USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ -103:sc= 0.116 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.296 USER MOD Single : A 12 ASN : amide:sc= 0.527 K(o=0.53,f=-0.0049) USER MOD Single : A 17 MET CE :methyl 166:sc= -0.506 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.299 0.434 0.400 1.00 0.00 N ATOM 2 CA SER A 1 -13.133 -1.028 0.297 1.00 0.00 C ATOM 3 C SER A 1 -11.930 -1.461 1.128 1.00 0.00 C ATOM 4 O SER A 1 -11.081 -0.628 1.438 1.00 0.00 O ATOM 5 CB SER A 1 -12.973 -1.438 -1.173 1.00 0.00 C ATOM 6 OG SER A 1 -11.868 -0.767 -1.749 1.00 0.00 O ATOM 0 H1 SER A 1 -14.081 0.650 1.051 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.421 0.859 0.761 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.513 0.826 -0.539 1.00 0.00 H new ATOM 0 HA SER A 1 -14.020 -1.528 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.831 -2.516 -1.244 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.882 -1.199 -1.726 1.00 0.00 H new ATOM 0 HG SER A 1 -11.774 -1.037 -2.686 1.00 0.00 H new ATOM 12 N LEU A 2 -11.833 -2.754 1.460 1.00 0.00 N ATOM 13 CA LEU A 2 -10.633 -3.312 2.085 1.00 0.00 C ATOM 14 C LEU A 2 -9.441 -3.211 1.123 1.00 0.00 C ATOM 15 O LEU A 2 -8.317 -2.968 1.548 1.00 0.00 O ATOM 16 CB LEU A 2 -10.917 -4.766 2.510 1.00 0.00 C ATOM 17 CG LEU A 2 -10.334 -5.160 3.874 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.127 -6.313 4.506 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.899 -5.602 3.681 1.00 0.00 C ATOM 0 H LEU A 2 -12.577 -3.435 1.304 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.372 -2.743 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.996 -4.919 2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.516 -5.437 1.751 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.391 -4.297 4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.690 -6.569 5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.164 -6.007 4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.091 -7.182 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.473 -5.885 4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.869 -6.457 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.320 -4.783 3.255 1.00 0.00 H new ATOM 31 N PHE A 3 -9.698 -3.280 -0.189 1.00 0.00 N ATOM 32 CA PHE A 3 -8.697 -3.007 -1.223 1.00 0.00 C ATOM 33 C PHE A 3 -8.107 -1.608 -1.047 1.00 0.00 C ATOM 34 O PHE A 3 -6.895 -1.412 -1.101 1.00 0.00 O ATOM 35 CB PHE A 3 -9.342 -3.118 -2.609 1.00 0.00 C ATOM 36 CG PHE A 3 -8.382 -3.604 -3.675 1.00 0.00 C ATOM 37 CD1 PHE A 3 -8.065 -4.974 -3.763 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.776 -2.689 -4.558 1.00 0.00 C ATOM 39 CE1 PHE A 3 -7.150 -5.425 -4.731 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.864 -3.142 -5.527 1.00 0.00 C ATOM 41 CZ PHE A 3 -6.550 -4.510 -5.613 1.00 0.00 C ATOM 0 H PHE A 3 -10.614 -3.529 -0.564 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.895 -3.740 -1.130 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.190 -3.800 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.735 -2.144 -2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.525 -5.679 -3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.013 -1.637 -4.490 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.908 -6.476 -4.797 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.404 -2.439 -6.206 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.848 -4.857 -6.357 1.00 0.00 H new ATOM 51 N GLY A 4 -8.991 -0.647 -0.780 1.00 0.00 N ATOM 52 CA GLY A 4 -8.649 0.721 -0.412 1.00 0.00 C ATOM 53 C GLY A 4 -7.778 0.838 0.847 1.00 0.00 C ATOM 54 O GLY A 4 -7.106 1.853 1.000 1.00 0.00 O ATOM 0 H GLY A 4 -9.998 -0.808 -0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.126 1.189 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.569 1.284 -0.256 1.00 0.00 H new ATOM 58 N ALA A 5 -7.749 -0.171 1.729 1.00 0.00 N ATOM 59 CA ALA A 5 -6.845 -0.214 2.879 1.00 0.00 C ATOM 60 C ALA A 5 -5.551 -0.987 2.576 1.00 0.00 C ATOM 61 O ALA A 5 -4.567 -0.811 3.286 1.00 0.00 O ATOM 