USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 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+ -166:sc= -0.0576 (180deg=-0.357) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.548 -3.805 1.598 1.00 0.00 N ATOM 2 CA GLY A 1 -14.233 -2.403 1.384 1.00 0.00 C ATOM 3 C GLY A 1 -12.810 -2.083 1.847 1.00 0.00 C ATOM 4 O GLY A 1 -12.178 -1.163 1.333 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.410 -4.052 1.070 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.758 -4.393 1.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.703 -3.975 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.338 -2.160 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.944 -1.780 1.926 1.00 0.00 H new ATOM 8 N LEU A 2 -12.348 -2.862 2.815 1.00 0.00 N ATOM 9 CA LEU A 2 -11.012 -2.674 3.354 1.00 0.00 C ATOM 10 C LEU A 2 -9.985 -3.215 2.358 1.00 0.00 C ATOM 11 O LEU A 2 -9.025 -2.526 2.013 1.00 0.00 O ATOM 12 CB LEU A 2 -10.904 -3.294 4.748 1.00 0.00 C ATOM 13 CG LEU A 2 -9.946 -2.601 5.718 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.406 -1.174 6.018 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.765 -3.426 6.995 1.00 0.00 C ATOM 0 H LEU A 2 -12.876 -3.625 3.240 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.800 -1.613 3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.897 -3.306 5.196 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.591 -4.332 4.639 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.969 -2.530 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.707 -0.704 6.710 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.440 -0.600 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.399 -1.199 6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.079 -2.910 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.730 -3.551 7.487 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.357 -4.405 6.741 1.00 0.00 H new ATOM 27 N PHE A 3 -10.220 -4.445 1.923 1.00 0.00 N ATOM 28 CA PHE A 3 -9.327 -5.087 0.974 1.00 0.00 C ATOM 29 C PHE A 3 -9.163 -4.236 -0.287 1.00 0.00 C ATOM 30 O PHE A 3 -8.174 -4.368 -1.006 1.00 0.00 O ATOM 31 CB PHE A 3 -9.965 -6.424 0.593 1.00 0.00 C ATOM 32 CG PHE A 3 -8.958 -7.559 0.394 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.088 -7.520 -0.650 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.935 -8.608 1.259 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.153 -8.573 -0.835 1.00 0.00 C ATOM 36 CE2 PHE A 3 -8.002 -9.661 1.075 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.130 -9.622 0.030 1.00 0.00 C ATOM 0 H PHE A 3 -11.016 -5.014 2.211 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.342 -5.219 1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.673 -6.712 1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.536 -6.294 -0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.108 -6.688 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.628 -8.640 2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.460 -8.541 -1.663 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.983 -10.493 1.763 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.420 -10.424 -0.112 1.00 0.00 H new ATOM 47 N GLY A 4 -10.149 -3.381 -0.516 1.00 0.00 N ATOM 48 CA GLY A 4 -10.127 -2.508 -1.679 1.00 0.00 C ATOM 49 C GLY A 4 -9.404 -1.196 -1.366 1.00 0.00 C ATOM 50 O GLY A 4 -8.941 -0.507 -2.273 1.00 0.00 O ATOM 0 H GLY A 4 -10.968 -3.274 0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.630 -3.013 -2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.147 -2.298 -2.000 1.00 0.00 H new ATOM 54 N ALA A 5 -9.329 -0.892 -0.079 1.00 0.00 N ATOM 55 CA ALA A 5 -8.670 0.325 0.365 1.00 0.00 C ATOM 56 C ALA A 5 -7.161 0.084 0.441 1.00 0.00 C ATOM 57 O ALA A 5 -6.372 1.017 0.300 1.00 0.00 O ATOM 58 CB ALA A 5 -9.259 0.764 1.708 1.00 0.00 C ATOM 0 H ALA A 5 -9.713 -1.467 0.671 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.839 1.134 -0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.765 1.677 2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.327 0.951 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.105 -0.022 2.447 1.00 0.00 H new ATOM 64 N