USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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= 0.153 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.33 X(o=0.33,f=-0.034) USER MOD Single : A 17 MET CE :methyl -146:sc= 0 (180deg=-0.0124) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.717 -6.232 -0.533 1.00 1.00 N ATOM 2 CA GLY A 1 -12.186 -6.911 0.662 1.00 1.00 C ATOM 3 C GLY A 1 -10.822 -6.345 1.019 1.00 1.00 C ATOM 4 O GLY A 1 -10.487 -5.256 0.562 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.695 -5.928 -0.354 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.131 -5.401 -0.749 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.700 -6.887 -1.341 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.873 -6.782 1.499 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.107 -7.982 0.477 1.00 1.00 H new ATOM 8 N LEU A 2 -10.029 -7.098 1.791 1.00 1.00 N ATOM 9 CA LEU A 2 -8.707 -6.708 2.294 1.00 1.00 C ATOM 10 C LEU A 2 -7.803 -6.134 1.225 1.00 1.00 C ATOM 11 O LEU A 2 -7.139 -5.134 1.460 1.00 1.00 O ATOM 12 CB LEU A 2 -8.027 -7.928 2.914 1.00 1.00 C ATOM 13 CG LEU A 2 -6.842 -7.561 3.832 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.255 -6.750 5.069 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.179 -8.855 4.296 1.00 1.00 C ATOM 0 H LEU A 2 -10.302 -8.033 2.094 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.869 -5.923 3.032 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.762 -8.493 3.488 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.673 -8.582 2.118 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.164 -6.934 3.253 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.373 -6.527 5.669 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.724 -5.818 4.753 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.962 -7.328 5.664 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.337 -8.619 4.947 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.903 -9.459 4.843 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.823 -9.412 3.430 1.00 1.00 H new ATOM 26 N PHE A 3 -7.785 -6.769 0.056 1.00 1.00 N ATOM 27 CA PHE A 3 -6.991 -6.312 -1.085 1.00 1.00 C ATOM 28 C PHE A 3 -7.238 -4.841 -1.427 1.00 1.00 C ATOM 29 O PHE A 3 -6.320 -4.108 -1.776 1.00 1.00 O ATOM 30 CB PHE A 3 -7.287 -7.193 -2.298 1.00 1.00 C ATOM 31 CG PHE A 3 -6.158 -7.193 -3.310 1.00 1.00 C ATOM 32 CD1 PHE A 3 -5.104 -8.120 -3.197 1.00 1.00 C ATOM 33 CD2 PHE A 3 -6.127 -6.223 -4.332 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.030 -8.081 -4.105 1.00 1.00 C ATOM 35 CE2 PHE A 3 -5.053 -6.185 -5.238 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.004 -7.113 -5.126 1.00 1.00 C ATOM 0 H PHE A 3 -8.321 -7.617 -0.129 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.940 -6.397 -0.807 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.470 -8.214 -1.964 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.201 -6.846 -2.780 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -5.120 -8.862 -2.412 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -6.931 -5.507 -4.419 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -3.224 -8.795 -4.018 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -5.034 -5.442 -6.021 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.179 -7.083 -5.822 1.00 1.00 H new ATOM 45 N GLY A 4 -8.485 -4.408 -1.262 1.00 1.00 N ATOM 46 CA GLY A 4 -8.898 -3.021 -1.412 1.00 1.00 C ATOM 47 C GLY A 4 -8.297 -2.121 -0.330 1.00 1.00 C ATOM 48 O GLY A 4 -7.993 -0.965 -0.609 1.00 1.00 O ATOM 0 H GLY A 4 -9.254 -5.030 -1.014 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.596 -2.658 -2.394 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.986 -2.961 -1.370 1.00 1.00 H new ATOM 52 N ALA A 5 -8.081 -2.633 0.887 1.00 1.00 N ATOM 53 CA ALA A 5 -7.402 -1.892 1.939 1.00 1.00 C ATOM 54 C ALA A 5 -5.892 -1.835 1.704 1.00 1.00 C ATOM 55 O ALA A 5 -5.297 -0.777 1.897 1.00 1.00 O ATOM 56 CB ALA A 5 -7.749 -2.490 3.308 1.00 1.00 C ATOM 0 H ALA A 5 -8.374 -3.570 1.163 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.754 -0.861 1.920 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.237 -1.930 4.090 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.826 -2.434 3.467 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.431 -3.532 3.341 1.00 1.00 H new ATOM 62 N ILE A 6 -5.273 -2.921 1.224 1.00 1.00 N ATOM 63 CA ILE A 6 -3.907 -2.878 0.726 1.00 1.00 C ATOM 64 C ILE A 6 -3.801 -1.862 -0.416 1.00 1.00 C ATOM 65 O ILE A 6 -2.833 -1.111 -0.446 1.00 1.00 O ATOM 66 CB ILE A 6 -3.431 -4.291 0.319 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.700 -5.268 1.486 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.940 -4.266 -0.070 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.144 -6.679 1.315 1.00 1.00 C ATOM 0 H ILE A 6 -5.707 -3.843 1.173 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.238 -2.544 1.519 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.985 -4.632 -0.556 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.280 -4.841 2.396 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.778 -5.338 1.635 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.621 -5.269 -0.354 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.795 -3.588 -0.911 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.348 -3.924 0.779 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.392 -7.276 2.192 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.582 -7.138 0.428 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.061 -6.632 1.202 1.00 1.00 H new ATOM 80 N ALA A 7 -4.794 -1.773 -1.308 1.00 1.00 N ATOM 81 CA ALA A 7 -4.801 -0.772 -2.376 1.00 1.00 C ATOM 82 C ALA A 7 -4.944 0.628 -1.770 1.00 1.00 C ATOM 83 O ALA A 7 -4.256 1.543 -2.204 1.00 1.00 O ATOM 84 CB ALA A 7 -5.911 -1.080 -3.385 1.00 1.00 C ATOM 0 H ALA A 7 -5.608 -2.388 -1.309 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.856 -0.805 -2.918 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.905 -0.328 -4.174 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.743 -2.065 -3.821 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.876 -1.067 -2.879 1.00 1.00 H new ATOM 90 N GLY A 8 -5.756 0.785 -0.718 1.00 1.00 N ATOM 91 CA GLY A 8 -5.760 1.966 0.137 1.00 1.00 C ATOM 92 C GLY A 8 -4.348 2.342 0.591 1.00 1.00 C ATOM 93 O GLY A 8 -3.945 3.487 0.413 1.00 1.00 O ATOM 0 H GLY A 8 -6.438 0.080 -0.437 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.204 2.803 -0.401 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.386 1.781 1.010 1.00 1.00 H new ATOM 97 N PHE A 9 -3.569 1.394 1.132 1.00 1.00 N ATOM 98 CA PHE A 9 -2.180 1.653 1.506 1.00 1.00 C ATOM 99 C PHE A 9 -1.337 2.024 0.283 1.00 1.00 C ATOM 100 O PHE A 9 -0.637 3.033 0.324 1.00 1.00 O ATOM 101 CB PHE A 9 -1.596 0.460 2.277 1.00 1.00 C ATOM 102 CG PHE A 9 -0.092 0.534 2.459 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.461 1.351 3.464 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.756 -0.183 1.591 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.857 1.437 3.609 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.149 -0.092 1.738 1.00 1.00 C ATOM 107 CZ PHE A 9 2.701 0.718 2.746 1.00 1.00 C ATOM 0 H PHE A 9 -3.882 0.441 1.319 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.156 2.514 2.174 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.070 0.404 3.257 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.845 -0.461 1.749 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.186 1.911 4.123 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.334 -0.802 0.813 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.281 2.057 4.385 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.798 -0.645 1.075 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.773 0.787 2.857 1.00 1.00 H new ATOM 116 N ILE A 10 -1.414 1.270 -0.815 1.00 1.00 N ATOM 117 CA ILE A 10 -0.772 1.615 -2.077 1.00 1.00 C ATOM 118 C ILE A 10 -1.082 3.064 -2.504 1.00 1.00 C ATOM 119 O ILE A 10 -0.195 3.763 -2.986 1.00 1.00 O ATOM 120 CB ILE A 10 -1.126 0.540 -3.126 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.413 -0.772 -2.709 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.816 0.986 -4.559 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.212 -1.817 -3.808 1.00 1.00 C ATOM 0 H ILE A 