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+ -131:sc= 0.119 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.244 X(o=0.24,f=-0.04) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.721 -6.434 -0.384 1.00 1.00 N ATOM 2 CA GLY A 1 -12.167 -6.987 0.865 1.00 1.00 C ATOM 3 C GLY A 1 -10.796 -6.388 1.142 1.00 1.00 C ATOM 4 O GLY A 1 -10.471 -5.347 0.578 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.697 -6.114 -0.219 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.141 -5.629 -0.695 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.717 -7.168 -1.121 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.840 -6.774 1.696 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.089 -8.072 0.788 1.00 1.00 H new ATOM 8 N LEU A 2 -9.993 -7.065 1.971 1.00 1.00 N ATOM 9 CA LEU A 2 -8.668 -6.637 2.433 1.00 1.00 C ATOM 10 C LEU A 2 -7.776 -6.117 1.323 1.00 1.00 C ATOM 11 O LEU A 2 -7.105 -5.110 1.495 1.00 1.00 O ATOM 12 CB LEU A 2 -7.974 -7.812 3.120 1.00 1.00 C ATOM 13 CG LEU A 2 -6.771 -7.388 3.989 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.153 -6.473 5.161 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.117 -8.651 4.545 1.00 1.00 C ATOM 0 H LEU A 2 -10.263 -7.970 2.356 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.829 -5.808 3.123 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.697 -8.337 3.744 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.635 -8.518 2.362 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.094 -6.818 3.352 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.258 -6.215 5.728 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.614 -5.563 4.777 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.858 -6.990 5.812 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.263 -8.376 5.164 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.840 -9.200 5.148 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.781 -9.280 3.721 1.00 1.00 H new ATOM 26 N PHE A 3 -7.769 -6.819 0.195 1.00 1.00 N ATOM 27 CA PHE A 3 -6.978 -6.456 -0.981 1.00 1.00 C ATOM 28 C PHE A 3 -7.218 -5.009 -1.432 1.00 1.00 C ATOM 29 O PHE A 3 -6.307 -4.312 -1.868 1.00 1.00 O ATOM 30 CB PHE A 3 -7.299 -7.438 -2.110 1.00 1.00 C ATOM 31 CG PHE A 3 -6.176 -7.583 -3.118 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.154 -8.528 -2.897 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.132 -6.762 -4.260 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.097 -8.654 -3.816 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.075 -6.890 -5.179 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.059 -7.835 -4.958 1.00 1.00 C ATOM 0 H PHE A 3 -8.319 -7.668 0.068 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.923 -6.518 -0.716 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.520 -8.415 -1.680 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.200 -7.106 -2.626 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.183 -9.157 -2.020 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.910 -6.033 -4.431 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.315 -9.379 -3.645 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.044 -6.261 -6.056 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.249 -7.932 -5.665 1.00 1.00 H new ATOM 45 N GLY A 4 -8.453 -4.545 -1.261 1.00 1.00 N ATOM 46 CA GLY A 4 -8.842 -3.158 -1.486 1.00 1.00 C ATOM 47 C GLY A 4 -8.218 -2.214 -0.455 1.00 1.00 C ATOM 48 O GLY A 4 -7.831 -1.103 -0.806 1.00 1.00 O ATOM 0 H GLY A 4 -9.226 -5.136 -0.956 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.538 -2.854 -2.487 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.928 -3.074 -1.444 1.00 1.00 H new ATOM 52 N ALA A 5 -8.066 -2.649 0.801 1.00 1.00 N ATOM 53 CA ALA A 5 -7.361 -1.867 1.807 1.00 1.00 C ATOM 54 C ALA A 5 -5.857 -1.820 1.539 1.00 1.00 C ATOM 55 O ALA A 5 -5.246 -0.786 1.798 1.00 1.00 O ATOM 56 CB ALA A 5 -7.670 -2.396 3.214 1.00 1.00 C ATOM 0 H ALA A 5 -8.425 -3.542 1.140 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.721 -0.840 1.746 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.135 -1.800 3.953 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.742 -2.328 3.401 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.353 -3.436 3.289 1.00 1.00 H new ATOM 62 N ILE A 6 -5.258 -2.868 0.953 1.00 1.00 N ATOM 63 CA ILE A 6 -3.903 -2.785 0.431 1.00 1.00 C ATOM 64 C ILE A 6 -3.834 -1.699 -0.648 1.00 1.00 C ATOM 65 O ILE A 6 -2.899 -0.908 -0.621 1.00 1.00 O ATOM 66 CB ILE A 6 -3.415 -4.157 -0.078 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.672 -5.227 1.003 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.927 -4.084 -0.473 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.112 -6.613 0.699 1.00 1.00 C ATOM 0 H ILE A 6 -5.699 -3.780 0.833 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.224 -2.502 1.235 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.972 -4.438 -0.972 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.244 -4.879 1.943 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.748 -5.314 1.155 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.597 -5.060 -0.830 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.796 -3.345 -1.263 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.334 -3.796 0.395 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.347 -7.289 1.521 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.558 -6.992 -0.221 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.030 -6.550 0.579 1.00 1.00 H new ATOM 80 N ALA A 7 -4.820 -1.600 -1.551 1.00 1.00 N ATOM 81 CA ALA A 7 -4.827 -0.545 -2.570 1.00 1.00 C ATOM 82 C ALA A 7 -5.009 0.836 -1.922 1.00 1.00 C ATOM 83 O ALA A 7 -4.441 1.812 -2.402 1.00 1.00 O ATOM 84 CB ALA A 7 -5.910 -0.824 -3.617 1.00 1.00 C ATOM 0 H ALA A 7 -5.618 -2.234 -1.595 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.863 -0.542 -3.079 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.904 -0.033 -4.367 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.713 -1.782 -4.098 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.886 -0.856 -3.132 1.00 1.00 H new ATOM 90 N GLY A 8 -5.728 0.907 -0.796 1.00 1.00 N ATOM 91 CA GLY A 8 -5.712 2.053 0.102 1.00 1.00 C ATOM 92 C GLY A 8 -4.289 2.369 0.565 1.00 1.00 C ATOM 93 O GLY A 8 -3.816 3.481 0.350 1.00 1.00 O ATOM 0 H GLY A 8 -6.344 0.156 -0.484 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.135 2.921 -0.404 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.343 1.850 0.967 1.00 1.00 H new ATOM 97 N PHE A 9 -3.585 1.401 1.165 1.00 1.00 N ATOM 98 CA PHE A 9 -2.221 1.569 1.665 1.00 1.00 C ATOM 99 C PHE A 9 -1.243 1.999 0.563 1.00 1.00 C ATOM 100 O PHE A 9 -0.404 2.869 0.800 1.00 1.00 O ATOM 101 CB PHE A 9 -1.765 0.271 2.340 1.00 1.00 C ATOM 102 CG PHE A 9 -0.277 0.224 2.602 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.275 1.022 3.619 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.562 -0.553 1.781 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.660 1.008 3.850 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.947 -0.567 2.012 1.00 1.00 C ATOM 107 CZ PHE A 9 2.495 0.213 3.048 1.00 1.00 C ATOM 0 H PHE A 9 -3.957 0.464 1.318 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.223 2.376 2.398 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.297 0.154 3.284 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.043 -0.575 1.711 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.367 1.646 4.223 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.142 -1.137 0.976 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.082 1.607 4.643 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.591 -1.176 1.395 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.560 0.200 3.226 1.00 1.00 H new ATOM 116 N ILE A 10 -1.379 1.447 -0.646 1.00 1.00 N ATOM 117 CA ILE A 10 -0.687 1.875 -1.856 1.00 1.00 C ATOM 118 C ILE A 10 -0.818 3.395 -2.118 1.00 1.00 C ATOM 119 O ILE A 10 0.087 3.974 -2.713 1.00 1.00 O ATOM 120 CB ILE A 10 -1.118 0.937 -3.011 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.469 -0.456 -2.784 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.820 1.515 -4.394 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.198 -1.329 -4.016 1.00 1.00 C ATOM 0 H ILE A 10 -2.002 0.656 -0.811 1.00 1.00 H new ATOM 0 HA ILE A 10 0.392 1.768 -1.746 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.203 0.831 -2.995 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.478 -0.304 -2.267 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.113 -1.020 -2.109 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.145 