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= 0.145 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.587 USER MOD Single : A 12 ASN : amide:sc= 0.632 K(o=0.63,f=-0.014) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.534 0.134 -0.316 1.00 0.00 N ATOM 2 CA SER A 1 -13.408 -1.329 -0.195 1.00 0.00 C ATOM 3 C SER A 1 -12.212 -1.665 0.687 1.00 0.00 C ATOM 4 O SER A 1 -11.356 -0.809 0.911 1.00 0.00 O ATOM 5 CB SER A 1 -13.298 -1.971 -1.585 1.00 0.00 C ATOM 6 OG SER A 1 -12.185 -1.449 -2.283 1.00 0.00 O ATOM 0 H1 SER A 1 -14.404 0.448 0.160 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.712 0.591 0.128 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.575 0.397 -1.321 1.00 0.00 H new ATOM 0 HA SER A 1 -14.300 -1.739 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.199 -3.052 -1.486 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.210 -1.785 -2.152 1.00 0.00 H new ATOM 0 HG SER A 1 -12.127 -1.869 -3.167 1.00 0.00 H new ATOM 12 N LEU A 2 -12.135 -2.911 1.170 1.00 0.00 N ATOM 13 CA LEU A 2 -10.956 -3.410 1.875 1.00 0.00 C ATOM 14 C LEU A 2 -9.730 -3.360 0.956 1.00 0.00 C ATOM 15 O LEU A 2 -8.625 -3.065 1.398 1.00 0.00 O ATOM 16 CB LEU A 2 -11.241 -4.844 2.361 1.00 0.00 C ATOM 17 CG LEU A 2 -10.526 -5.228 3.666 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.377 -6.199 4.497 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.205 -5.896 3.328 1.00 0.00 C ATOM 0 H LEU A 2 -12.886 -3.596 1.082 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.740 -2.782 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.316 -4.959 2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.945 -5.544 1.580 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.361 -4.323 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.847 -6.454 5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.328 -5.728 4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.561 -7.106 3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.691 -6.172 4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.391 -6.791 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.583 -5.205 2.758 1.00 0.00 H new ATOM 31 N PHE A 3 -9.946 -3.569 -0.346 1.00 0.00 N ATOM 32 CA PHE A 3 -8.897 -3.415 -1.353 1.00 0.00 C ATOM 33 C PHE A 3 -8.424 -1.973 -1.420 1.00 0.00 C ATOM 34 O PHE A 3 -7.227 -1.709 -1.441 1.00 0.00 O ATOM 35 CB PHE A 3 -9.415 -3.837 -2.732 1.00 0.00 C ATOM 36 CG PHE A 3 -8.320 -4.373 -3.636 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.467 -3.480 -4.315 1.00 0.00 C ATOM 38 CD2 PHE A 3 -8.128 -5.761 -3.773 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.430 -3.973 -5.127 1.00 0.00 C ATOM 40 CE2 PHE A 3 -7.092 -6.253 -4.587 1.00 0.00 C ATOM 41 CZ PHE A 3 -6.243 -5.359 -5.264 1.00 0.00 C ATOM 0 H PHE A 3 -10.849 -3.848 -0.728 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.061 -4.053 -1.066 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.183 -4.601 -2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.890 -2.982 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.610 -2.415 -4.212 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.777 -6.449 -3.252 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.777 -3.286 -5.645 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.948 -7.318 -4.692 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.448 -5.738 -5.889 1.00 0.00 H new ATOM 51 N GLY A 4 -9.387 -1.052 -1.433 1.00 0.00 N ATOM 52 CA GLY A 4 -9.151 0.373 -1.256 1.00 0.00 C ATOM 53 C GLY A 4 -8.283 0.648 -0.026 1.00 0.00 C ATOM 54 O GLY A 4 -7.311 1.385 -0.140 1.00 0.00 O ATOM 0 H GLY A 4 -10.371 -1.284 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.664 0.775 -2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.105 0.891 -1.153 1.00 0.00 H new ATOM 58 N ALA A 5 -8.599 0.046 1.130 1.00 0.00 N ATOM 59 CA ALA A 5 -7.797 0.196 2.344 1.00 0.00 C ATOM 60 C ALA A 5 -6.368 -0.345 2.170 1.00 0.00 C ATOM 61 O ALA A 5 -5.428 0.309 2.613 1.00 0.00 O ATOM 62 CB ALA A 