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+ -116:sc= 0.142 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.575 USER MOD Single : A 12 ASN : amide:sc= 1.2 K(o=1.2,f=-0.02) USER MOD Single : A 17 MET CE :methyl -121:sc= 0 (180deg=-0.184) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.413 -0.026 -0.765 1.00 0.00 N ATOM 2 CA SER A 1 -13.279 -1.485 -0.597 1.00 0.00 C ATOM 3 C SER A 1 -12.146 -1.785 0.378 1.00 0.00 C ATOM 4 O SER A 1 -11.318 -0.913 0.639 1.00 0.00 O ATOM 5 CB SER A 1 -13.048 -2.155 -1.958 1.00 0.00 C ATOM 6 OG SER A 1 -11.897 -1.621 -2.580 1.00 0.00 O ATOM 0 H1 SER A 1 -14.340 0.281 -0.408 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.660 0.455 -0.233 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.333 0.216 -1.773 1.00 0.00 H new ATOM 0 HA SER A 1 -14.201 -1.894 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.932 -3.231 -1.826 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.918 -2.004 -2.597 1.00 0.00 H new ATOM 0 HG SER A 1 -11.761 -2.058 -3.446 1.00 0.00 H new ATOM 12 N LEU A 2 -12.088 -3.020 0.891 1.00 0.00 N ATOM 13 CA LEU A 2 -10.946 -3.490 1.674 1.00 0.00 C ATOM 14 C LEU A 2 -9.671 -3.446 0.822 1.00 0.00 C ATOM 15 O LEU A 2 -8.598 -3.136 1.324 1.00 0.00 O ATOM 16 CB LEU A 2 -11.240 -4.914 2.188 1.00 0.00 C ATOM 17 CG LEU A 2 -10.694 -5.219 3.589 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.544 -6.287 4.291 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.273 -5.731 3.462 1.00 0.00 C ATOM 0 H LEU A 2 -12.826 -3.714 0.775 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.787 -2.839 2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.319 -5.068 2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.819 -5.633 1.485 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.725 -4.304 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.135 -6.484 5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.570 -5.931 4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.532 -7.205 3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.876 -5.951 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.266 -6.639 2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.654 -4.972 2.983 1.00 0.00 H new ATOM 31 N PHE A 3 -9.801 -3.674 -0.488 1.00 0.00 N ATOM 32 CA PHE A 3 -8.689 -3.530 -1.429 1.00 0.00 C ATOM 33 C PHE A 3 -8.197 -2.094 -1.467 1.00 0.00 C ATOM 34 O PHE A 3 -7.000 -1.843 -1.378 1.00 0.00 O ATOM 35 CB PHE A 3 -9.132 -3.945 -2.836 1.00 0.00 C ATOM 36 CG PHE A 3 -7.991 -4.416 -3.717 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.150 -3.475 -4.346 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.755 -5.792 -3.901 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.085 -3.906 -5.155 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.690 -6.222 -4.714 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.856 -5.280 -5.341 1.00 0.00 C ATOM 0 H PHE A 3 -10.677 -3.962 -0.924 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.878 -4.175 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.871 -4.743 -2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.626 -3.100 -3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.325 -2.419 -4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.392 -6.518 -3.418 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.443 -3.182 -5.634 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.513 -7.278 -4.857 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.040 -5.612 -5.965 1.00 0.00 H new ATOM 51 N GLY A 4 -9.146 -1.166 -1.577 1.00 0.00 N ATOM 52 CA GLY A 4 -8.909 0.261 -1.404 1.00 0.00 C ATOM 53 C GLY A 4 -8.151 0.544 -0.105 1.00 0.00 C ATOM 54 O GLY A 4 -7.149 1.252 -0.135 1.00 0.00 O ATOM 0 H GLY A 4 -10.117 -1.391 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.339 0.643 -2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.861 0.792 -1.395 1.00 0.00 H new ATOM 58 N ALA A 5 -8.601 -0.026 1.021 1.00 0.00 N ATOM 59 CA ALA A 5 -7.946 0.138 2.317 1.00 0.00 C ATOM 60 C ALA A 5 -6.526 -0.452 2.345 1.00 