USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 SER N :NH3+ -113:sc= 0.137 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.639 USER MOD Single : A 12 ASN : amide:sc= 1.17 K(o=1.2,f=-0.017) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.392 -0.004 -0.794 1.00 0.00 N ATOM 2 CA SER A 1 -13.245 -1.467 -0.676 1.00 0.00 C ATOM 3 C SER A 1 -12.125 -1.787 0.308 1.00 0.00 C ATOM 4 O SER A 1 -11.291 -0.925 0.581 1.00 0.00 O ATOM 5 CB SER A 1 -12.985 -2.086 -2.057 1.00 0.00 C ATOM 6 OG SER A 1 -11.835 -1.513 -2.647 1.00 0.00 O ATOM 0 H1 SER A 1 -14.308 0.286 -0.396 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.624 0.465 -0.273 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.348 0.270 -1.796 1.00 0.00 H new ATOM 0 HA SER A 1 -14.168 -1.902 -0.293 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.853 -3.164 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.849 -1.927 -2.702 1.00 0.00 H new ATOM 0 HG SER A 1 -11.681 -1.919 -3.526 1.00 0.00 H new ATOM 12 N LEU A 2 -12.084 -3.025 0.817 1.00 0.00 N ATOM 13 CA LEU A 2 -10.956 -3.506 1.617 1.00 0.00 C ATOM 14 C LEU A 2 -9.665 -3.461 0.793 1.00 0.00 C ATOM 15 O LEU A 2 -8.601 -3.146 1.315 1.00 0.00 O ATOM 16 CB LEU A 2 -11.259 -4.935 2.105 1.00 0.00 C ATOM 17 CG LEU A 2 -10.609 -5.294 3.452 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.511 -6.237 4.263 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.280 -5.982 3.196 1.00 0.00 C ATOM 0 H LEU A 2 -12.825 -3.714 0.686 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.815 -2.861 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.339 -5.055 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.919 -5.644 1.350 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.461 -4.376 4.021 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.029 -6.476 5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.467 -5.750 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.678 -7.155 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.814 -6.239 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.446 -6.890 2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.624 -5.312 2.640 1.00 0.00 H new ATOM 31 N PHE A 3 -9.778 -3.700 -0.516 1.00 0.00 N ATOM 32 CA PHE A 3 -8.657 -3.556 -1.445 1.00 0.00 C ATOM 33 C PHE A 3 -8.170 -2.119 -1.484 1.00 0.00 C ATOM 34 O PHE A 3 -6.975 -1.865 -1.388 1.00 0.00 O ATOM 35 CB PHE A 3 -9.078 -3.980 -2.857 1.00 0.00 C ATOM 36 CG PHE A 3 -7.927 -4.494 -3.702 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.043 -3.584 -4.317 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.722 -5.878 -3.861 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.963 -4.055 -5.085 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.644 -6.348 -4.631 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.764 -5.438 -5.243 1.00 0.00 C ATOM 0 H PHE A 3 -10.647 -3.998 -0.960 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.849 -4.198 -1.095 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.839 -4.757 -2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.538 -3.130 -3.361 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.196 -2.522 -4.198 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.394 -6.580 -3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.287 -3.355 -5.553 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.491 -7.410 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.936 -5.801 -5.834 1.00 0.00 H new ATOM 51 N GLY A 4 -9.117 -1.190 -1.604 1.00 0.00 N ATOM 52 CA GLY A 4 -8.869 0.236 -1.449 1.00 0.00 C ATOM 53 C GLY A 4 -8.148 0.538 -0.132 1.00 0.00 C ATOM 54 O GLY A 4 -7.168 1.276 -0.145 1.00 0.00 O ATOM 0 H GLY A 4 -10.090 -1.413 -1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.269 0.595 -2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.815 0.777 -1.480 1.00 0.00 H new ATOM 58 N ALA A 5 -8.595 -0.044 0.989 1.00 0.00 N ATOM 59 CA ALA A 5 -7.947 0.133 2.288 1.00 0.00 C ATOM 60 C ALA A 5 -6.517 -0.432 2.313 1.00 0.00 C ATOM 61 O ALA A 5 -5.656 0.168 2.951 1.00 0.00 O ATOM 62 CB ALA A 5 -8.807 -0.484 3.398 1.00 0.00 C ATOM 0 H ALA A 5 -9.415 -0.649 1.017 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.858 1.205 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.314 -0.346 4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.782 0.004 3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.938 -1.549 3.207 1.00 0.00 H new ATOM 68 N ILE A 6 -6.251 -1.549 1.620 1.00 0.00 N ATOM 69 CA ILE A 6 -4.940 -2.064 1.280 1.00 0.00 C ATOM 70 C ILE A 6 -4.211 -1.019 0.428 1.00 0.00 C ATOM 71 O ILE A 6 -3.429 -0.214 0.933 1.00 0.00 O ATOM 72 CB ILE A 6 -5.044 -3.519 0.762 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.534 -4.434 1.912 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.684 -4.029 0.274 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.013 -5.806 1.436 1.00 0.00 C ATOM 0 H ILE A 6 -6.999 -2.145 1.266 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.287 -2.192 2.143 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.746 -3.537 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.724 -4.569 2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.348 -3.937 2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.787 -5.053 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.327 -3.395 -0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.969 -4.002 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.342 -6.394 2.293 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.844 -5.681 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.195 -6.323 0.933 1.00 0.00 H new ATOM 87 N ALA A 7 -4.347 -1.154 -0.884 1.00 0.00 N ATOM 88 CA ALA A 7 -3.625 -0.438 -1.922 1.00 0.00 C ATOM 89 C ALA A 7 -3.544 1.069 -1.650 1.00 0.00 C ATOM 90 O ALA A 7 -2.469 1.634 -1.799 1.00 0.00 O ATOM 91 CB ALA A 7 -4.276 -0.728 -3.277 1.00 0.00 C ATOM 0 H ALA A 7 -5.015 -1.817 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.595 -0.794 -1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.739 -0.194 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.239 -1.799 -3.477 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.315 -0.398 -3.260 1.00 0.00 H new ATOM 97 N GLY A 8 -4.607 1.715 -1.160 1.00 0.00 N ATOM 98 CA GLY A 8 -4.596 3.148 -0.879 1.00 0.00 C ATOM 99 C GLY A 8 -3.630 3.548 0.242 1.00 0.00 C ATOM 100 O GLY A 8 -3.100 4.660 0.214 1.00 0.00 O ATOM 0 H GLY A 8 -5.494 1.258 -0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.326 3.686 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.603 3.464 -0.609 1.00 0.00 H new ATOM 104 N PHE A 9 -3.360 2.663 1.212 1.00 0.00 N ATOM 105 CA PHE A 9 -2.310 2.877 2.208 1.00 0.00 C ATOM 106 C PHE A 9 -0.931 2.782 1.542 1.00 0.00 C ATOM 107 O PHE A 9 -0.020 3.538 1.886 1.00 0.00 O ATOM 108 CB PHE A 9 -2.473 1.877 3.376 1.00 0.00 C ATOM 109 CG PHE A 9 -1.204 1.187 3.851 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.268 1.883 4.640 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.943 -0.147 3.479 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.915 1.249 5.062 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.237 -0.783 3.904 1.00 0.00 C ATOM 114 CZ PHE A 9 1.166 -0.086 4.697 1.00 0.00 C ATOM 0 H PHE A 9 -3.863 1.783 1.325 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.399 3.878 2.629 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.912 2.406 4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.187 1.111 3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.459 2.908 4.922 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.652 -0.683 2.865 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.630 1.787 5.666 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.430 -1.807 3.621 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.071 -0.575 5.025 1.00 0.00 H new ATOM 124 N ILE A 10 -0.777 1.863 0.584 1.00 0.00 N ATOM 125 CA ILE A 10 0.434 1.638 -0.156 1.00 0.00 C ATOM 126 C ILE A 10 0.686 2.857 -1.058 1.00 0.00 C ATOM 127 O ILE A 10 1.766 3.428 -0.970 1.00 0.00 O ATOM 