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= 0.15 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.993 K(o=0.99,f=-0.074) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.690 -6.098 -0.443 1.00 1.00 N ATOM 2 CA GLY A 1 -12.168 -6.791 0.748 1.00 1.00 C ATOM 3 C GLY A 1 -10.786 -6.261 1.094 1.00 1.00 C ATOM 4 O GLY A 1 -10.430 -5.178 0.639 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.639 -5.724 -0.239 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.055 -5.313 -0.694 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.745 -6.767 -1.238 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.844 -6.644 1.590 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.119 -7.864 0.562 1.00 1.00 H new ATOM 8 N LEU A 2 -10.005 -7.034 1.858 1.00 1.00 N ATOM 9 CA LEU A 2 -8.673 -6.671 2.352 1.00 1.00 C ATOM 10 C LEU A 2 -7.762 -6.118 1.276 1.00 1.00 C ATOM 11 O LEU A 2 -7.076 -5.132 1.500 1.00 1.00 O ATOM 12 CB LEU A 2 -8.015 -7.905 2.969 1.00 1.00 C ATOM 13 CG LEU A 2 -6.800 -7.565 3.859 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.155 -6.704 5.080 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.187 -8.877 4.344 1.00 1.00 C ATOM 0 H LEU A 2 -10.295 -7.964 2.160 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.815 -5.881 3.089 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.753 -8.444 3.563 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.697 -8.576 2.171 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.106 -6.981 3.255 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.253 -6.504 5.659 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.588 -5.761 4.747 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.876 -7.235 5.702 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.325 -8.664 4.976 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.928 -9.435 4.917 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.870 -9.470 3.486 1.00 1.00 H new ATOM 26 N PHE A 3 -7.766 -6.760 0.111 1.00 1.00 N ATOM 27 CA PHE A 3 -6.947 -6.343 -1.028 1.00 1.00 C ATOM 28 C PHE A 3 -7.195 -4.878 -1.411 1.00 1.00 C ATOM 29 O PHE A 3 -6.281 -4.151 -1.788 1.00 1.00 O ATOM 30 CB PHE A 3 -7.233 -7.263 -2.215 1.00 1.00 C ATOM 31 CG PHE A 3 -6.088 -7.327 -3.209 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.982 -6.369 -4.236 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.099 -8.323 -3.082 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.898 -6.408 -5.131 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.017 -8.363 -3.978 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.915 -7.405 -5.003 1.00 1.00 C ATOM 0 H PHE A 3 -8.337 -7.585 -0.072 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.898 -6.422 -0.742 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.443 -8.267 -1.846 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.131 -6.917 -2.727 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.736 -5.602 -4.336 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.173 -9.058 -2.294 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -4.821 -5.672 -5.917 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.263 -9.130 -3.879 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.083 -7.435 -5.691 1.00 1.00 H new ATOM 45 N GLY A 4 -8.439 -4.439 -1.245 1.00 1.00 N ATOM 46 CA GLY A 4 -8.851 -3.053 -1.418 1.00 1.00 C ATOM 47 C GLY A 4 -8.270 -2.141 -0.336 1.00 1.00 C ATOM 48 O GLY A 4 -7.981 -0.982 -0.619 1.00 1.00 O ATOM 0 H GLY A 4 -9.207 -5.055 -0.979 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.532 -2.700 -2.399 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.939 -2.993 -1.396 1.00 1.00 H new ATOM 52 N ALA A 5 -8.047 -2.643 0.885 1.00 1.00 N ATOM 53 CA ALA A 5 -7.348 -1.889 1.916 1.00 1.00 C ATOM 54 C ALA A 5 -5.844 -1.832 1.652 1.00 1.00 C ATOM 55 O ALA A 5 -5.244 -0.781 1.867 1.00 1.00 O ATOM 56 CB ALA A 5 -7.663 -2.463 3.304 1.00 1.00 C ATOM 0 H ALA A 5 -8.345 -3.574 1.177 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.708 -0.860 1.888 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.133 -1.889 4.064 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.736 -2.404 3.487 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.344 -3.504 3.348 1.00 1.00 H new ATOM 62 N ILE A 6 -5.234 -2.899 1.119 1.00 1.00 