62 CB ALA A 5 -7.575 -0.835 4.076 1.00 0.00 C ATOM 0 H ALA A 5 -8.359 -0.986 1.661 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.551 0.809 3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.904 -0.868 4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.449 -0.232 4.322 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.892 -1.847 3.824 1.00 0.00 H new ATOM 68 N ILE A 6 -5.541 -1.842 1.546 1.00 0.00 N ATOM 69 CA ILE A 6 -4.400 -2.561 1.022 1.00 0.00 C ATOM 70 C ILE A 6 -3.709 -1.637 0.012 1.00 0.00 C ATOM 71 O ILE A 6 -2.872 -0.803 0.359 1.00 0.00 O ATOM 72 CB ILE A 6 -4.881 -3.936 0.511 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.405 -4.775 1.702 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.741 -4.707 -0.165 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.254 -5.957 1.248 1.00 0.00 C ATOM 0 H ILE A 6 -6.394 -2.056 1.030 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.636 -2.807 1.760 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.673 -3.766 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.560 -5.140 2.286 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.996 -4.138 2.360 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.111 -5.671 -0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.366 -4.133 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.934 -4.865 0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.598 -6.514 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.115 -5.593 0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.657 -6.611 0.612 1.00 0.00 H new ATOM 87 N ALA A 7 -4.084 -1.790 -1.255 1.00 0.00 N ATOM 88 CA ALA A 7 -3.576 -1.048 -2.392 1.00 0.00 C ATOM 89 C ALA A 7 -3.771 0.452 -2.179 1.00 0.00 C ATOM 90 O ALA A 7 -2.847 1.216 -2.426 1.00 0.00 O ATOM 91 CB ALA A 7 -4.283 -1.516 -3.667 1.00 0.00 C ATOM 0 H ALA A 7 -4.790 -2.475 -1.525 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.507 -1.235 -2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.900 -0.957 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.098 -2.580 -3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.355 -1.345 -3.572 1.00 0.00 H new ATOM 97 N GLY A 8 -4.937 0.882 -1.678 1.00 0.00 N ATOM 98 CA GLY A 8 -5.210 2.308 -1.496 1.00 0.00 C ATOM 99 C GLY A 8 -4.341 2.969 -0.419 1.00 0.00 C ATOM 100 O GLY A 8 -4.155 4.182 -0.466 1.00 0.00 O ATOM 0 H GLY A 8 -5.699 0.266 -1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.053 2.823 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.260 2.437 -1.233 1.00 0.00 H new ATOM 104 N PHE A 9 -3.772 2.195 0.516 1.00 0.00 N ATOM 105 CA PHE A 9 -2.693 2.660 1.382 1.00 0.00 C ATOM 106 C PHE A 9 -1.385 2.682 0.596 1.00 0.00 C ATOM 107 O PHE A 9 -0.698 3.703 0.591 1.00 0.00 O ATOM 108 CB PHE A 9 -2.576 1.748 2.616 1.00 0.00 C ATOM 109 CG PHE A 9 -1.195 1.694 3.251 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.660 2.830 3.886 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.420 0.521 3.150 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.630 2.785 4.444 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.879 0.484 3.689 1.00 0.00 C ATOM 114 CZ PHE A 9 1.403 1.615 4.338 1.00 0.00 C ATOM 0 H PHE A 9 -4.051 1.229 0.689 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.911 3.671 1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.291 2.085 3.367 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.867 0.737 2.330 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.241 3.738 3.945 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.824 -0.351 2.658 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.027 3.650 4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.474 -0.414 3.604 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.399 1.586 4.755 1.00 0.00 H new ATOM 124 N ILE A 10 -1.031 1.563 -0.048 1.00 0.00 N ATOM 125 CA ILE A 10 0.215 1.339 -0.737 1.00 0.00 C ATOM 126 C ILE A 10 0.431 2.449 -1.771 1.00 0.00 C ATOM 127 O ILE A 10 1.520 3.008 -1.826 1.00 0.00 O ATOM 128 CB ILE A 10 0.132 -0.102 -1.268 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.788 -1.030 -0.234 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.771 -0.339 -2.619 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.405 -2.489 -0.435 1.00 0.00 C ATOM 0 H ILE A 10 -1.651 0.754 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 10 1.108 1.405 -0.115 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.928 -0.309 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.872 -0.930 -0.297 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.496 -0.716 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.655 -1.386 -2.898 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.287 0.291 -3.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.831 -0.092 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.895 -3.101 0.322 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.676 -2.597 -0.345 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.721 -2.815 -1.426 1.00 0.00 H new ATOM 143 N GLU A 11 -0.603 2.862 -2.509 1.00 0.00 N ATOM 144 CA GLU A 11 -0.508 3.889 -3.546 1.00 0.00 C ATOM 145 C GLU A 11 -0.003 5.257 -3.020 1.00 0.00 C ATOM 146 O GLU A 11 0.182 6.195 -3.795 1.00 0.00 O ATOM 147 CB GLU A 11 -1.867 4.028 -4.258 1.00 0.00 C ATOM 148 CG GLU A 11 -2.191 2.858 -5.202 1.00 0.00 C ATOM 149 CD GLU A 11 -1.341 2.876 -6.474 1.00 0.00 C ATOM 150 OE1 GLU A 11 -0.207 2.353 -6.410 1.00 0.00 O ATOM 151 OE2 GLU A 11 -1.844 3.400 -7.493 1.00 0.00 O ATOM 0 H GLU A 11 -1.544 2.485 -2.400 1.00 0.00 H new ATOM 0 HA GLU A 11 0.248 3.560 -4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.654 4.107 -3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.875 4.957 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.031 1.917 -4.676 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.246 2.897 -5.474 1.00 0.00 H new ATOM 158 N ASN A 12 0.241 5.399 -1.710 1.00 0.00 N ATOM 159 CA ASN A 12 1.101 6.417 -1.112 1.00 0.00 C ATOM 160 C ASN A 12 2.161 5.765 -0.213 1.00 0.00 C ATOM 161 O ASN A 12 3.354 6.002 -0.384 1.00 0.00 O ATOM 162 CB ASN A 12 0.257 7.394 -0.281 1.00 0.00 C ATOM 163 CG ASN A 12 -0.352 8.565 -1.058 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.674 9.586 -0.465 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.535 8.470 -2.369 1.00 0.00 N ATOM 0 H ASN A 12 -0.175 4.780 -1.014 1.00 0.00 H new ATOM 0 HA ASN A 12 1.602 6.959 -1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.550 6.836 0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.880 7.796 0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.945 9.249 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.266 7.618 -2.861 1.00 0.00 H new ATOM 172 N GLY A 13 1.733 4.978 0.781 1.00 0.00 N ATOM 173 CA GLY A 13 2.570 4.518 1.883 1.00 0.00 C ATOM 174 C GLY A 13 3.474 3.335 1.544 1.00 0.00 C ATOM 175 O GLY A 13 4.258 2.921 2.396 1.00 0.00 O ATOM 0 H GLY A 13 0.773 4.639 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.191 5.348 2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.927 4.240 2.718 1.00 0.00 H new ATOM 179 N TRP A 14 3.389 2.797 0.322 1.00 0.00 N ATOM 180 CA TRP A 14 4.233 1.710 -0.153 1.00 0.00 C ATOM 181 C TRP A 14 5.697 2.079 -0.054 1.00 0.00 C ATOM 182 O TRP A 14 6.493 1.286 0.442 1.00 0.00 O ATOM 183 CB TRP A 14 3.887 1.415 -1.615 1.00 0.00 C ATOM 184 CG TRP A 14 4.597 0.321 -2.335 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.139 -0.755 -1.746 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.807 0.141 -3.765 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.688 -1.590 -2.694 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.547 -1.063 -3.961 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.458 0.879 -4.914 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.982 -1.478 -5.227 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.866 0.460 -6.194 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.637 -0.708 -6.351 1.00 0.00 C ATOM 0 H TRP A 14 2.715 3.116 -0.374 1.00 0.00 H new ATOM 0 HA TRP A 14 4.055 0.831 0.467 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.820 1.195 -1.659 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.047 2.334 -2.179 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.144 -0.940 -0.682 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.139 -2.481 -2.486 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.869 1.779 -4.