128 CB ILE A 10 0.269 0.262 -0.837 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.903 -0.787 0.088 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.854 0.116 -2.229 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.484 -2.209 -0.256 1.00 0.00 C ATOM 0 H ILE A 10 -1.533 1.238 0.304 1.00 0.00 H new ATOM 0 HA ILE A 10 1.345 1.570 0.439 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.803 0.130 -0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.989 -0.709 0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.624 -0.571 1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.672 -0.894 -2.596 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.383 0.836 -2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.928 0.301 -2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.963 -2.906 0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.599 -2.300 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.787 -2.441 -1.277 1.00 0.00 H new ATOM 143 N GLU A 11 -0.283 3.287 -1.875 1.00 0.00 N ATOM 144 CA GLU A 11 -0.208 4.339 -2.898 1.00 0.00 C ATOM 145 C GLU A 11 -0.038 5.750 -2.281 1.00 0.00 C ATOM 146 O GLU A 11 -0.831 6.661 -2.511 1.00 0.00 O ATOM 147 CB GLU A 11 -1.468 4.244 -3.786 1.00 0.00 C ATOM 148 CG GLU A 11 -1.513 2.962 -4.634 1.00 0.00 C ATOM 149 CD GLU A 11 -2.859 2.810 -5.351 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.814 2.328 -4.700 1.00 0.00 O ATOM 151 OE2 GLU A 11 -2.916 3.167 -6.549 1.00 0.00 O ATOM 0 H GLU A 11 -1.215 2.875 -1.835 1.00 0.00 H new ATOM 0 HA GLU A 11 0.681 4.183 -3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.355 4.286 -3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.506 5.111 -4.446 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.708 2.982 -5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.340 2.096 -3.995 1.00 0.00 H new ATOM 158 N ASN A 12 0.990 5.902 -1.445 1.00 0.00 N ATOM 159 CA ASN A 12 1.246 6.953 -0.474 1.00 0.00 C ATOM 160 C ASN A 12 2.631 6.710 0.134 1.00 0.00 C ATOM 161 O ASN A 12 3.550 7.494 -0.080 1.00 0.00 O ATOM 162 CB ASN A 12 0.215 6.869 0.663 1.00 0.00 C ATOM 163 CG ASN A 12 -0.980 7.793 0.455 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.827 9.009 0.464 1.00 0.00 O ATOM 165 ND2 ASN A 12 -2.189 7.266 0.314 1.00 0.00 N ATOM 0 H ASN A 12 1.742 5.213 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 12 1.187 7.926 -0.961 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.138 5.842 0.750 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.701 7.120 1.606 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.002 7.874 0.212 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.306 6.253 0.308 1.00 0.00 H new ATOM 172 N GLY A 13 2.754 5.635 0.931 1.00 0.00 N ATOM 173 CA GLY A 13 3.891 5.375 1.810 1.00 0.00 C ATOM 174 C GLY A 13 4.594 4.048 1.534 1.00 0.00 C ATOM 175 O GLY A 13 5.648 3.801 2.119 1.00 0.00 O ATOM 0 H GLY A 13 2.041 4.907 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.612 6.186 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.548 5.385 2.845 1.00 0.00 H new ATOM 179 N TRP A 14 4.064 3.229 0.613 1.00 0.00 N ATOM 180 CA TRP A 14 4.677 2.006 0.097 1.00 0.00 C ATOM 181 C TRP A 14 6.138 2.217 -0.204 1.00 0.00 C ATOM 182 O TRP A 14 6.973 1.387 0.143 1.00 0.00 O ATOM 183 CB TRP A 14 3.978 1.626 -1.212 1.00 0.00 C ATOM 184 CG TRP A 14 4.549 0.547 -2.073 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.126 -0.574 -1.613 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.588 0.444 -3.530 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.498 -1.385 -2.662 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.212 -0.792 -3.874 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.180 1.275 -4.595 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.448 -1.173 -5.203 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.394 0.896 -5.935 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.031 -0.321 -6.240 1.00 0.00 C ATOM 0 H TRP A 14 3.154 3.414 0.191 1.00 0.00 H new ATOM 0 HA TRP A 14 4.576 1.224 0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.957 1.337 -0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.915 2.528 -1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.277 -0.807 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.929 -2.304 -2.557 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.696 2.216 -4.