10 -1.932 0.392 -0.849 1.00 1.00 H new ATOM 0 HA ILE A 10 0.312 1.607 -1.964 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.202 0.369 -3.142 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.564 -0.515 -2.300 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.986 -1.230 -1.903 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.085 0.190 -5.254 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.390 1.882 -4.793 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.248 1.203 -4.650 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.296 -2.688 -3.394 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.181 -2.118 -4.206 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.392 -1.391 -4.609 1.00 1.00 H new ATOM 134 N GLU A 11 -2.300 3.551 -2.272 1.00 1.00 N ATOM 135 CA GLU A 11 -2.709 4.903 -2.628 1.00 1.00 C ATOM 136 C GLU A 11 -2.388 5.934 -1.528 1.00 1.00 C ATOM 137 O GLU A 11 -2.657 7.119 -1.737 1.00 1.00 O ATOM 138 CB GLU A 11 -4.217 4.898 -2.946 1.00 1.00 C ATOM 139 CG GLU A 11 -4.565 4.145 -4.241 1.00 1.00 C ATOM 140 CD GLU A 11 -4.074 4.869 -5.497 1.00 1.00 C ATOM 141 OE1 GLU A 11 -4.837 5.722 -6.003 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.946 4.556 -5.936 1.00 1.00 O ATOM 0 H GLU A 11 -3.039 3.008 -1.825 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.138 5.209 -3.505 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.755 4.443 -2.114 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.567 5.927 -3.027 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -4.125 3.148 -4.206 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.645 4.015 -4.301 1.00 1.00 H new ATOM 147 N ASN A 12 -1.873 5.545 -0.344 1.00 1.00 N ATOM 148 CA ASN A 12 -1.829 6.471 0.810 1.00 1.00 C ATOM 149 C ASN A 12 -0.549 6.391 1.644 1.00 1.00 C ATOM 150 O ASN A 12 -0.268 7.293 2.429 1.00 1.00 O ATOM 151 CB ASN A 12 -3.031 6.286 1.770 1.00 1.00 C ATOM 152 CG ASN A 12 -4.451 6.449 1.216 1.00 1.00 C ATOM 153 OD1 ASN A 12 -5.395 5.910 1.784 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.666 7.185 0.135 1.00 1.00 N ATOM 0 H ASN A 12 -1.489 4.618 -0.161 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.867 7.452 0.336 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.958 5.288 2.202 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.912 6.997 2.588 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.614 7.302 -0.222 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.883 7.635 -0.340 1.00 1.00 H new ATOM 160 N GLY A 13 0.220 5.325 1.472 1.00 1.00 N ATOM 161 CA GLY A 13 1.392 4.975 2.255 1.00 1.00 C ATOM 162 C GLY A 13 2.416 4.157 1.470 1.00 1.00 C ATOM 163 O GLY A 13 3.434 3.793 2.054 1.00 1.00 O ATOM 0 H GLY A 13 0.029 4.643 0.738 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.866 5.888 2.617 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.079 4.409 3.132 1.00 1.00 H new ATOM 167 N TRP A 14 2.196 3.906 0.167 1.00 1.00 N ATOM 168 CA TRP A 14 3.164 3.239 -0.724 1.00 1.00 C ATOM 169 C TRP A 14 4.587 3.780 -0.590 1.00 1.00 C ATOM 170 O TRP A 14 5.533 3.003 -0.683 1.00 1.00 O ATOM 171 CB TRP A 14 2.689 3.378 -2.181 1.00 1.00 C ATOM 172 CG TRP A 14 3.675 3.334 -3.315 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.693 2.462 -3.474 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.740 4.215 -4.474 1.00 1.00 C ATOM 175 NE1 TRP A 14 5.378 2.736 -4.638 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.846 3.831 -5.285 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.979 5.319 -4.905 1.00 1.00 C ATOM 178 CZ2 TRP A 14 5.208 4.533 -6.446 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.319 6.025 -6.075 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.434 5.638 -6.841 1.00 1.00 C ATOM 0 H TRP A 14 1.329 4.164 -0.304 1.00 1.00 H new ATOM 0 HA TRP A 14 3.204 2.191 -0.426 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.960 2.587 -2.358 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.155 4.326 -2.256 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.936 1.664 -2.788 1.00 1.00 H new ATOM 0 HE1 TRP A 14 6.176 2.198 -4.977 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.120 5.629 -4.328 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 6.067 4.229 -7.026 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.720 6.868 -6.386 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.695 6.190 -7.732 1.00 1.00 H new ATOM 190 N GLU A 15 4.777 5.072 -0.322 1.00 1.00 N ATOM 191 CA GLU A 15 6.113 5.624 -0.121 1.00 1.00 C ATOM 192 C GLU A 15 6.872 4.879 1.001 1.00 1.00 C ATOM 193 O GLU A 15 8.074 4.637 0.890 1.00 1.00 O ATOM 194 CB GLU A 15 5.974 7.123 0.150 1.00 1.00 C ATOM 195 CG GLU A 15 7.329 7.831 0.277 1.00 1.00 C ATOM 196 CD GLU A 15 7.150 9.348 0.370 1.00 1.00 C ATOM 197 OE1 GLU A 15 6.799 9.818 1.475 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.354 10.015 -0.669 1.00 1.00 O ATOM 0 H GLU A 15 4.023 5.754 -0.240 1.00 1.00 H new ATOM 0 HA GLU A 15 6.717 5.484 -1.018 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.403 7.582 -0.657 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.404 7.271 1.067 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.851 7.468 1.162 1.00 1.00 H new ATOM 0 HG3 GLU A 15 7.953 7.587 -0.583 1.00 1.00 H new ATOM 203 N GLY A 16 6.155 4.400 2.025 1.00 1.00 N ATOM 204 CA GLY A 16 6.680 3.583 3.110 1.00 1.00 C ATOM 205 C GLY A 16 6.954 2.127 2.722 1.00 1.00 C ATOM 206 O GLY A 16 7.480 1.394 3.554 1.00 1.00 O ATOM 0 H GLY A 16 5.156 4.582 2.118 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.605 4.031 3.473 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.972 3.600 3.938 1.00 1.00 H new ATOM 210 N MET A 17 6.559 1.682 1.518 1.00 1.00 N ATOM 211 CA MET A 17 7.051 0.453 0.892 1.00 1.00 C ATOM 212 C MET A 17 8.094 0.710 -0.211 1.00 1.00 C ATOM 213 O MET A 17 8.688 -0.249 -0.705 1.00 1.00 O ATOM 214 CB MET A 17 5.887 -0.462 0.458 1.00 1.00 C ATOM 215 CG MET A 17 5.236 -0.135 -0.887 1.00 1.00 C ATOM 216 SD MET A 17 4.008 -1.326 -1.488 1.00 1.00 S ATOM 217 CE MET A 17 5.093 -2.674 -2.028 1.00 1.00 C ATOM 0 H MET A 17 5.876 2.178 0.945 1.00 1.00 H new ATOM 0 HA MET A 17 7.602 -0.099 1.653 1.00 1.00 H new ATOM 0 HB2 MET A 17 6.253 -1.488 0.421 1.00 1.00 H new ATOM 0 HB3 MET A 17 5.117 -0.426 1.229 1.00 1.00 H new ATOM 0 HG2 MET A 17 4.758 0.841 -0.808 1.00 1.00 H new ATOM 0 HG3 MET A 17 6.023 -0.045 -1.636 1.00 1.00 H new ATOM 0 HE1 MET A 17 4.660 -3.163 -2.901 1.00 1.00 H new ATOM 0 HE2 MET A 17 6.072 -2.271 -2.287 1.00 1.00 H new ATOM 0 HE3 MET A 17 5.200 -3.400 -1.222 1.00 1.00 H new ATOM 225 N ILE A 18 8.327 1.970 -0.617 1.00 1.00 N ATOM 226 CA ILE A 18 9.529 2.359 -1.347 1.00 1.00 C ATOM 227 C ILE A 18 10.671 2.323 -0.330 1.00 1.00 C ATOM 228 O ILE A 18 11.647 1.594 -0.522 1.00 1.00 O ATOM 229 CB ILE A 18 9.389 3.730 -2.029 1.00 1.00 C ATOM 230 CG1 ILE A 18 8.200 3.680 -3.007 1.00 1.00 C ATOM 231 CG2 ILE A 18 10.696 4.062 -2.767 1.00 1.00 C ATOM 232 CD1 ILE A 18 8.067 4.961 -3.817 1.00 1.00 C ATOM 0 H ILE A 18 7.683 2.742 -0.445 1.00 1.00 H new ATOM 0 HA ILE A 18 9.721 1.672 -2.171 1.00 1.00 H new ATOM 0 HB ILE A 18 9.203 4.509 -1.290 1.00 1.00 H new ATOM 0 HG12 ILE A 18 8.324 2.835 -3.684 1.00 1.00 H new ATOM 0 HG13 ILE A 18 7.280 3.508 -2.449 1.00 1.00 H new ATOM 0 HG21 ILE A 18 10.603 5.033 -3.253 1.00 1.00 H new ATOM 0 HG22 ILE A 18 11.520 4.091 -2.054 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.894 3.298 -3.519 1.00 1.00 H new ATOM 0 HD11 ILE A 18 7.215 4.878 -4.492 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.915 5.804 -3.143 1.00 1.00 H new ATOM 0 HD13 ILE A 18 8.976 5.120 -4.398 1.00 1.00 H new ATOM 243 N ASP A 19 10.524 3.082 0.766 1.00 1.00 N ATOM 244 CA ASP A 19 11.371 2.915 1.940 1.00 1.00 C ATOM 245 C ASP A 19 11.204 1.489 2.483 1.00 1.00 C ATOM 246 O ASP A 19 10.186 0.837 2.254 1.00 1.00 O ATOM 247 CB ASP A 19 11.052 3.972 3.007 1.00 1.00 C ATOM 248 CG ASP A 19 12.023 3.903 4.194 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.162 3.414 3.993 1.00 1.00 O ATOM 250 OD2 ASP A 19 11.614 4.333 5.293 1.00 1.00 O ATOM 0 H ASP A 19 9.823 3.817 0.857 1.00 1.00 H new ATOM 0 HA ASP A 19 12.414 3.061 1.658 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.097 4.965 2.559 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.032 3.830 3.364 1.00 1.00 H new