N ATOM 63 CA ILE A 6 -3.879 -2.828 0.594 1.00 1.00 C ATOM 64 C ILE A 6 -3.813 -1.789 -0.531 1.00 1.00 C ATOM 65 O ILE A 6 -2.861 -1.018 -0.564 1.00 1.00 O ATOM 66 CB ILE A 6 -3.385 -4.224 0.152 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.632 -5.233 1.294 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.897 -4.164 -0.246 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.060 -6.631 1.074 1.00 1.00 C ATOM 0 H ILE A 6 -5.665 -3.820 1.043 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.200 -2.500 1.381 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.940 -4.554 -0.726 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.207 -4.827 2.212 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.707 -5.320 1.451 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.563 -5.154 -0.555 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.769 -3.464 -1.072 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.305 -3.831 0.607 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.290 -7.258 1.935 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.502 -7.068 0.178 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -1.979 -6.567 0.951 1.00 1.00 H new ATOM 80 N ALA A 7 -4.827 -1.698 -1.402 1.00 1.00 N ATOM 81 CA ALA A 7 -4.862 -0.660 -2.433 1.00 1.00 C ATOM 82 C ALA A 7 -4.982 0.717 -1.770 1.00 1.00 C ATOM 83 O ALA A 7 -4.270 1.642 -2.150 1.00 1.00 O ATOM 84 CB ALA A 7 -6.000 -0.918 -3.426 1.00 1.00 C ATOM 0 H ALA A 7 -5.629 -2.329 -1.411 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.933 -0.684 -3.003 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.007 -0.134 -4.183 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.852 -1.885 -3.906 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.952 -0.919 -2.896 1.00 1.00 H new ATOM 90 N GLY A 8 -5.810 0.839 -0.727 1.00 1.00 N ATOM 91 CA GLY A 8 -5.855 2.005 0.144 1.00 1.00 C ATOM 92 C GLY A 8 -4.472 2.396 0.673 1.00 1.00 C ATOM 93 O GLY A 8 -4.139 3.579 0.652 1.00 1.00 O ATOM 0 H GLY A 8 -6.477 0.114 -0.465 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.283 2.846 -0.402 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.518 1.801 0.985 1.00 1.00 H new ATOM 97 N PHE A 9 -3.655 1.432 1.117 1.00 1.00 N ATOM 98 CA PHE A 9 -2.278 1.674 1.541 1.00 1.00 C ATOM 99 C PHE A 9 -1.415 2.126 0.357 1.00 1.00 C ATOM 100 O PHE A 9 -0.785 3.180 0.452 1.00 1.00 O ATOM 101 CB PHE A 9 -1.734 0.427 2.252 1.00 1.00 C ATOM 102 CG PHE A 9 -0.229 0.387 2.412 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.395 1.099 3.452 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.547 -0.373 1.515 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.793 1.039 3.600 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.943 -0.426 1.663 1.00 1.00 C ATOM 107 CZ PHE A 9 2.567 0.282 2.705 1.00 1.00 C ATOM 0 H PHE A 9 -3.938 0.455 1.191 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.248 2.493 2.259 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.191 0.362 3.239 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.049 -0.456 1.696 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.197 1.690 4.135 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.068 -0.915 0.713 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.273 1.577 4.404 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.537 -1.011 0.976 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.640 0.244 2.817 1.00 1.00 H new ATOM 116 N ILE A 10 -1.417 1.397 -0.765 1.00 1.00 N ATOM 117 CA ILE A 10 -0.798 1.789 -2.032 1.00 1.00 C ATOM 118 C ILE A 10 -1.163 3.232 -2.447 1.00 1.00 C ATOM 119 O ILE A 10 -0.337 3.922 -3.041 1.00 1.00 O ATOM 120 CB ILE A 10 -1.125 0.702 -3.081 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.353 -0.573 -2.660 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.845 1.135 -4.527 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.200 -1.655 -3.727 1.00 1.00 C ATOM 0 H ILE A 10 -1.868 0.483 -0.815 1.00 1.00 H new ATOM 0 HA ILE A 10 0.286 1.835 -1.930 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.197 0.507 -3.091 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.642 -0.276 -2.328 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.859 -1.011 -1.799 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.098 0.321 -5.206 