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.573 -2.375 -5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.586 1.038 -7.062 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.963 -1.012 -7.335 1.00 0.00 H new ATOM 203 N GLU A 15 6.049 3.266 -0.556 1.00 0.00 N ATOM 204 CA GLU A 15 7.448 3.558 -0.846 1.00 0.00 C ATOM 205 C GLU A 15 8.270 3.634 0.444 1.00 0.00 C ATOM 206 O GLU A 15 9.409 3.173 0.482 1.00 0.00 O ATOM 207 CB GLU A 15 7.587 4.846 -1.671 1.00 0.00 C ATOM 208 CG GLU A 15 6.907 4.734 -3.043 1.00 0.00 C ATOM 209 CD GLU A 15 7.222 5.952 -3.917 1.00 0.00 C ATOM 210 OE1 GLU A 15 6.599 7.010 -3.676 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.089 5.812 -4.808 1.00 0.00 O ATOM 0 H GLU A 15 5.398 4.023 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 15 7.844 2.739 -1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.151 5.678 -1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.644 5.074 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.242 3.826 -3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.829 4.646 -2.912 1.00 0.00 H new ATOM 218 N GLY A 16 7.653 4.119 1.528 1.00 0.00 N ATOM 219 CA GLY A 16 8.241 4.163 2.861 1.00 0.00 C ATOM 220 C GLY A 16 8.269 2.803 3.566 1.00 0.00 C ATOM 221 O GLY A 16 8.635 2.759 4.737 1.00 0.00 O ATOM 0 H GLY A 16 6.707 4.500 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.259 4.545 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.679 4.868 3.473 1.00 0.00 H new ATOM 225 N MET A 17 7.856 1.723 2.889 1.00 0.00 N ATOM 226 CA MET A 17 7.794 0.355 3.400 1.00 0.00 C ATOM 227 C MET A 17 8.405 -0.648 2.402 1.00 0.00 C ATOM 228 O MET A 17 8.197 -1.853 2.546 1.00 0.00 O ATOM 229 CB MET A 17 6.330 -0.001 3.735 1.00 0.00 C ATOM 230 CG MET A 17 5.712 0.814 4.884 1.00 0.00 C ATOM 231 SD MET A 17 5.821 0.093 6.552 1.00 0.00 S ATOM 232 CE MET A 17 7.614 0.019 6.824 1.00 0.00 C ATOM 0 H MET A 17 7.541 1.788 1.921 1.00 0.00 H new ATOM 0 HA MET A 17 8.389 0.291 4.311 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.723 0.141 2.841 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.278 -1.059 3.991 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.193 1.792 4.904 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.660 0.981 4.654 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.815 -0.163 7.880 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.039 -0.789 6.229 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.066 0.965 6.527 1.00 0.00 H new ATOM 242 N ILE A 18 9.131 -0.182 1.371 1.00 0.00 N ATOM 243 CA ILE A 18 9.777 -1.046 0.376 1.00 0.00 C ATOM 244 C ILE A 18 10.812 -1.961 1.051 1.00 0.00 C ATOM 245 O ILE A 18 10.929 -3.121 0.663 1.00 0.00 O ATOM 246 CB ILE A 18 10.397 -0.175 -0.746 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.317 0.497 -1.614 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.373 -0.951 -1.646 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.711 -0.357 -2.732 1.00 0.00 C ATOM 0 H ILE A 18 9.285 0.813 1.206 1.00 0.00 H new ATOM 0 HA ILE A 18 9.035 -1.698 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 18 10.967 0.595 -0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.509 0.826 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.748 1.392 -2.063 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.772 -0.284 -2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.192 -1.342 -1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.848 -1.778 -2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.964 0.226 -3.271 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.497 -0.666 -3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.239 -1.240 -2.300 1.00 0.00 H new