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.943 -2.107 -5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.067 1.545 -6.734 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.199 -0.600 -7.270 1.00 0.00 H new ATOM 203 N GLU A 15 6.429 3.339 -0.857 1.00 0.00 N ATOM 204 CA GLU A 15 7.756 3.555 -1.414 1.00 0.00 C ATOM 205 C GLU A 15 8.800 3.848 -0.323 1.00 0.00 C ATOM 206 O GLU A 15 9.994 3.768 -0.598 1.00 0.00 O ATOM 207 CB GLU A 15 7.703 4.645 -2.495 1.00 0.00 C ATOM 208 CG GLU A 15 6.869 4.184 -3.703 1.00 0.00 C ATOM 209 CD GLU A 15 6.806 5.258 -4.791 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.773 5.339 -5.581 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.786 5.983 -4.819 1.00 0.00 O ATOM 0 H GLU A 15 5.771 4.103 -1.011 1.00 0.00 H new ATOM 0 HA GLU A 15 8.085 2.632 -1.891 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.273 5.555 -2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.714 4.890 -2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.300 3.272 -4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.859 3.938 -3.375 1.00 0.00 H new ATOM 218 N GLY A 16 8.371 4.097 0.924 1.00 0.00 N ATOM 219 CA GLY A 16 9.241 4.153 2.096 1.00 0.00 C ATOM 220 C GLY A 16 9.325 2.814 2.838 1.00 0.00 C ATOM 221 O GLY A 16 9.960 2.749 3.886 1.00 0.00 O ATOM 0 H GLY A 16 7.390 4.268 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.241 4.455 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.874 4.919 2.779 1.00 0.00 H new ATOM 225 N MET A 17 8.666 1.767 2.324 1.00 0.00 N ATOM 226 CA MET A 17 8.494 0.453 2.943 1.00 0.00 C ATOM 227 C MET A 17 8.854 -0.682 1.966 1.00 0.00 C ATOM 228 O MET A 17 8.612 -1.849 2.275 1.00 0.00 O ATOM 229 CB MET A 17 7.037 0.310 3.428 1.00 0.00 C ATOM 230 CG MET A 17 6.589 1.411 4.398 1.00 0.00 C ATOM 231 SD MET A 17 7.418 1.395 6.010 1.00 0.00 S ATOM 232 CE MET A 17 6.973 3.054 6.586 1.00 0.00 C ATOM 0 H MET A 17 8.214 1.821 1.411 1.00 0.00 H new ATOM 0 HA MET A 17 9.172 0.374 3.793 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.375 0.312 2.562 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.921 -0.658 3.915 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.759 2.380 3.928 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.515 1.319 4.558 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.401 3.223 7.574 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.362 3.797 5.890 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.888 3.141 6.641 1.00 0.00 H new ATOM 242 N ILE A 18 9.415 -0.358 0.790 1.00 0.00 N ATOM 243 CA ILE A 18 9.806 -1.310 -0.253 1.00 0.00 C ATOM 244 C ILE A 18 10.758 -2.367 0.325 1.00 0.00 C ATOM 245 O ILE A 18 10.603 -3.549 0.030 1.00 0.00 O ATOM 246 CB ILE A 18 10.422 -0.535 -1.447 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.353 0.211 -2.273 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.274 -1.430 -2.363 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.630 -0.607 -3.347 1.00 0.00 C ATOM 0 H ILE A 18 9.614 0.609 0.534 1.00 0.00 H new ATOM 0 HA ILE A 18 8.933 -1.847 -0.624 1.00 0.00 H new ATOM 0 HB ILE A 18 11.085 0.205 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.606 0.609 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.828 1.065 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.679 -0.833 -3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.093 -1.863 -1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.654 -2.229 -2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.904 0.025 -3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.356 -0.983 -4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.115 -1.446 -2.880 1.00 0.00 H new