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 Set 1.1: A 12 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.035) USER MOD Set 1.2: A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.136 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.699 -6.425 -0.463 1.00 1.00 N ATOM 2 CA GLY A 1 -12.131 -7.061 0.738 1.00 1.00 C ATOM 3 C GLY A 1 -10.781 -6.445 1.065 1.00 1.00 C ATOM 4 O GLY A 1 -10.481 -5.360 0.573 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.715 -6.256 -0.319 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.219 -5.519 -0.636 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.565 -7.050 -1.283 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.810 -6.936 1.581 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.020 -8.133 0.574 1.00 1.00 H new ATOM 8 N LEU A 2 -9.960 -7.153 1.851 1.00 1.00 N ATOM 9 CA LEU A 2 -8.651 -6.708 2.334 1.00 1.00 C ATOM 10 C LEU A 2 -7.775 -6.126 1.246 1.00 1.00 C ATOM 11 O LEU A 2 -7.143 -5.102 1.458 1.00 1.00 O ATOM 12 CB LEU A 2 -7.922 -7.885 2.980 1.00 1.00 C ATOM 13 CG LEU A 2 -6.742 -7.448 3.874 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.179 -6.638 5.105 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.004 -8.698 4.343 1.00 1.00 C ATOM 0 H LEU A 2 -10.201 -8.088 2.180 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.838 -5.913 3.056 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.630 -8.460 3.578 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.552 -8.549 2.199 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.104 -6.798 3.276 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.301 -6.363 5.690 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.697 -5.735 4.781 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.849 -7.241 5.718 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.166 -8.409 4.977 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.686 -9.332 4.910 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.632 -9.247 3.478 1.00 1.00 H new ATOM 26 N PHE A 3 -7.743 -6.784 0.091 1.00 1.00 N ATOM 27 CA PHE A 3 -6.961 -6.339 -1.063 1.00 1.00 C ATOM 28 C PHE A 3 -7.234 -4.877 -1.437 1.00 1.00 C ATOM 29 O PHE A 3 -6.331 -4.134 -1.813 1.00 1.00 O ATOM 30 CB PHE A 3 -7.246 -7.258 -2.249 1.00 1.00 C ATOM 31 CG PHE A 3 -6.124 -7.275 -3.271 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.072 -8.203 -3.151 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.104 -6.331 -4.316 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.007 -8.187 -4.068 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.038 -6.313 -5.232 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.988 -7.241 -5.108 1.00 1.00 C ATOM 0 H PHE A 3 -8.262 -7.647 -0.074 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.907 -6.395 -0.791 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.413 -8.271 -1.884 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.168 -6.939 -2.735 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.083 -8.929 -2.352 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.910 -5.619 -4.414 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.203 -8.902 -3.974 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.025 -5.587 -6.031 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.168 -7.227 -5.811 1.00 1.00 H new ATOM 45 N GLY A 4 -8.484 -4.457 -1.269 1.00 1.00 N ATOM 46 CA GLY A 4 -8.909 -3.073 -1.438 1.00 1.00 C ATOM 47 C GLY A 4 -8.306 -2.151 -0.374 1.00 1.00 C ATOM 48 O GLY A 4 -7.970 -1.007 -0.675 1.00 1.00 O ATOM 0 H GLY A 4 -9.245 -5.083 -1.006 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.617 -2.723 -2.428 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.997 -3.020 -1.389 1.00 1.00 H new ATOM 52 N ALA A 5 -8.122 -2.635 0.859 1.00 1.00 N ATOM 53 CA ALA A 5 -7.430 -1.882 1.895 1.00 1.00 C ATOM 54 C ALA A 5 -5.923 -1.824 1.638 1.00 1.00 C ATOM 55 O ALA A 5 -5.325 -0.769 1.843 1.00 1.00 O ATOM 56 CB ALA A 5 -7.758 -2.462 3.276 1.00 1.00 C ATOM 0 H ALA A 5 -8.448 -3.554 1.159 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.785 -0.852 1.870 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.235 -1.891 4.044 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.833 -2.404 3.449 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.440 -3.504 3.318 1.00 1.00 H new ATOM 62 N ILE A 6 -5.309 -2.897 1.119 1.00 1.00 N ATOM 63 CA ILE A 6 -3.949 -2.838 0.605 1.00 1.00 C ATOM 64 C ILE A 6 -3.863 -1.790 -0.509 1.00 1.00 C ATOM 65 O ILE A 6 -2.903 -1.029 -0.516 1.00 1.00 O ATOM 66 CB ILE A 6 -3.465 -4.233 0.154 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.721 -5.250 1.288 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.975 -4.187 -0.239 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.159 -6.651 1.060 1.00 1.00 C ATOM 0 H ILE A 6 -5.743 -3.817 1.048 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.273 -2.527 1.402 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.022 -4.548 -0.728 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.295 -4.853 2.210 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.797 -5.331 1.443 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.651 -5.179 -0.554 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.837 -3.482 -1.059 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.382 -3.867 0.618 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.396 -7.282 1.917 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.602 -7.079 0.161 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.077 -6.594 0.940 1.00 1.00 H new ATOM 80 N ALA A 7 -4.864 -1.676 -1.394 1.00 1.00 N ATOM 81 CA ALA A 7 -4.865 -0.631 -2.419 1.00 1.00 C ATOM 82 C ALA A 7 -4.944 0.749 -1.753 1.00 1.00 C ATOM 83 O ALA A 7 -4.202 1.650 -2.131 1.00 1.00 O ATOM 84 CB ALA A 7 -5.997 -0.851 -3.428 1.00 1.00 C ATOM 0 H ALA A 7 -5.677 -2.292 -1.418 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.932 -0.681 -2.981 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.974 -0.061 -4.178 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.867 -1.817 -3.915 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.956 -0.832 -2.909 1.00 1.00 H new ATOM 90 N GLY A 8 -5.765 0.899 -0.708 1.00 1.00 N ATOM 91 CA GLY A 8 -5.759 2.080 0.150 1.00 1.00 C ATOM 92 C GLY A 8 -4.363 2.424 0.688 1.00 1.00 C ATOM 93 O GLY A 8 -4.022 3.603 0.747 1.00 1.00 O ATOM 0 H GLY A 8 -6.455 0.199 -0.436 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.146 2.931 -0.410 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.435 1.916 0.989 1.00 1.00 H new ATOM 97 N PHE A 9 -3.550 1.425 1.062 1.00 1.00 N ATOM 98 CA PHE A 9 -2.169 1.638 1.491 1.00 1.00 C ATOM 99 C PHE A 9 -1.244 1.988 0.327 1.00 1.00 C ATOM 100 O PHE A 9 -0.502 2.962 0.434 1.00 1.00 O ATOM 101 CB PHE A 9 -1.655 0.415 2.263 1.00 1.00 C ATOM 102 CG PHE A 9 -0.161 0.429 2.526 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.410 1.468 3.285 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.663 -0.582 1.994 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.787 1.465 3.562 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.039 -0.590 2.282 1.00 1.00 C ATOM 107 CZ PHE A 9 2.599 0.427 3.075 1.00 1.00 C ATOM 0 H PHE A 9 -3.837 0.446 1.074 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.164 2.500 2.158 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.180 0.354 3.216 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.906 -0.486 1.703 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.212 2.269 3.655 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.238 -1.350 1.365 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.222 2.260 4.149 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.667 -1.378 1.894 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.653 0.410 3.310 1.00 1.00 H new ATOM 116 N ILE A 10 -1.291 1.246 -0.783 1.00 1.00 N ATOM 117 CA ILE A 10 -0.631 1.585 -2.038 1.00 1.00 C ATOM 118 C ILE A 10 -0.837 3.077 -2.359 1.00 1.00 C ATOM 119 O ILE A 10 0.130 3.819 -2.535 1.00 1.00 O ATOM 120 CB ILE A 10 -1.113 0.589 -3.116 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.500 -0.798 -2.797 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.826 1.080 -4.536 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.409 -1.796 -3.954 1.00 1.00 C ATOM 0 H ILE A 10 -1.806 0.367 -0.830 1.00 1.00 H new ATOM 0 HA ILE A 10 0.452 1.475 -1.983 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.199 0.503 -3.086 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.504 -0.643 -2.403 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.088 -1.254 -2.001 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.184 0.343 -5.255 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.336 2.028 -4.703 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.248 1.218 -4.663 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.037 -2.725 -3.599 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.408 -1.998 -4.340 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.209 -1.377 -4.748 1.00 1.00 H new ATOM 134 N GLU A 11 -2.092 3.529 -2.333 1.00 1.00 N ATOM 135 CA GLU A 11 -2.503 4.889 -2.655 1.00 1.00 C ATOM 136 C GLU A 11 -2.203 5.868 -1.510 1.00 1.00 C ATOM 137 O GLU A 11 -2.457 7.063 -1.651 1.00 1.00 O ATOM 138 CB GLU A 11 -4.002 4.898 -3.002 1.00 1.00 C ATOM 139 CG GLU A 11 -4.339 4.130 -4.292 1.00 1.00 C ATOM 140 CD GLU A 11 -3.731 4.769 -5.543 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.587 4.390 -5.879 1.00 1.00 O ATOM 142 OE2 GLU A 11 -4.419 5.619 -6.148 1.00 1.00 O ATOM 0 H GLU A 11 -2.878 2.931 -2.077 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.926 5.226 -3.516 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.561 4.463 -2.173 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.337 5.930 -3.105 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.979 3.105 -4.203 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.422 4.079 -4.406 1.00 1.00 H new ATOM 147 N ASN A 12 -1.643 5.410 -0.379 1.00 1.00 N ATOM 148 CA ASN A 12 -1.307 6.272 0.746 1.00 1.00 C ATOM 149 C ASN A 12 0.024 6.993 0.527 1.00 1.00 C ATOM 150 O ASN A 12 0.475 7.726 1.404 1.00 1.00 O ATOM 151 CB ASN A 12 -1.244 5.421 2.024 1.00 1.00 C ATOM 152 CG ASN A 12 -1.405 6.255 3.276 1.00 1.00 C ATOM 153 OD1 ASN A 12 -0.562 6.258 4.165 1.00 1.00 O ATOM 154 ND2 ASN A 12 -2.533 6.938 3.386 1.00 1.00 N ATOM 0 H ASN A 12 -1.413 4.428 -0.227 1.00 1.00 H new ATOM 0 HA ASN A 12 -2.078 7.036 0.841 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.026 4.662 1.992 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -0.290 4.894 2.061 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -2.718 7.485 4.227 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.217 6.917 2.630 1.00 1.00 H new ATOM 160 N GLY A 13 0.679 6.742 -0.612 1.00 1.00 N ATOM 161 CA GLY A 13 2.091 7.013 -0.774 1.00 1.00 C ATOM 162 C GLY A 13 2.918 5.880 -0.170 1.00 1.00 C ATOM 163 O GLY A 13 3.985 6.163 0.372 1.00 1.00 O ATOM 0 H GLY A 13 0.235 6.345 -1.440 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.329 7.122 -1.832 1.00 1.00 H new ATOM 0 HA3 GLY A 13 2.346 7.956 -0.291 1.00 1.00 H new ATOM 167 N TRP A 14 2.451 4.618 -0.286 1.00 1.00 N ATOM 168 CA TRP A 14 3.190 3.393 0.077 1.00 1.00 C ATOM 169 C TRP A 14 4.692 3.469 -0.202 1.00 1.00 C ATOM 170 O TRP A 14 5.487 2.987 0.601 1.00 1.00 O ATOM 171 CB TRP A 14 2.583 2.214 -0.694 1.00 1.00 C ATOM 172 CG TRP A 14 3.368 0.945 -0.893 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.194 0.353 -0.002 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.416 0.098 -2.081 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.667 -0.838 -0.513 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.213 -1.050 -1.796 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.887 0.200 -3.385 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.432 -2.066 -2.738 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.107 -0.808 -4.343 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.866 -1.946 -4.019 1.00 1.00 C ATOM 0 H TRP A 14 1.518 4.419 -0.647 1.00 1.00 H new ATOM 0 HA TRP A 14 3.091 3.264 1.155 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.656 1.943 -0.189 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.311 2.582 -1.683 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.447 0.754 0.968 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.276 -1.480 -0.005 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.302 1.068 -3.653 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.028 -2.930 -2.482 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.690 -0.706 -5.334 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.014 -2.725 -4.752 1.00 1.00 H new ATOM 190 N GLU A 15 5.089 4.079 -1.319 1.00 1.00 N ATOM 191 CA GLU A 15 6.487 4.244 -1.701 1.00 1.00 C ATOM 192 C GLU A 15 7.355 