0.00 C ATOM 61 O ALA A 5 -5.664 0.117 3.008 1.00 0.00 O ATOM 62 CB ALA A 5 -8.818 -0.466 3.423 1.00 0.00 C ATOM 0 H ALA A 5 -9.433 -0.615 1.054 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.833 1.208 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.323 -0.340 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.783 0.040 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.968 -1.528 3.229 1.00 0.00 H new ATOM 68 N ILE A 6 -6.271 -1.556 1.630 1.00 0.00 N ATOM 69 CA ILE A 6 -4.967 -2.099 1.306 1.00 0.00 C ATOM 70 C ILE A 6 -4.212 -1.074 0.452 1.00 0.00 C ATOM 71 O ILE A 6 -3.431 -0.268 0.955 1.00 0.00 O ATOM 72 CB ILE A 6 -5.106 -3.552 0.790 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.601 -4.458 1.947 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.770 -4.102 0.281 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.192 -5.785 1.465 1.00 0.00 C ATOM 0 H ILE A 6 -7.026 -2.122 1.243 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.321 -2.235 2.173 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.817 -3.547 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.769 -4.662 2.621 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.354 -3.921 2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.908 -5.124 -0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.409 -3.480 -0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.041 -4.094 1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.519 -6.371 2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.044 -5.589 0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.434 -6.342 0.913 1.00 0.00 H new ATOM 87 N ALA A 7 -4.337 -1.219 -0.859 1.00 0.00 N ATOM 88 CA ALA A 7 -3.569 -0.536 -1.885 1.00 0.00 C ATOM 89 C ALA A 7 -3.503 0.979 -1.657 1.00 0.00 C ATOM 90 O ALA A 7 -2.422 1.543 -1.772 1.00 0.00 O ATOM 91 CB ALA A 7 -4.155 -0.873 -3.259 1.00 0.00 C ATOM 0 H ALA A 7 -5.023 -1.859 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.539 -0.889 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.583 -0.363 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.106 -1.950 -3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.194 -0.546 -3.301 1.00 0.00 H new ATOM 97 N GLY A 8 -4.591 1.635 -1.239 1.00 0.00 N ATOM 98 CA GLY A 8 -4.597 3.078 -1.014 1.00 0.00 C ATOM 99 C GLY A 8 -3.677 3.519 0.130 1.00 0.00 C ATOM 100 O GLY A 8 -3.132 4.622 0.077 1.00 0.00 O ATOM 0 H GLY A 8 -5.485 1.181 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.292 3.583 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.615 3.400 -0.796 1.00 0.00 H new ATOM 104 N PHE A 9 -3.468 2.675 1.150 1.00 0.00 N ATOM 105 CA PHE A 9 -2.468 2.926 2.190 1.00 0.00 C ATOM 106 C PHE A 9 -1.058 2.843 1.596 1.00 0.00 C ATOM 107 O PHE A 9 -0.177 3.613 1.979 1.00 0.00 O ATOM 108 CB PHE A 9 -2.663 1.937 3.360 1.00 0.00 C ATOM 109 CG PHE A 9 -1.393 1.353 3.957 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.597 2.128 4.821 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.986 0.047 3.618 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.584 1.593 5.365 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.197 -0.487 4.159 1.00 0.00 C ATOM 114 CZ PHE A 9 0.982 0.285 5.035 1.00 0.00 C ATOM 0 H PHE A 9 -3.985 1.805 1.275 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.597 3.933 2.586 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.213 2.446 4.152 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.290 1.115 3.014 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.894 3.137 5.067 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.584 -0.545 2.941 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.186 2.187 6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.503 -1.490 3.902 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.889 -0.126 5.453 1.00 0.00 H new ATOM 124 N ILE A 10 -0.845 1.910 0.665 1.00 0.00 N ATOM 125 CA ILE A 10 0.404 1.683 -0.011 1.00 0.00 C ATOM 126 C ILE A 10 0.686 2.877 -0.939 1.00 0.00 C ATOM 127 O ILE A 10 1.740 3.494 -0.797 1.00 