5 -8.505 -0.461 3.536 1.00 0.00 C ATOM 0 H ALA A 5 -9.415 -0.555 1.245 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.700 1.263 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.896 -0.341 4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.474 0.013 3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.648 -1.522 3.334 1.00 0.00 H new ATOM 68 N ILE A 6 -6.199 -1.503 1.514 1.00 0.00 N ATOM 69 CA ILE A 6 -4.950 -2.060 1.025 1.00 0.00 C ATOM 70 C ILE A 6 -4.254 -1.034 0.121 1.00 0.00 C ATOM 71 O ILE A 6 -3.376 -0.284 0.550 1.00 0.00 O ATOM 72 CB ILE A 6 -5.166 -3.503 0.509 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.572 -4.417 1.694 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.885 -4.060 -0.120 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.133 -5.774 1.261 1.00 0.00 C ATOM 0 H ILE A 6 -6.992 -2.109 1.302 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.215 -2.221 1.814 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.951 -3.480 -0.247 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.702 -4.580 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.318 -3.902 2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.065 -5.075 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.588 -3.430 -0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.089 -4.071 0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.395 -6.358 2.143 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.023 -5.622 0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.382 -6.310 0.681 1.00 0.00 H new ATOM 87 N ALA A 7 -4.526 -1.132 -1.173 1.00 0.00 N ATOM 88 CA ALA A 7 -3.917 -0.364 -2.248 1.00 0.00 C ATOM 89 C ALA A 7 -3.805 1.130 -1.916 1.00 0.00 C ATOM 90 O ALA A 7 -2.760 1.714 -2.169 1.00 0.00 O ATOM 91 CB ALA A 7 -4.712 -0.582 -3.538 1.00 0.00 C ATOM 0 H ALA A 7 -5.222 -1.792 -1.521 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.896 -0.722 -2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.259 -0.008 -4.346 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.704 -1.641 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.741 -0.252 -3.392 1.00 0.00 H new ATOM 97 N GLY A 8 -4.828 1.750 -1.317 1.00 0.00 N ATOM 98 CA GLY A 8 -4.818 3.173 -0.994 1.00 0.00 C ATOM 99 C GLY A 8 -3.820 3.544 0.104 1.00 0.00 C ATOM 100 O GLY A 8 -3.338 4.675 0.104 1.00 0.00 O ATOM 0 H GLY A 8 -5.687 1.273 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.582 3.740 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.818 3.473 -0.681 1.00 0.00 H new ATOM 104 N PHE A 9 -3.472 2.621 1.013 1.00 0.00 N ATOM 105 CA PHE A 9 -2.313 2.802 1.883 1.00 0.00 C ATOM 106 C PHE A 9 -1.041 2.713 1.043 1.00 0.00 C ATOM 107 O PHE A 9 -0.185 3.593 1.146 1.00 0.00 O ATOM 108 CB PHE A 9 -2.307 1.761 3.021 1.00 0.00 C ATOM 109 CG PHE A 9 -0.923 1.385 3.526 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.163 2.309 4.268 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.362 0.138 3.185 1.00 0.00 C ATOM 112 CE1 PHE A 9 1.138 1.980 4.688 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.945 -0.184 3.592 1.00 0.00 C ATOM 114 CZ PHE A 9 1.696 0.736 4.345 1.00 0.00 C ATOM 0 H PHE A 9 -3.977 1.747 1.160 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.363 3.785 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.891 2.150 3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.810 0.859 2.673 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.581 3.274 4.