0.744 2.010 1.00 0.00 H new ATOM 0 HB ILE A 6 7.628 3.260 1.471 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.044 1.511 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.738 2.107 2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.396 3.011 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.631 3.178 3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.352 1.578 4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.940 -0.338 1.939 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.879 0.114 3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.174 -0.491 1.776 1.00 0.00 H new ATOM 94 N ALA A 7 4.545 2.873 0.302 1.00 0.00 N ATOM 95 CA ALA A 7 3.199 3.358 0.053 1.00 0.00 C ATOM 96 C ALA A 7 2.395 2.289 -0.698 1.00 0.00 C ATOM 97 O ALA A 7 1.263 2.007 -0.318 1.00 0.00 O ATOM 98 CB ALA A 7 3.264 4.670 -0.735 1.00 0.00 C ATOM 0 H ALA A 7 5.100 2.842 -0.553 1.00 0.00 H new ATOM 0 HA ALA A 7 2.694 3.556 0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.253 5.033 -0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.816 5.413 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.769 4.499 -1.686 1.00 0.00 H new ATOM 104 N GLY A 8 2.969 1.645 -1.726 1.00 0.00 N ATOM 105 CA GLY A 8 2.244 0.713 -2.583 1.00 0.00 C ATOM 106 C GLY A 8 1.599 -0.440 -1.812 1.00 0.00 C ATOM 107 O GLY A 8 0.468 -0.817 -2.122 1.00 0.00 O ATOM 0 H GLY A 8 3.950 1.760 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.470 1.256 -3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.929 0.306 -3.327 1.00 0.00 H new ATOM 111 N PHE A 9 2.282 -0.981 -0.797 1.00 0.00 N ATOM 112 CA PHE A 9 1.752 -2.040 0.056 1.00 0.00 C ATOM 113 C PHE A 9 0.619 -1.538 0.960 1.00 0.00 C ATOM 114 O PHE A 9 -0.250 -2.320 1.330 1.00 0.00 O ATOM 115 CB PHE A 9 2.896 -2.624 0.898 1.00 0.00 C ATOM 116 CG PHE A 9 2.496 -3.811 1.755 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.233 -5.057 1.153 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.368 -3.671 3.151 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.844 -6.155 1.940 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.980 -4.769 3.938 1.00 0.00 C ATOM 121 CZ PHE A 9 1.717 -6.011 3.334 1.00 0.00 C ATOM 0 H PHE A 9 3.227 -0.690 -0.546 1.00 0.00 H new ATOM 0 HA PHE A 9 1.326 -2.815 -0.581 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.704 -2.927 0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.293 -1.841 1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.331 -5.169 0.083 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.568 -2.718 3.618 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.643 -7.109 1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.884 -4.658 5.008 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.418 -6.854 3.939 1.00 0.00 H new ATOM 131 N ILE A 10 0.597 -0.244 1.296 1.00 0.00 N ATOM 132 CA ILE A 10 -0.447 0.362 2.121 1.00 0.00 C ATOM 133 C ILE A 10 -1.712 0.539 1.271 1.00 0.00 C ATOM 134 O ILE A 10 -2.826 0.353 1.753 1.00 0.00 O ATOM 135 CB ILE A 10 0.022 1.732 2.674 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.515 1.817 3.070 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.867 2.173 3.850 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.016 0.799 4.096 1.00 0.00 C ATOM 0 H ILE A 10 1.314 0.418 0.998 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.661 -0.289 2.969 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.085 2.418 1.834 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.113 1.710 2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.706 2.816 3.462 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.523 3.137 4.225 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.899 2.263 3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.810 1.432 4.647 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.076 0.966 4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.458 0.914 5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.871 -0.209 3.709 1.00 0.00 H new ATOM 150 N GLU A 11 -1.527 0.852 -0.013 1.00 0.00 N ATOM 151 CA GLU A 11 -2.574 1.174 -0.970 1.00 0.00 C ATOM 152 C