ILE A 6 -6.805 -1.172 0.664 1.00 0.00 N ATOM 65 CA ILE A 6 -5.405 -1.547 0.760 1.00 0.00 C ATOM 66 C ILE A 6 -4.622 -0.877 -0.372 1.00 0.00 C ATOM 67 O ILE A 6 -3.536 -0.346 -0.150 1.00 0.00 O ATOM 68 CB ILE A 6 -5.259 -3.071 0.790 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.090 -3.679 1.922 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.787 -3.479 0.875 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.698 -5.138 2.166 1.00 0.00 C ATOM 0 H ILE A 6 -7.462 -1.943 0.781 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.979 -1.190 1.698 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.650 -3.471 -0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.945 -3.102 2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.149 -3.620 1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.711 -4.566 0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.252 -3.094 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.347 -3.068 1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.303 -5.547 2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.867 -5.717 1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.644 -5.191 2.439 1.00 0.00 H new ATOM 83 N ALA A 7 -5.207 -0.924 -1.560 1.00 0.00 N ATOM 84 CA ALA A 7 -4.578 -0.328 -2.727 1.00 0.00 C ATOM 85 C ALA A 7 -4.081 1.075 -2.372 1.00 0.00 C ATOM 86 O ALA A 7 -2.975 1.460 -2.748 1.00 0.00 O ATOM 87 CB ALA A 7 -5.569 -0.317 -3.892 1.00 0.00 C ATOM 0 H ALA A 7 -6.109 -1.365 -1.740 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.714 -0.915 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.097 0.130 -4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.869 -1.339 -4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.448 0.266 -3.616 1.00 0.00 H new ATOM 93 N GLY A 8 -4.923 1.802 -1.651 1.00 0.00 N ATOM 94 CA GLY A 8 -4.584 3.154 -1.241 1.00 0.00 C ATOM 95 C GLY A 8 -3.407 3.150 -0.263 1.00 0.00 C ATOM 96 O GLY A 8 -2.630 4.104 -0.219 1.00 0.00 O ATOM 0 H GLY A 8 -5.840 1.480 -1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.332 3.751 -2.117 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.449 3.624 -0.773 1.00 0.00 H new ATOM 100 N PHE A 9 -3.314 2.070 0.497 1.00 0.00 N ATOM 101 CA PHE A 9 -2.245 1.930 1.471 1.00 0.00 C ATOM 102 C PHE A 9 -0.933 1.533 0.794 1.00 0.00 C ATOM 103 O PHE A 9 0.147 1.796 1.321 1.00 0.00 O ATOM 104 CB PHE A 9 -2.663 0.820 2.438 1.00 0.00 C ATOM 105 CG PHE A 9 -2.333 1.111 3.902 1.00 0.00 C ATOM 106 CD1 PHE A 9 -3.232 1.768 4.684 1.00 0.00 C ATOM 107 CD2 PHE A 9 -1.141 0.715 4.423 1.00 0.00 C ATOM 108 CE1 PHE A 9 -2.925 2.040 6.044 1.00 0.00 C ATOM 109 CE2 PHE A 9 -0.834 0.987 5.783 1.00 0.00 C ATOM 110 CZ PHE A 9 -1.733 1.644 6.564 1.00 0.00 C ATOM 0 H PHE A 9 -3.962 1.283 0.458 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.084 2.878 1.984 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.737 0.656 2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.172 -0.108 2.143 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.179 2.083 4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.427 0.193 3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.639 2.561 6.665 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.113 0.672 6.197 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.500 1.851 7.598 1.00 0.00 H new ATOM 120 N ILE A 10 -1.068 0.907 -0.365 1.00 0.00 N ATOM 121 CA ILE A 10 0.094 0.471 -1.121 1.00 0.00 C ATOM 122 C ILE A 10 0.990 1.676 -1.411 1.00 0.00 C ATOM 123 O ILE A 10 2.202 1.531 -1.564 1.00 0.00 O ATOM 124 CB ILE A 10 -0.338 -0.292 -2.376 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.218 -1.490 -2.014 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.875 -0.703 -3.212 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.351 -2.450 -3.198 1.00 0.00 C ATOM 0 H ILE A 10 -1.965 0.691 -0.800 1.00 0.00 H new ATOM 0 HA ILE A 10 0.686 -0.233 -0.537 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.941 0.376 -2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.789 -2.016 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.205 -1.142 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.540 -1.243 -4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.426 0.187 -3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.525 -1.346 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.981 -3.293 -2.914 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.802 -1.927 -4.041 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.364 -2.815 -3.483 1.00 0.00 H new ATOM 139 N GLU A 11 0.359 2.839 -1.481 1.00 0.00 N ATOM 140 CA GLU A 11 1.083 4.069 -1.751 1.00 0.00 C ATOM 141 C GLU A 11 2.117 4.327 -0.653 1.00 0.00 C ATOM 142 O GLU A 11 3.075 5.070 -0.860 1.00 0.00 O ATOM 143 CB GLU A 11 0.123 5.252 -1.889 1.00 0.00 C ATOM 144 CG GLU A 11 -0.416 5.357 -3.317 1.00 0.00 C ATOM 145 CD GLU A 11 -0.028 6.692 -3.953 1.00 0.00 C ATOM 146 OE1 GLU A 11 -0.329 7.730 -3.323 1.00 0.00 O ATOM 147 OE2 GLU A 11 0.561 6.647 -5.054 1.00 0.00 O ATOM 0 H GLU A 11 -0.647 2.955 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 11 1.608 3.958 -2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.706 5.135 -1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.637 6.175 -1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.025 4.536 -3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.501 5.256 -3.308 1.00 0.00 H new ATOM 154 N ASN A 12 1.888 3.700 0.491 1.00 0.00 N ATOM 155 CA ASN A 12 2.788 3.853 1.622 1.00 0.00 C ATOM 156 C ASN A 12 3.489 2.521 1.893 1.00 0.00 C ATOM 157 O ASN A 12 4.655 2.498 2.286 1.00 0.00 O ATOM 158 CB ASN A 12 2.021 4.250 2.885 1.00 0.00 C ATOM 159 CG ASN A 12 1.945 5.772 3.025 1.00 0.00 C ATOM 160 OD1 ASN A 12 2.573 6.375 3.879 1.00 0.00 O ATOM 161 ND2 ASN A 12 1.142 6.356 2.140 1.00 0.00 N ATOM 0 H ASN A 12 1.092 3.085 0.660 1.00 0.00 H new ATOM 0 HA ASN A 12 3.509 4.633 1.378 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.014 3.834 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.511 3.825 3.761 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.023 7.369 2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.645 5.791 1.451 1.00 0.00 H new ATOM 168 N ALA A 13 2.750 1.443 1.673 1.00 0.00 N ATOM 169 CA ALA A 13 3.287 0.110 1.890 1.00 0.00 C ATOM 170 C ALA A 13 4.228 -0.249 0.738 1.00 0.00 C ATOM 171 O ALA A 13 4.998 -1.203 0.835 1.00 0.00 O ATOM 172 CB ALA A 13 2.135 -0.887 2.035 1.00 0.00 C ATOM 0 H ALA A 13 1.784 1.466 1.347 1.00 0.00 H new ATOM 0 HA ALA A 13 3.867 0.074 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.537 -1.887 2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.513 -0.603 2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.533 -0.882 1.126 1.00 0.00 H new ATOM 178 N TRP A 14 4.134 0.535 -0.326 1.00 0.00 N ATOM 179 CA TRP A 14 4.967 0.311 -1.495 1.00 0.00 C ATOM 180 C TRP A 14 6.107 1.331 -1.466 1.00 0.00 C ATOM 181 O TRP A 14 7.240 0.991 -1.129 1.00 0.00 O ATOM 182 CB TRP A 14 4.139 0.379 -2.780 1.00 0.00 C ATOM 183 CG TRP A 14 4.868 -0.143 -4.019 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.933 -0.957 -4.069 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.541 0.146 -5.395 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.315 -1.211 -5.370 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.441 -0.520 -6.202 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.519 0.943 -5.939 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.410 -0.455 -7.601 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.501 0.997 -7.338 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.400 0.333 -8.165 1.00 0.00 C ATOM 0 H TRP A 14 3.494 1.326 -0.403 1.00 0.00 H new ATOM 0 HA TRP A 14 5.395 -0.691 -1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.223 -0.196 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.842 1.413 -2.955 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.429 -1.363 -3.200 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.095 -1.798 -5.667 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.804 1.472 -5.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.127 -0.984 -8.