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.937 -0.572 2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.709 2.684 5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.373 -1.139 3.326 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.699 0.488 4.659 1.00 0.00 H new ATOM 124 N ILE A 10 -0.906 1.661 0.226 1.00 0.00 N ATOM 125 CA ILE A 10 0.263 1.365 -0.563 1.00 0.00 C ATOM 126 C ILE A 10 0.583 2.562 -1.467 1.00 0.00 C ATOM 127 O ILE A 10 1.730 2.990 -1.492 1.00 0.00 O ATOM 128 CB ILE A 10 -0.018 0.011 -1.241 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.578 -1.103 -0.365 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.511 -0.120 -2.653 1.00 0.00 C ATOM 131 CD1 ILE A 10 -0.052 -2.464 -0.631 1.00 0.00 C ATOM 0 H ILE A 10 -1.649 0.973 0.102 1.00 0.00 H new ATOM 0 HA ILE A 10 1.186 1.240 0.004 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.101 -0.069 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.652 -1.164 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.443 -0.844 0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.264 -1.107 -3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.057 0.644 -3.284 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.593 0.008 -2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.408 -3.211 0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.122 -2.416 -0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.106 -2.740 -1.673 1.00 0.00 H new ATOM 143 N GLU A 11 -0.410 3.190 -2.102 1.00 0.00 N ATOM 144 CA GLU A 11 -0.220 4.317 -3.018 1.00 0.00 C ATOM 145 C GLU A 11 0.473 5.543 -2.372 1.00 0.00 C ATOM 146 O GLU A 11 0.742 6.533 -3.054 1.00 0.00 O ATOM 147 CB GLU A 11 -1.575 4.710 -3.637 1.00 0.00 C ATOM 148 CG GLU A 11 -2.081 3.719 -4.699 1.00 0.00 C ATOM 149 CD GLU A 11 -1.310 3.826 -6.017 1.00 0.00 C ATOM 150 OE1 GLU A 11 -0.216 3.224 -6.089 1.00 0.00 O ATOM 151 OE2 GLU A 11 -1.833 4.494 -6.937 1.00 0.00 O ATOM 0 H GLU A 11 -1.388 2.924 -1.991 1.00 0.00 H new ATOM 0 HA GLU A 11 0.464 3.980 -3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.318 4.789 -2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.485 5.698 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.995 2.703 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.139 3.901 -4.885 1.00 0.00 H new ATOM 158 N ASN A 12 0.791 5.505 -1.072 1.00 0.00 N ATOM 159 CA ASN A 12 1.796 6.349 -0.427 1.00 0.00 C ATOM 160 C ASN A 12 2.806 5.494 0.351 1.00 0.00 C ATOM 161 O ASN A 12 4.010 5.594 0.126 1.00 0.00 O ATOM 162 CB ASN A 12 1.115 7.344 0.525 1.00 0.00 C ATOM 163 CG ASN A 12 0.653 8.661 -0.106 1.00 0.00 C ATOM 164 OD1 ASN A 12 0.500 9.652 0.597 1.00 0.00 O ATOM 165 ND2 ASN A 12 0.412 8.728 -1.408 1.00 0.00 N ATOM 0 H ASN A 12 0.339 4.863 -0.421 1.00 0.00 H new ATOM 0 HA ASN A 12 2.330 6.899 -1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.250 6.855 0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.807 7.574 1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.099 9.605 -1.824 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.540 7.903 -1.993 1.00 0.00 H new ATOM 172 N GLY A 13 2.332 4.686 1.305 1.00 0.00 N ATOM 173 CA GLY A 13 3.159 4.041 2.320 1.00 0.00 C ATOM 174 C GLY A 13 3.890 2.789 1.837 1.00 0.00 C ATOM 175 O GLY A 13 4.697 2.246 2.588 1.00 0.00 O ATOM 0 H GLY A 13 1.341 4.460 1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.895 4.759 2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.529 3.774 3.169 1.00 0.00 H new ATOM 179 N TRP A 14 3.641 2.340 0.602 1.00 0.00 N ATOM 180 CA TRP A 14 4.340 1.226 -0.029 1.00 0.00 C ATOM 181 C TRP A 14 5.831 1.460 -0.034 1.00 0.00 C ATOM 182 O TRP A 14 6.604 0.603 0.397 1.00 0.00 O ATOM 183 CB TRP A 14 3.863 1.121 -1.477 1.00 0.00 C ATOM 184 CG TRP A 14 4.449 0.100 -2.386 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.830 -1.126 -2.009 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.679 0.166 -3.822 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.213 -1.858 -3.111 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.182 -1.093 -4.257 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.525 1.170 -4.795 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.529 -1.341 -5.594 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.861 0.935 -6.142 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.364 -0.317 -6.542 1.00 0.00 C ATOM 0 H TRP A 14 2.928 2.755 0.002 1.00 0.00 H new ATOM 0 HA TRP A 14 4.129 0.313 0.528 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.787 0.951 -1.451 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.021 2.095 -1.941 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.836 -1.488 -0.991 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.485 -2.841 -3.083 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.143 2.137 -4.