4.882 -0.600 1.00 1.00 C ATOM 193 O GLU A 15 8.510 4.486 -0.432 1.00 1.00 O ATOM 194 CB GLU A 15 6.565 4.993 -3.036 1.00 1.00 C ATOM 195 CG GLU A 15 6.068 6.446 -2.968 1.00 1.00 C ATOM 196 CD GLU A 15 5.989 7.064 -4.364 1.00 1.00 C ATOM 197 OE1 GLU A 15 4.922 6.899 -4.996 1.00 1.00 O ATOM 198 OE2 GLU A 15 6.992 7.684 -4.781 1.00 1.00 O ATOM 0 H GLU A 15 4.436 4.478 -1.993 1.00 1.00 H new ATOM 0 HA GLU A 15 6.919 3.252 -1.834 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.598 4.989 -3.383 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.977 4.453 -3.779 1.00 1.00 H new ATOM 0 HG2 GLU A 15 5.086 6.476 -2.497 1.00 1.00 H new ATOM 0 HG3 GLU A 15 6.739 7.035 -2.343 1.00 1.00 H new ATOM 203 N GLY A 16 6.788 5.775 0.221 1.00 1.00 N ATOM 204 CA GLY A 16 7.482 6.384 1.352 1.00 1.00 C ATOM 205 C GLY A 16 7.767 5.397 2.489 1.00 1.00 C ATOM 206 O GLY A 16 8.543 5.722 3.383 1.00 1.00 O ATOM 0 H GLY A 16 5.825 6.095 0.114 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.423 6.810 1.005 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.882 7.208 1.737 1.00 1.00 H new ATOM 210 N MET A 17 7.149 4.211 2.465 1.00 1.00 N ATOM 211 CA MET A 17 7.420 3.088 3.355 1.00 1.00 C ATOM 212 C MET A 17 8.268 2.002 2.670 1.00 1.00 C ATOM 213 O MET A 17 8.703 1.068 3.345 1.00 1.00 O ATOM 214 CB MET A 17 6.097 2.484 3.873 1.00 1.00 C ATOM 215 CG MET A 17 5.134 3.472 4.556 1.00 1.00 C ATOM 216 SD MET A 17 4.108 4.460 3.426 1.00 1.00 S ATOM 217 CE MET A 17 2.952 5.262 4.570 1.00 1.00 C ATOM 0 H MET A 17 6.412 4.003 1.791 1.00 1.00 H new ATOM 0 HA MET A 17 7.996 3.471 4.198 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.578 2.020 3.034 1.00 1.00 H new ATOM 0 HB3 MET A 17 6.334 1.689 4.580 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.477 2.913 5.222 1.00 1.00 H new ATOM 0 HG3 MET A 17 5.717 4.151 5.179 1.00 1.00 H new ATOM 0 HE1 MET A 17 2.267 5.897 4.009 1.00 1.00 H new ATOM 0 HE2 MET A 17 2.385 4.502 5.107 1.00 1.00 H new ATOM 0 HE3 MET A 17 3.509 5.870 5.283 1.00 1.00 H new ATOM 225 N ILE A 18 8.489 2.086 1.350 1.00 1.00 N ATOM 226 CA ILE A 18 9.391 1.191 0.635 1.00 1.00 C ATOM 227 C ILE A 18 10.820 1.599 0.997 1.00 1.00 C ATOM 228 O ILE A 18 11.617 0.748 1.395 1.00 1.00 O ATOM 229 CB ILE A 18 9.123 1.200 -0.881 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.696 0.667 -1.124 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.152 0.319 -1.607 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.339 0.572 -2.603 1.00 1.00 C ATOM 0 H ILE A 18 8.042 2.781 0.752 1.00 1.00 H new ATOM 0 HA ILE A 18 9.226 0.156 0.936 1.00 1.00 H new ATOM 0 HB ILE A 18 9.212 2.214 -1.270 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.600 -0.319 -0.669 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.980 1.320 -0.624 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.952 0.333 -2.678 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.155 0.702 -1.420 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.080 -0.704 -1.238 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.323 0.191 -2.708 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.404 1.561 -3.057 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.034 -0.103 -3.102 1.00 1.00 H new ATOM 243 N ASP A 19 11.135 2.898 0.892 1.00 1.00 N ATOM 244 CA ASP A 19 12.337 3.430 1.524 1.00 1.00 C ATOM 245 C ASP A 19 12.198 3.307 3.047 1.00 1.00 C ATOM 246 O ASP A 19 11.087 3.324 3.581 1.00 1.00 O ATOM 247 CB ASP A 19 12.592 4.883 1.099 1.00 1.00 C ATOM 248 CG ASP A 19 13.902 5.427 1.688 1.00 1.00 C ATOM 249 OD1 ASP A 19 14.815 4.604 1.932 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.971 6.657 1.899 1.00 1.00 O ATOM 0 H ASP A 19 10.580 3.585 0.382 1.00 1.00 H new ATOM 0 HA ASP A 19 13.201 2.851 1.198 1.00 1.00 H new ATOM 0 HB2 ASP A 19 12.630 4.942 0.011 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.760 5.508 1.423 1.00 1.00 H new ATOM 254 N GLY A 20 13.325 3.150 3.744 1.00 1.00 N ATOM 255 CA GLY A 20 13.426 2.924 5.184 1.00 1.00 C ATOM 256 C GLY A 20 12.864 1.575 5.656 1.00 1.00 C ATOM 257 O GLY A 20 13.493 0.922 6.486 1.00 1.00 O ATOM 0 H GLY A 20 14.240 3.179 3.293 1.00 1.00 H new ATOM 0 HA2 GLY A 20 14.474 2.990 5.477 1.00 1.00 H new ATOM 0 HA3 GLY A 20 12.899 3.725 5.703 1.00 1.00 H new TER 261 GLY A 20