0.811 -5.160 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.354 2.457 -4.517 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.251 1.689 -4.492 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.256 -2.269 -3.703 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.137 -1.533 -4.531 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.480 -0.806 -4.691 1.00 1.00 H new ATOM 134 N GLU A 11 -1.854 4.070 -1.605 1.00 1.00 N ATOM 135 CA GLU A 11 -2.006 5.526 -1.663 1.00 1.00 C ATOM 136 C GLU A 11 -1.836 6.182 -0.277 1.00 1.00 C ATOM 137 O GLU A 11 -1.984 7.398 -0.133 1.00 1.00 O ATOM 138 CB GLU A 11 -3.388 5.860 -2.245 1.00 1.00 C ATOM 139 CG GLU A 11 -3.619 5.326 -3.669 1.00 1.00 C ATOM 140 CD GLU A 11 -2.595 5.806 -4.709 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.100 6.947 -4.561 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.345 5.033 -5.661 1.00 1.00 O ATOM 0 H GLU A 11 -2.627 3.607 -1.127 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.221 5.928 -2.303 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.155 5.452 -1.587 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.516 6.942 -2.250 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.604 4.236 -3.641 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.615 5.623 -3.996 1.00 1.00 H new ATOM 147 N ASN A 12 -1.577 5.403 0.781 1.00 1.00 N ATOM 148 CA ASN A 12 -1.687 5.810 2.180 1.00 1.00 C ATOM 149 C ASN A 12 -0.585 5.108 2.985 1.00 1.00 C ATOM 150 O ASN A 12 -0.859 4.264 3.839 1.00 1.00 O ATOM 151 CB ASN A 12 -3.080 5.503 2.791 1.00 1.00 C ATOM 152 CG ASN A 12 -4.331 6.090 2.131 1.00 1.00 C ATOM 153 OD1 ASN A 12 -5.419 5.549 2.296 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.248 7.189 1.395 1.00 1.00 N ATOM 0 H ASN A 12 -1.273 4.435 0.677 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.566 6.892 2.225 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.198 4.420 2.812 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.066 5.842 3.827 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.087 7.582 0.968 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.345 7.642 1.255 1.00 1.00 H new ATOM 160 N GLY A 13 0.675 5.462 2.711 1.00 1.00 N ATOM 161 CA GLY A 13 1.834 4.997 3.477 1.00 1.00 C ATOM 162 C GLY A 13 2.711 3.983 2.741 1.00 1.00 C ATOM 163 O GLY A 13 3.709 3.539 3.313 1.00 1.00 O ATOM 0 H GLY A 13 0.920 6.086 1.943 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.445 5.858 3.748 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.484 4.549 4.407 1.00 1.00 H new ATOM 167 N TRP A 14 2.372 3.656 1.484 1.00 1.00 N ATOM 168 CA TRP A 14 3.064 2.718 0.595 1.00 1.00 C ATOM 169 C TRP A 14 4.577 2.766 0.717 1.00 1.00 C ATOM 170 O TRP A 14 5.223 1.723 0.752 1.00 1.00 O ATOM 171 CB TRP A 14 2.697 3.064 -0.850 1.00 1.00 C ATOM 172 CG TRP A 14 3.187 2.150 -1.939 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.739 0.923 -1.789 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.232 2.417 -3.372 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.063 0.396 -3.022 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.779 1.281 -4.039 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.908 3.532 -4.167 1.00 1.00 C ATOM 178 CZ2 TRP A 14 3.959 1.243 -5.430 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.066 3.503 -5.566 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.586 2.359 -6.198 1.00 1.00 C ATOM 0 H TRP A 14 1.554 4.068 1.035 1.00 1.00 H new ATOM 0 HA TRP A 14 2.746 1.716 0.882 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.610 3.111 -0.917 1.00 1.00 H new ATOM 0 HB3 TRP A 14 3.073 4.065 -1.060 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.902 0.429 -0.843 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.462 -0.532 -3.163 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.531 4.427 -3.695 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.379 0.368 -5.904 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.787 4.363 -6.156 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.698 2.338 -7.272 1.00 1.00 H new ATOM 190 N GLU A 15 5.123 3.979 0.773 1.00 1.00 N ATOM 191 CA GLU A 15 6.547 4.268 0.768 1.00 1.00 C ATOM 192 C GLU A 15 7.314 3.398 1.779 1.00 1.00 C ATOM 193 O GLU A 15 8.382 2.875 1.454 1.00 