0.00 O ATOM 128 CB ILE A 10 0.290 0.275 -0.643 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.906 -0.731 0.340 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.916 0.083 -2.010 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.481 -2.166 0.063 1.00 0.00 C ATOM 0 H ILE A 10 -1.580 1.272 0.359 1.00 0.00 H new ATOM 0 HA ILE A 10 1.291 1.655 0.622 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.775 0.122 -0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.993 -0.663 0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.618 -0.462 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.766 -0.946 -2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.449 0.763 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.984 0.293 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.948 -2.831 0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.603 -2.246 0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.793 -2.450 -0.942 1.00 0.00 H new ATOM 143 N GLU A 11 -0.245 3.230 -1.838 1.00 0.00 N ATOM 144 CA GLU A 11 -0.167 4.232 -2.910 1.00 0.00 C ATOM 145 C GLU A 11 -0.057 5.671 -2.360 1.00 0.00 C ATOM 146 O GLU A 11 -0.917 6.522 -2.579 1.00 0.00 O ATOM 147 CB GLU A 11 -1.397 4.067 -3.828 1.00 0.00 C ATOM 148 CG GLU A 11 -1.395 2.749 -4.619 1.00 0.00 C ATOM 149 CD GLU A 11 -2.718 2.541 -5.365 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.703 2.141 -4.702 1.00 0.00 O ATOM 151 OE2 GLU A 11 -2.730 2.774 -6.594 1.00 0.00 O ATOM 0 H GLU A 11 -1.159 2.777 -1.831 1.00 0.00 H new ATOM 0 HA GLU A 11 0.744 4.065 -3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.302 4.118 -3.223 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.434 4.902 -4.528 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.570 2.752 -5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.225 1.915 -3.938 1.00 0.00 H new ATOM 158 N ASN A 12 1.002 5.916 -1.589 1.00 0.00 N ATOM 159 CA ASN A 12 1.196 7.026 -0.669 1.00 0.00 C ATOM 160 C ASN A 12 2.637 6.990 -0.158 1.00 0.00 C ATOM 161 O ASN A 12 3.408 7.916 -0.387 1.00 0.00 O ATOM 162 CB ASN A 12 0.260 6.847 0.540 1.00 0.00 C ATOM 163 CG ASN A 12 -0.970 7.744 0.453 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.852 8.959 0.559 1.00 0.00 O ATOM 165 ND2 ASN A 12 -2.165 7.196 0.294 1.00 0.00 N ATOM 0 H ASN A 12 1.808 5.291 -1.595 1.00 0.00 H new ATOM 0 HA ASN A 12 0.987 7.967 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.055 5.806 0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.806 7.070 1.457 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.996 7.786 0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.254 6.184 0.207 1.00 0.00 H new ATOM 172 N GLY A 13 2.965 5.923 0.585 1.00 0.00 N ATOM 173 CA GLY A 13 4.172 5.810 1.395 1.00 0.00 C ATOM 174 C GLY A 13 4.806 4.421 1.349 1.00 0.00 C ATOM 175 O GLY A 13 5.878 4.243 1.923 1.00 0.00 O ATOM 0 H GLY A 13 2.375 5.093 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.900 6.545 1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.931 6.057 2.429 1.00 0.00 H new ATOM 179 N TRP A 14 4.195 3.466 0.630 1.00 0.00 N ATOM 180 CA TRP A 14 4.758 2.164 0.272 1.00 0.00 C ATOM 181 C TRP A 14 6.215 2.285 -0.108 1.00 0.00 C ATOM 182 O TRP A 14 7.044 1.499 0.337 1.00 0.00 O ATOM 183 CB TRP A 14 3.988 1.640 -0.944 1.00 0.00 C ATOM 184 CG TRP A 14 4.558 0.518 -1.755 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.132 -0.588 -1.252 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.607 0.364 -3.207 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.497 -1.439 -2.271 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.220 -0.889 -3.504 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.215 1.161 -4.304 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.458 -1.320 -4.819 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.438 0.736 -5.627 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.061 -0.498 -5.887 1.00 0.00 C ATOM 0 H TRP A 14 3.250 3.592 0.267 1.00 0.00 H new ATOM 0 HA TRP A 14 4.676 1.493 1.127 