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.449 2.010 -4.768 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.211 1.382 -4.635 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.357 -2.496 -3.315 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.186 -1.994 -4.046 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.338 -1.248 -4.583 1.00 1.00 H new ATOM 134 N GLU A 11 -2.351 3.720 -2.084 1.00 1.00 N ATOM 135 CA GLU A 11 -2.807 5.073 -2.383 1.00 1.00 C ATOM 136 C GLU A 11 -2.470 6.098 -1.277 1.00 1.00 C ATOM 137 O GLU A 11 -2.687 7.285 -1.512 1.00 1.00 O ATOM 138 CB GLU A 11 -4.327 5.026 -2.630 1.00 1.00 C ATOM 139 CG GLU A 11 -4.711 4.351 -3.957 1.00 1.00 C ATOM 140 CD GLU A 11 -4.509 5.274 -5.160 1.00 1.00 C ATOM 141 OE1 GLU A 11 -3.367 5.314 -5.669 1.00 1.00 O ATOM 142 OE2 GLU A 11 -5.503 5.922 -5.561 1.00 1.00 O ATOM 0 H GLU A 11 -3.035 3.171 -1.563 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.275 5.417 -3.270 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.804 4.492 -1.808 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.720 6.043 -2.621 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -4.113 3.450 -4.090 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.754 4.038 -3.914 1.00 1.00 H new ATOM 147 N ASN A 12 -1.984 5.705 -0.080 1.00 1.00 N ATOM 148 CA ASN A 12 -1.948 6.639 1.071 1.00 1.00 C ATOM 149 C ASN A 12 -0.762 6.487 2.026 1.00 1.00 C ATOM 150 O ASN A 12 -0.498 7.384 2.824 1.00 1.00 O ATOM 151 CB ASN A 12 -3.239 6.541 1.913 1.00 1.00 C ATOM 152 CG ASN A 12 -4.495 7.021 1.195 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.862 8.187 1.273 1.00 1.00 O ATOM 154 ND2 ASN A 12 -5.197 6.122 0.522 1.00 1.00 N ATOM 0 H ASN A 12 -1.619 4.773 0.115 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.844 7.611 0.589 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.382 5.504 2.217 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.110 7.125 2.824 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -6.062 6.395 0.056 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.873 5.156 0.470 1.00 1.00 H new ATOM 160 N GLY A 13 -0.053 5.369 1.956 1.00 1.00 N ATOM 161 CA GLY A 13 1.042 5.004 2.852 1.00 1.00 C ATOM 162 C GLY A 13 2.104 4.125 2.190 1.00 1.00 C ATOM 163 O GLY A 13 3.059 3.737 2.865 1.00 1.00 O ATOM 0 H GLY A 13 -0.230 4.660 1.244 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.515 5.913 3.225 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.634 4.479 3.716 1.00 1.00 H new ATOM 167 N TRP A 14 1.947 3.837 0.888 1.00 1.00 N ATOM 168 CA TRP A 14 2.759 2.926 0.075 1.00 1.00 C ATOM 169 C TRP A 14 4.246 3.002 0.373 1.00 1.00 C ATOM 170 O TRP A 14 4.922 1.976 0.404 1.00 1.00 O ATOM 171 CB TRP A 14 2.570 3.300 -1.397 1.00 1.00 C ATOM 172 CG TRP A 14 3.162 2.407 -2.455 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.779 1.214 -2.293 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.269 2.699 -3.878 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.206 0.730 -3.513 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.932 1.619 -4.528 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.932 3.815 -4.664 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.215 1.631 -5.902 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.187 3.833 -6.050 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.821 2.740 -6.670 1.00 1.00 C ATOM 0 H TRP A 14 1.199 4.264 0.342 1.00 1.00 H new ATOM 0 HA TRP A 14 2.425 1.915 0.308 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.499 3.369 -1.585 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.983 4.299 -1.539 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.917 0.713 -1.346 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.666 -0.171 -3.646 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.470 4.673 -4.198 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.728 0.800 -6.363 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.895 4.690 -6.639 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.004 2.754 -7.734 1.00 1.00 H new ATOM 190 N GLU A 15 4.748 4.223 0.561 1.00 1.00 N ATOM 191 CA GLU A 15 6.162 4.535 0.635 1.00 1.00 C ATOM 192 C GLU A 15 6.900 3.654 1.660 1.00 1.00 C ATOM 193 O GLU A 15 8.045 3.275 1.417 1.00 1.00 O ATOM 194 CB GLU A 15 6.301 6.030 