1.00 O ATOM 194 CB GLU A 15 6.703 5.764 1.044 1.00 1.00 C ATOM 195 CG GLU A 15 8.158 6.247 1.009 1.00 1.00 C ATOM 196 CD GLU A 15 8.224 7.762 1.208 1.00 1.00 C ATOM 197 OE1 GLU A 15 8.127 8.191 2.379 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.348 8.472 0.185 1.00 1.00 O ATOM 0 H GLU A 15 4.554 4.824 0.825 1.00 1.00 H new ATOM 0 HA GLU A 15 6.984 4.022 -0.200 1.00 1.00 H new ATOM 0 HB2 GLU A 15 6.126 6.323 0.307 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.277 5.991 2.021 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.732 5.746 1.788 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.614 5.979 0.056 1.00 1.00 H new ATOM 203 N GLY A 16 6.733 3.149 2.962 1.00 1.00 N ATOM 204 CA GLY A 16 7.350 2.314 3.989 1.00 1.00 C ATOM 205 C GLY A 16 7.540 0.854 3.559 1.00 1.00 C ATOM 206 O GLY A 16 8.395 0.172 4.115 1.00 1.00 O ATOM 0 H GLY A 16 5.822 3.523 3.228 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.320 2.735 4.254 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.734 2.342 4.888 1.00 1.00 H new ATOM 210 N MET A 17 6.776 0.375 2.570 1.00 1.00 N ATOM 211 CA MET A 17 6.920 -0.933 1.930 1.00 1.00 C ATOM 212 C MET A 17 7.606 -0.859 0.562 1.00 1.00 C ATOM 213 O MET A 17 7.965 -1.903 0.019 1.00 1.00 O ATOM 214 CB MET A 17 5.541 -1.598 1.815 1.00 1.00 C ATOM 215 CG MET A 17 5.077 -2.176 3.158 1.00 1.00 C ATOM 216 SD MET A 17 6.068 -3.575 3.752 1.00 1.00 S ATOM 217 CE MET A 17 5.248 -3.880 5.336 1.00 1.00 C ATOM 0 H MET A 17 6.005 0.916 2.178 1.00 1.00 H new ATOM 0 HA MET A 17 7.572 -1.538 2.560 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.813 -0.868 1.462 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.581 -2.393 1.071 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.100 -1.385 3.908 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.039 -2.495 3.064 1.00 1.00 H new ATOM 0 HE1 MET A 17 5.732 -4.715 5.842 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.318 -2.989 5.960 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.199 -4.120 5.162 1.00 1.00 H new ATOM 225 N ILE A 18 7.825 0.339 0.005 1.00 1.00 N ATOM 226 CA ILE A 18 8.774 0.528 -1.084 1.00 1.00 C ATOM 227 C ILE A 18 10.172 0.312 -0.491 1.00 1.00 C ATOM 228 O ILE A 18 10.960 -0.453 -1.045 1.00 1.00 O ATOM 229 CB ILE A 18 8.596 1.899 -1.761 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.163 1.982 -2.330 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.634 2.055 -2.882 1.00 1.00 C ATOM 232 CD1 ILE A 18 6.904 3.244 -3.142 1.00 1.00 C ATOM 0 H ILE A 18 7.351 1.193 0.298 1.00 1.00 H new ATOM 0 HA ILE A 18 8.607 -0.189 -1.887 1.00 1.00 H new ATOM 0 HB ILE A 18 8.745 2.703 -1.041 1.00 1.00 H new ATOM 0 HG12 ILE A 18 6.979 1.111 -2.959 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.450 1.937 -1.506 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.508 3.026 -3.362 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.637 1.985 -2.461 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.494 1.265 -3.620 1.00 1.00 H new ATOM 0 HD11 ILE A 18 5.878 3.235 -3.511 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.056 4.120 -2.511 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.593 3.281 -3.986 1.00 1.00 H new ATOM 243 N ASP A 19 10.447 0.958 0.650 1.00 1.00 N ATOM 244 CA ASP A 19 11.625 0.719 1.480 1.00 1.00 C ATOM 245 C ASP A 19 11.606 -0.709 2.040 1.00 1.00 C ATOM 246 O ASP A 19 12.490 -1.507 1.727 1.00 1.00 O ATOM 247 CB ASP A 19 11.674 1.766 2.601 1.00 1.00 C ATOM 248 CG ASP A 19 12.781 1.451 3.606 1.00 1.00 C ATOM 249 OD1 ASP A 19 12.478 0.712 4.569 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.914 1.930 3.387 1.00 1.00 O ATOM 0 H ASP A 19 9.835 1.681 1.028 1.00 1.00 H new ATOM 0 HA ASP A 19 12.527 0.816 0.876 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.840 2.754 2.172 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.713 1.798 3.114 1.00 1.00 H new ATOM 254 N GLY A 20 10.598 -1.043 2.858 1.00 1.00 N ATOM 255 CA GLY A 20 10.382 -2.364 3.435 1.00 1.00 C ATOM 256 C GLY A 20 11.541 -2.889 4.288 1.00 1.00 C ATOM 257 O GLY A 20 11.648 -4.105 4.452 1.00 1.00 O ATOM 0 H GLY A 20 9.887 -0.369 3.143 1.00 1.00 H new ATOM 0 HA2 GLY A 20 9.482 -2.334 4.049 1.00 1.00 H new ATOM 0 HA3 GLY A 20 10.194 -3.072 2.627 1.00 1.00 H new TER 261 GLY A 20