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.917 -2.304 -5.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.732 1.720 -6.872 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.623 -0.491 -7.576 1.00 0.00 H new ATOM 203 N GLU A 15 6.230 2.614 -0.566 1.00 0.00 N ATOM 204 CA GLU A 15 7.624 2.799 -0.922 1.00 0.00 C ATOM 205 C GLU A 15 8.482 2.945 0.341 1.00 0.00 C ATOM 206 O GLU A 15 9.649 2.565 0.334 1.00 0.00 O ATOM 207 CB GLU A 15 7.788 3.996 -1.870 1.00 0.00 C ATOM 208 CG GLU A 15 7.051 3.775 -3.200 1.00 0.00 C ATOM 209 CD GLU A 15 7.377 4.884 -4.205 1.00 0.00 C ATOM 210 OE1 GLU A 15 6.781 5.975 -4.069 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.224 4.628 -5.089 1.00 0.00 O ATOM 0 H GLU A 15 5.622 3.411 -0.754 1.00 0.00 H new ATOM 0 HA GLU A 15 7.973 1.915 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.407 4.896 -1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.847 4.163 -2.065 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.331 2.808 -3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.976 3.746 -3.023 1.00 0.00 H new ATOM 218 N GLY A 16 7.867 3.383 1.448 1.00 0.00 N ATOM 219 CA GLY A 16 8.447 3.407 2.786 1.00 0.00 C ATOM 220 C GLY A 16 8.440 2.042 3.482 1.00 0.00 C ATOM 221 O GLY A 16 8.667 1.991 4.690 1.00 0.00 O ATOM 0 H GLY A 16 6.913 3.744 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.474 3.767 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.897 4.121 3.399 1.00 0.00 H new ATOM 225 N MET A 17 8.134 0.958 2.755 1.00 0.00 N ATOM 226 CA MET A 17 8.374 -0.421 3.172 1.00 0.00 C ATOM 227 C MET A 17 9.208 -1.211 2.158 1.00 0.00 C ATOM 228 O MET A 17 9.659 -2.319 2.449 1.00 0.00 O ATOM 229 CB MET A 17 7.032 -1.126 3.433 1.00 0.00 C ATOM 230 CG MET A 17 6.181 -0.426 4.496 1.00 0.00 C ATOM 231 SD MET A 17 6.770 -0.648 6.196 1.00 0.00 S ATOM 232 CE MET A 17 6.132 0.879 6.930 1.00 0.00 C ATOM 0 H MET A 17 7.700 1.024 1.834 1.00 0.00 H new ATOM 0 HA MET A 17 8.957 -0.386 4.092 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.468 -1.177 2.501 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.223 -2.152 3.747 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.148 0.640 4.273 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.159 -0.798 4.428 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.402 0.916 7.985 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.563 1.738 6.415 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.047 0.904 6.832 1.00 0.00 H new ATOM 242 N ILE A 18 9.410 -0.651 0.967 1.00 0.00 N ATOM 243 CA ILE A 18 10.186 -1.241 -0.120 1.00 0.00 C ATOM 244 C ILE A 18 11.688 -1.136 0.161 1.00 0.00 C ATOM 245 O ILE A 18 12.448 -2.000 -0.269 1.00 0.00 O ATOM 246 CB ILE A 18 9.778 -0.546 -1.434 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.392 -1.081 -1.855 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.820 -0.657 -2.559 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.445 -2.337 -2.739 1.00 0.00 C ATOM 0 H ILE A 18 9.023 0.261 0.724 1.00 0.00 H new ATOM 0 HA ILE A 18 9.973 -2.306 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 18 9.723 0.526 -1.247 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.814 -1.305 -0.959 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.859 -0.295 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.453 -0.141 -3.447 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.755 -0.201 -2.235 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.991 -1.707 -2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.431 -2.648 -2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.994 -2.115 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.948 -3.140 -2.200 1.00 0.00 H new