0.938 1.00 1.00 C ATOM 195 CG GLU A 15 7.753 6.518 0.874 1.00 1.00 C ATOM 196 CD GLU A 15 7.823 8.040 1.017 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.701 8.515 2.169 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.980 8.709 -0.028 1.00 1.00 O ATOM 0 H GLU A 15 4.154 5.045 0.669 1.00 1.00 H new ATOM 0 HA GLU A 15 6.638 4.313 -0.320 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.700 6.597 0.227 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.898 6.234 1.930 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.335 6.047 1.666 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.201 6.216 -0.073 1.00 1.00 H new ATOM 203 N GLY A 16 6.229 3.230 2.743 1.00 1.00 N ATOM 204 CA GLY A 16 6.801 2.339 3.754 1.00 1.00 C ATOM 205 C GLY A 16 7.017 0.890 3.290 1.00 1.00 C ATOM 206 O GLY A 16 7.590 0.108 4.043 1.00 1.00 O ATOM 0 H GLY A 16 5.265 3.501 2.939 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.758 2.748 4.078 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.145 2.333 4.625 1.00 1.00 H new ATOM 210 N MET A 17 6.524 0.512 2.102 1.00 1.00 N ATOM 211 CA MET A 17 6.893 -0.695 1.357 1.00 1.00 C ATOM 212 C MET A 17 7.851 -0.409 0.191 1.00 1.00 C ATOM 213 O MET A 17 8.380 -1.349 -0.407 1.00 1.00 O ATOM 214 CB MET A 17 5.617 -1.385 0.837 1.00 1.00 C ATOM 215 CG MET A 17 5.367 -2.729 1.525 1.00 1.00 C ATOM 216 SD MET A 17 6.545 -4.027 1.058 1.00 1.00 S ATOM 217 CE MET A 17 5.893 -5.417 2.017 1.00 1.00 C ATOM 0 H MET A 17 5.823 1.068 1.613 1.00 1.00 H new ATOM 0 HA MET A 17 7.426 -1.352 2.044 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.760 -0.731 0.999 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.702 -1.539 -0.239 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.409 -2.586 2.605 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.358 -3.065 1.287 1.00 1.00 H new ATOM 0 HE1 MET A 17 6.508 -6.300 1.842 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.911 -5.167 3.078 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.868 -5.622 1.710 1.00 1.00 H new ATOM 225 N ILE A 18 8.039 0.861 -0.183 1.00 1.00 N ATOM 226 CA ILE A 18 9.017 1.260 -1.178 1.00 1.00 C ATOM 227 C ILE A 18 10.369 1.273 -0.460 1.00 1.00 C ATOM 228 O ILE A 18 11.286 0.560 -0.866 1.00 1.00 O ATOM 229 CB ILE A 18 8.634 2.590 -1.842 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.214 2.469 -2.434 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.651 2.878 -2.953 1.00 1.00 C ATOM 232 CD1 ILE A 18 6.817 3.672 -3.280 1.00 1.00 C ATOM 0 H ILE A 18 7.508 1.641 0.205 1.00 1.00 H new ATOM 0 HA ILE A 18 9.064 0.564 -2.016 1.00 1.00 H new ATOM 0 HB ILE A 18 8.642 3.403 -1.116 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.156 1.568 -3.044 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.497 2.350 -1.622 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.400 3.820 -3.441 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.650 2.947 -2.523 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.627 2.072 -3.686 1.00 1.00 H new ATOM 0 HD11 ILE A 18 5.809 3.527 -3.668 1.00 1.00 H new ATOM 0 HD12 ILE A 18 6.844 4.573 -2.667 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.514 3.778 -4.111 1.00 1.00 H new ATOM 243 N ASP A 19 10.470 2.031 0.642 1.00 1.00 N ATOM 244 CA ASP A 19 11.502 1.789 1.643 1.00 1.00 C ATOM 245 C ASP A 19 11.222 0.436 2.309 1.00 1.00 C ATOM 246 O ASP A 19 10.101 -0.071 2.259 1.00 1.00 O ATOM 247 CB ASP A 19 11.546 2.928 2.675 1.00 1.00 C ATOM 248 CG ASP A 19 12.690 2.758 3.685 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.688 2.086 3.332 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.545 3.288 4.807 1.00 1.00 O ATOM 0 H ASP A 19 9.849 2.812 0.856 1.00 1.00 H new ATOM 0 HA ASP A 19 12.482 1.761 1.167 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.661 3.880 2.157 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.596 2.968 3.209 1.00 1.00 H new ATOM 254 N GLY A 20 12.254 -0.201 2.865 1.00 1.00 N ATOM 255 CA GLY A 20 12.211 -1.600 3.288 1.00 1.00 C ATOM 256 C GLY A 20 12.026 -2.592 2.127 1.00 1.00 C ATOM 257 O GLY A 20 12.023 -3.800 2.359 1.00 1.00 O ATOM 0 H GLY A 20 13.154 0.247 3.036 1.00 1.00 H new ATOM 0 HA2 GLY A 20 13.135 -1.839 3.815 1.00 1.00 H new ATOM 0 HA3 GLY A 20 11.395 -1.730 3.999 1.00 1.00 H new TER 261 GLY A 20