GLU A 11 -3.211 -0.126 -1.430 1.00 0.00 C ATOM 153 O GLU A 11 -4.423 -0.275 -1.327 1.00 0.00 O ATOM 154 CB GLU A 11 -1.997 1.963 -2.158 1.00 0.00 C ATOM 155 CG GLU A 11 -1.593 3.400 -1.797 1.00 0.00 C ATOM 156 CD GLU A 11 -2.799 4.257 -1.401 1.00 0.00 C ATOM 157 OE1 GLU A 11 -3.148 4.231 -0.200 1.00 0.00 O ATOM 158 OE2 GLU A 11 -3.366 4.909 -2.304 1.00 0.00 O ATOM 0 H GLU A 11 -0.596 0.888 -0.428 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.330 1.806 -0.503 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.126 1.435 -2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.736 1.991 -2.959 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.878 3.379 -0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.087 3.858 -2.647 1.00 0.00 H new ATOM 165 N ASN A 12 -2.391 -1.109 -1.828 1.00 0.00 N ATOM 166 CA ASN A 12 -2.844 -2.485 -2.031 1.00 0.00 C ATOM 167 C ASN A 12 -3.334 -3.109 -0.718 1.00 0.00 C ATOM 168 O ASN A 12 -4.002 -4.140 -0.756 1.00 0.00 O ATOM 169 CB ASN A 12 -1.724 -3.351 -2.634 1.00 0.00 C ATOM 170 CG ASN A 12 -1.447 -3.019 -4.096 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.994 -3.638 -4.999 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.589 -2.045 -4.362 1.00 0.00 N ATOM 0 H ASN A 12 -1.398 -0.969 -2.017 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.678 -2.451 -2.731 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.811 -3.212 -2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.998 -4.403 -2.550 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.377 -1.802 -5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.141 -1.538 -3.599 1.00 0.00 H new ATOM 179 N GLY A 13 -3.024 -2.497 0.432 1.00 0.00 N ATOM 180 CA GLY A 13 -3.577 -2.909 1.716 1.00 0.00 C ATOM 181 C GLY A 13 -5.019 -2.423 1.857 1.00 0.00 C ATOM 182 O GLY A 13 -5.932 -3.215 2.084 1.00 0.00 O ATOM 0 H GLY A 13 -2.384 -1.705 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.543 -3.995 1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.970 -2.506 2.527 1.00 0.00 H new ATOM 186 N TRP A 14 -5.216 -1.111 1.705 1.00 0.00 N ATOM 187 CA TRP A 14 -6.494 -0.422 1.799 1.00 0.00 C ATOM 188 C TRP A 14 -7.432 -0.927 0.708 1.00 0.00 C ATOM 189 O TRP A 14 -8.472 -1.514 1.009 1.00 0.00 O ATOM 190 CB TRP A 14 -6.229 1.086 1.687 1.00 0.00 C ATOM 191 CG TRP A 14 -7.409 1.969 1.423 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.633 1.866 1.987 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.493 3.086 0.487 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.452 2.864 1.498 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.802 3.645 0.563 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.596 3.673 -0.429 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.195 4.741 -0.221 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.973 4.776 -1.216 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.270 5.310 -1.114 1.00 0.00 C ATOM 0 H TRP A 14 -4.446 -0.473 1.503 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.982 -0.621 2.753 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.760 1.417 2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.504 1.243 0.889 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.925 1.118 2.709 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.418 3.007 1.791 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.600 3.268 -0.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.195 5.142 -0.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.263 5.215 -1.902 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.555 6.156 -1.721 1.00 0.00 H new ATOM 210 N GLU A 15 -7.024 -0.789 -0.556 1.00 0.00 N ATOM 211 CA GLU A 15 -7.770 -1.280 -1.715 1.00 0.00 C ATOM 212 C GLU A 15 -7.552 -2.786 -1.937 1.00 0.00 C ATOM 213 O GLU A 15 -7.789 -3.324 -3.018 1.00 0.00 O ATOM 214 CB GLU A 15 -7.447 -0.425 -2.959 1.00 0.00 C ATOM 215 CG GLU A 15 -8.275 0.870 -3.010 1.00 0.00 C ATOM 216 CD GLU A 15 -9.694 0.642 -3.556 1.00 0.00 C ATOM 217 OE1 GLU A 15 -10.347 -0.333 -3.117 1.00 0.00 O ATOM 218 OE2 GLU A 15 -10.119 1.457 -4.406 1.00 0.00 O ATOM 0 H GLU A 15 -6.151 -0.325 -0.806 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.836 -1.169 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.386 -0.175 -2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.637 -1.010 -3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.339 1.296 -2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.762 1.601 -3.635 1.00 0.00 H new ATOM 225 N GLY A 16 -7.180 -3.484 -0.865 1.00 0.00 N ATOM 226 CA GLY A 16 -7.316 -4.920 -0.725 1.00 0.00 C ATOM 227 C GLY A 16 -8.616 -5.282 -0.005 1.00 0.00 C ATOM 228 O GLY A 16 -9.060 -6.422 -0.125 1.00 0.00 O ATOM 0 H GLY A 16 -6.762 -3.043 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.299 -5.388 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.466 -5.317 -0.169 1.00 0.00 H new ATOM 232 N MET A 17 -9.232 -4.344 0.738 1.00 0.00 N ATOM 233 CA MET A 17 -10.434 -4.596 1.529 1.00 0.00 C ATOM 234 C MET A 17 -11.147 -3.296 1.921 1.00 0.00 C ATOM 235 O MET A 17 -11.341 -2.999 3.101 1.00 0.00 O ATOM 236 CB MET A 17 -10.112 -5.474 2.747 1.00 0.00 C ATOM 237 CG MET A 17 -8.944 -4.976 3.610 1.00 0.00 C ATOM 238 SD MET A 17 -8.597 -6.024 5.047 1.00 0.00 S ATOM 239 CE MET A 17 -7.122 -5.178 5.668 1.00 0.00 C ATOM 0 H MET A 17 -8.899 -3.382 0.802 1.00 0.00 H new ATOM 0 HA MET A 17 -11.134 -5.149 0.903 1.00 0.00 H new ATOM 0 HB2 MET A 17 -11.002 -5.545 3.372 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.885 -6.482 2.400 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.048 -4.915 2.992 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.164 -3.965 3.954 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.760 -5.686 6.562 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.346 -5.192 4.903 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.371 -4.146 5.914 1.00 0.00 H new ATOM 249 N ILE A 18 -11.576 -2.533 0.914 1.00 0.00 N ATOM 250 CA ILE A 18 -12.636 -1.546 1.124 1.00 0.00 C ATOM 251 C ILE A 18 -13.916 -2.354 1.328 1.00 0.00 C ATOM 252 O ILE A 18 -14.446 -2.385 2.438 1.00 0.00 O ATOM 253 CB ILE A 18 -12.747 -0.494 -0.007 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.493 0.409 0.018 1.00 0.00 C ATOM 255 CG2 ILE A 18 -14.042 0.332 0.180 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.567 1.632 -0.907 1.00 0.00 C ATOM 0 H ILE A 18 -11.214 -2.577 -0.038 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.418 -0.929 1.996 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.799 -0.985 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.329 0.752 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.625 -0.189 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -14.120 1.072 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.906 -0.332 0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -14.014 0.839 1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.645 2.207 -0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.697 1.301 -1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.412 2.257 -0.617 1.00 0.00 H new ATOM 268 N ASP A 19 -14.393 -3.036 0.280 1.00 0.00 N ATOM 269 CA ASP A 19 -15.490 -3.979 0.439 1.00 0.00 C ATOM 270 C ASP A 19 -15.055 -5.090 1.397 1.00 0.00 C ATOM 271 O ASP A 19 -13.883 -5.473 1.446 1.00 0.00 O ATOM 272 CB ASP A 19 -15.950 -4.543 -0.911 1.00 0.00 C ATOM 273 CG ASP A 19 -17.175 -5.455 -0.754 1.00 0.00 C ATOM 274 OD1 ASP A 19 -17.951 -5.227 0.205 1.00 0.00 O ATOM 275 OD2 ASP A 19 -17.316 -6.369 -1.594 1.00 0.00 O ATOM 0 H ASP A 19 -14.038 -2.950 -0.672 1.00 0.00 H new ATOM 0 HA ASP A 19 -16.350 -3.460 0.862 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -16.191 -3.722 -1.586 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -15.135 -5.103 -1.369 1.00 0.00 H new ATOM 280 N GLY A 20 -15.998 -5.553 2.213 1.00 0.00 N ATOM 281 CA GLY A 20 -15.795 -6.538 3.267 1.00 0.00 C ATOM 282 C GLY A 20 -15.027 -6.004 4.483 1.00 0.00 C ATOM 283 O GLY A 20 -15.079 -6.635 5.536 1.00 0.00 O ATOM 0 H GLY A 20 -16.966 -5.237 2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.766 -6.907 3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.254 -7.390 2.854 1.00 0.00 H new TER 287 GLY A 20