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.005 1.323 -0.595 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.831 2.482 -1.618 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.285 -0.781 -0.201 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.918 -2.358 -2.131 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.736 2.112 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.939 -2.269 -5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.128 1.363 -6.450 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.234 -0.813 -6.905 1.00 0.00 H new ATOM 203 N GLU A 15 6.502 3.284 -0.936 1.00 0.00 N ATOM 204 CA GLU A 15 7.812 3.404 -1.560 1.00 0.00 C ATOM 205 C GLU A 15 8.900 3.800 -0.548 1.00 0.00 C ATOM 206 O GLU A 15 10.080 3.596 -0.820 1.00 0.00 O ATOM 207 CB GLU A 15 7.734 4.372 -2.749 1.00 0.00 C ATOM 208 CG GLU A 15 6.832 3.806 -3.859 1.00 0.00 C ATOM 209 CD GLU A 15 6.707 4.774 -5.036 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.621 4.765 -5.890 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.694 5.507 -5.063 1.00 0.00 O ATOM 0 H GLU A 15 5.844 4.021 -1.190 1.00 0.00 H new ATOM 0 HA GLU A 15 8.107 2.426 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.346 5.334 -2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.734 4.551 -3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.239 2.857 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.842 3.598 -3.453 1.00 0.00 H new ATOM 218 N GLY A 16 8.516 4.276 0.645 1.00 0.00 N ATOM 219 CA GLY A 16 9.415 4.503 1.771 1.00 0.00 C ATOM 220 C GLY A 16 9.502 3.298 2.714 1.00 0.00 C ATOM 221 O GLY A 16 10.134 3.408 3.761 1.00 0.00 O ATOM 0 H GLY A 16 7.547 4.518 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.411 4.736 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.075 5.374 2.332 1.00 0.00 H new ATOM 225 N MET A 17 8.847 2.180 2.373 1.00 0.00 N ATOM 226 CA MET A 17 8.713 0.960 3.167 1.00 0.00 C ATOM 227 C MET A 17 8.957 -0.294 2.304 1.00 0.00 C ATOM 228 O MET A 17 8.534 -1.392 2.669 1.00 0.00 O ATOM 229 CB MET A 17 7.314 0.923 3.809 1.00 0.00 C ATOM 230 CG MET A 17 7.016 2.162 4.661 1.00 0.00 C ATOM 231 SD MET A 17 5.492 2.062 5.642 1.00 0.00 S ATOM 232 CE MET A 17 4.260 2.257 4.328 1.00 0.00 C ATOM 0 H MET A 17 8.367 2.103 1.476 1.00 0.00 H new ATOM 0 HA MET A 17 9.468 0.963 3.953 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.562 0.838 3.025 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.228 0.032 4.430 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.855 2.332 5.335 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.953 3.030 4.005 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.641 3.130 4.536 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.766 2.391 3.372 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.631 1.368 4.284 1.00 0.00 H new ATOM 242 N ILE A 18 9.586 -0.136 1.129 1.00 0.00 N ATOM 243 CA ILE A 18 9.870 -1.214 0.177 1.00 0.00 C ATOM 244 C ILE A 18 10.772 -2.285 0.815 1.00 0.00 C ATOM 245 O ILE A 18 10.598 -3.463 0.516 1.00 0.00 O ATOM 246 CB ILE A 18 10.471 -0.594 -1.113 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.389 0.085 -1.973 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.286 -1.583 -1.964 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.643 -0.804 -2.973 1.00 0.00 C ATOM 0 H ILE A 18 9.920 0.773 0.808 1.00 0.00 H new ATOM 0 HA ILE A 18 8.951 -1.731 -0.098 1.00 0.00 H new ATOM 0 HB ILE A 18 11.174 0.161 -0.761 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.655 0.533 -1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.856 0.900 -2.526 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.671 -1.072 -2.847 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.119 -1.969 -1.376 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.646 -2.410 -2.274 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.910 -0.206 -3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.354 -1.233 -3.679 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.134 -1.606 -2.438 1.00 0.00 H new