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.735 1.596 -7.808 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.319 0.425 -9.238 1.00 0.00 H new ATOM 202 N GLU A 15 5.768 2.560 -1.822 1.00 0.00 N ATOM 203 CA GLU A 15 6.749 3.633 -1.841 1.00 0.00 C ATOM 204 C GLU A 15 7.711 3.493 -0.658 1.00 0.00 C ATOM 205 O GLU A 15 8.890 3.824 -0.770 1.00 0.00 O ATOM 206 CB GLU A 15 6.066 5.001 -1.834 1.00 0.00 C ATOM 207 CG GLU A 15 5.694 5.421 -0.410 1.00 0.00 C ATOM 208 CD GLU A 15 4.988 6.778 -0.406 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.161 7.512 -1.402 1.00 0.00 O ATOM 210 OE2 GLU A 15 4.289 7.051 0.594 1.00 0.00 O ATOM 0 H GLU A 15 4.827 2.838 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 15 7.325 3.557 -2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.730 5.745 -2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.169 4.967 -2.453 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.045 4.668 0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.593 5.473 0.204 1.00 0.00 H new ATOM 217 N GLY A 16 7.169 3.001 0.447 1.00 0.00 N ATOM 218 CA GLY A 16 7.965 2.813 1.649 1.00 0.00 C ATOM 219 C GLY A 16 8.981 1.685 1.463 1.00 0.00 C ATOM 220 O GLY A 16 10.168 1.866 1.729 1.00 0.00 O ATOM 0 H GLY A 16 6.190 2.727 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.485 3.739 1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.311 2.583 2.490 1.00 0.00 H new ATOM 224 N MET A 17 8.478 0.548 1.008 1.00 0.00 N ATOM 225 CA MET A 17 9.328 -0.610 0.785 1.00 0.00 C ATOM 226 C MET A 17 10.302 -0.359 -0.368 1.00 0.00 C ATOM 227 O MET A 17 11.209 -1.157 -0.603 1.00 0.00 O ATOM 228 CB MET A 17 8.458 -1.827 0.463 1.00 0.00 C ATOM 229 CG MET A 17 8.376 -2.774 1.661 1.00 0.00 C ATOM 230 SD MET A 17 9.383 -4.218 1.368 1.00 0.00 S ATOM 231 CE MET A 17 8.111 -5.413 0.996 1.00 0.00 C ATOM 0 H MET A 17 7.493 0.403 0.787 1.00 0.00 H new ATOM 0 HA MET A 17 9.905 -0.795 1.691 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.456 -1.499 0.185 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.870 -2.356 -0.396 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.713 -2.263 2.563 1.00 0.00 H new ATOM 0 HG3 MET A 17 7.341 -3.071 1.830 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.570 -6.379 0.787 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.440 -5.507 1.849 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.546 -5.083 0.124 1.00 0.00 H new ATOM 241 N ILE A 18 10.083 0.752 -1.055 1.00 0.00 N ATOM 242 CA ILE A 18 10.931 1.117 -2.177 1.00 0.00 C ATOM 243 C ILE A 18 12.099 1.968 -1.673 1.00 0.00 C ATOM 244 O ILE A 18 13.196 1.914 -2.227 1.00 0.00 O ATOM 245 CB ILE A 18 10.107 1.794 -3.274 1.00 0.00 C ATOM 246 CG1 ILE A 18 8.999 0.868 -3.778 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.004 2.286 -4.411 1.00 0.00 C ATOM 248 CD1 ILE A 18 7.890 1.663 -4.470 1.00 0.00 C ATOM 0 H ILE A 18 9.331 1.412 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 18 11.359 0.226 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 18 9.623 2.671 -2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.417 0.140 -4.473 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.581 0.307 -2.942 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.392 2.763 -5.177 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.724 3.006 -4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.536 1.440 -4.847 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.116 0.980 -4.818 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.457 2.373 -3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.306 2.204 -5.320 1.00 0.00 H new ATOM 260 N ASP A 19 11.824 2.732 -0.627 1.00 0.00 N ATOM 261 CA ASP A 19 12.838 3.593 -0.041 1.00 0.00 C ATOM 262 C ASP A 19 13.937 2.728 0.581 1.00 0.00 C ATOM 263 O ASP A 19 15.046 2.656 0.056 1.00 0.00 O ATOM 264 CB ASP A 19 12.245 4.471 1.063 1.00 0.00 C ATOM 265 CG ASP A 19 11.862 5.886 0.627 1.00 0.00 C ATOM 266 OD1 ASP A 19 11.016 5.990 -0.286 1.00 0.00 O ATOM 267 OD2 ASP A 19 12.425 6.834 1.218 1.00 0.00 O ATOM 0 H ASP A 19 10.913 2.773 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 19 13.238 4.229 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.359 3.978 1.462 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.966 4.540 1.878 1.00 0.00 H new