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+ -110:sc= 0.143 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.623 USER MOD Single : A 12 ASN : amide:sc= 0.72 K(o=0.72,f=-0.065) USER MOD Single : A 17 MET CE :methyl -172:sc=-0.00234 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.374 0.270 -1.964 1.00 0.00 N ATOM 2 CA SER A 1 -13.315 -1.176 -1.682 1.00 0.00 C ATOM 3 C SER A 1 -12.394 -1.430 -0.492 1.00 0.00 C ATOM 4 O SER A 1 -11.588 -0.568 -0.145 1.00 0.00 O ATOM 5 CB SER A 1 -12.860 -1.941 -2.933 1.00 0.00 C ATOM 6 OG SER A 1 -11.620 -1.443 -3.391 1.00 0.00 O ATOM 0 H1 SER A 1 -14.315 0.635 -1.713 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.650 0.763 -1.403 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.198 0.434 -2.976 1.00 0.00 H new ATOM 0 HA SER A 1 -14.308 -1.541 -1.421 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.771 -3.003 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.610 -1.845 -3.718 1.00 0.00 H new ATOM 0 HG SER A 1 -11.342 -1.941 -4.188 1.00 0.00 H new ATOM 12 N LEU A 2 -12.490 -2.621 0.110 1.00 0.00 N ATOM 13 CA LEU A 2 -11.522 -3.096 1.100 1.00 0.00 C ATOM 14 C LEU A 2 -10.117 -3.128 0.504 1.00 0.00 C ATOM 15 O LEU A 2 -9.142 -2.786 1.164 1.00 0.00 O ATOM 16 CB LEU A 2 -11.948 -4.495 1.556 1.00 0.00 C ATOM 17 CG LEU A 2 -11.252 -4.939 2.856 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.233 -5.644 3.802 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.117 -5.894 2.509 1.00 0.00 C ATOM 0 H LEU A 2 -13.243 -3.282 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.501 -2.419 1.954 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.028 -4.510 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.725 -5.213 0.767 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.868 -4.053 3.362 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.710 -5.945 4.710 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.044 -4.963 4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.643 -6.526 3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.618 -6.214 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.520 -6.765 1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.400 -5.388 1.863 1.00 0.00 H new ATOM 31 N PHE A 3 -10.037 -3.491 -0.776 1.00 0.00 N ATOM 32 CA PHE A 3 -8.791 -3.441 -1.537 1.00 0.00 C ATOM 33 C PHE A 3 -8.251 -2.021 -1.592 1.00 0.00 C ATOM 34 O PHE A 3 -7.074 -1.797 -1.341 1.00 0.00 O ATOM 35 CB PHE A 3 -9.017 -3.953 -2.961 1.00 0.00 C ATOM 36 CG PHE A 3 -7.778 -4.592 -3.556 1.00 0.00 C ATOM 37 CD1 PHE A 3 -6.819 -3.795 -4.212 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.558 -5.975 -3.411 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.651 -4.382 -4.730 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.388 -6.560 -3.928 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.435 -5.764 -4.589 1.00 0.00 C ATOM 0 H PHE A 3 -10.835 -3.828 -1.314 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.063 -4.078 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.829 -4.680 -2.957 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.334 -3.125 -3.595 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.981 -2.732 -4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.288 -6.587 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.919 -3.771 -5.237 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.221 -7.621 -3.817 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.538 -6.214 -4.988 1.00 0.00 H new ATOM 51 N GLY A 4 -9.138 -1.073 -1.887 1.00 0.00 N ATOM 52 CA GLY A 4 -8.879 0.355 -1.766 1.00 0.00 C ATOM 53 C GLY A 4 -8.315 0.723 -0.391 1.00 0.00 C ATOM 54 O GLY A 4 -7.323 1.442 -0.329 1.00 0.00 O ATOM 0 H GLY A 4 -10.077 -1.284 -2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.176 0.662 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.803 0.907 -1.938 1.00 0.00 H new ATOM 58 N ALA A 5 -8.903 0.220 0.703 1.00 0.00 N ATOM 59 CA ALA A 5 -8.391 0.466 2.052 1.00 0.00 C ATOM 60 C ALA A 5 -7.002 -0.152 2.291 1.00 0.00 C ATOM 61 O ALA A 5 -6.265 0.348 3.136 1.00 0.00 O ATOM 62 CB ALA A 5 -9.398 -0.028 3.098 1.00 0.00 C ATOM 0 H ALA A 5 -9.739 -0.363 0.676 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.266 1.544 2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.006 0.160 4.098 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.342 0.502 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.562 -1.098 2.968 1.00 0.00 H new ATOM 68 N ILE A 6 -6.628 -1.210 1.559 1.00 0.00 N ATOM 69 CA ILE A 6 -5.295 -1.760 1.455 1.00 0.00 C ATOM 70 C ILE A 6 -4.473 -0.840 0.542 1.00 0.00 C ATOM 71 O ILE A 6 -3.781 0.069 0.998 1.00 0.00 O ATOM 72 CB ILE A 6 -5.376 -3.264 1.106 1.00 0.00 C ATOM 73 CG1 ILE A 6 -6.089 -4.013 2.258 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.976 -3.851 0.913 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.450 -5.453 1.905 1.00 0.00 C ATOM 0 H ILE A 6 -7.300 -1.728 0.993 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.744 -1.769 2.395 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.934 -3.380 0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.445 -4.012 3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.997 -3.473 2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.056 -4.910 0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.471 -3.328 0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.402 -3.734 1.832 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.947 -5.922 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.119 -5.460 1.044 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.543 -6.007 1.664 1.00 0.00 H new ATOM 87 N ALA A 7 -4.458 -1.168 -0.744 1.00 0.00 N ATOM 88 CA ALA A 7 -3.641 -0.587 -1.797 1.00 0.00 C ATOM 89 C ALA A 7 -3.642 0.948 -1.766 1.00 0.00 C ATOM 90 O ALA A 7 -2.576 1.542 -1.857 1.00 0.00 O ATOM 91 CB ALA A 7 -4.121 -1.116 -3.151 1.00 0.00 C ATOM 0 H ALA A 7 -5.065 -1.905 -1.103 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.606 -0.888 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.513 -0.685 -3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.028 -2.202 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.164 -0.839 -3.301 1.00 0.00 H new ATOM 97 N GLY A 8 -4.789 1.600 -1.542 1.00 0.00 N ATOM 98 CA GLY A 8 -4.883 3.059 -1.512 1.00 0.00 C ATOM 99 C GLY A 8 -4.263 3.697 -0.263 1.00 0.00 C ATOM 100 O GLY A 8 -4.025 4.905 -0.261 1.00 0.00 O ATOM 0 H GLY A 8 -5.678 1.127 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.391 3.463 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.933 3.347 -1.572 1.00 0.00 H new ATOM 104 N PHE A 9 -3.975 2.914 0.786 1.00 0.00 N ATOM 105 CA PHE A 9 -3.088 3.312 1.878 1.00 0.00 C ATOM 106 C PHE A 9 -1.631 3.103 1.454 1.00 0.00 C ATOM 107 O PHE A 9 -0.789 3.956 1.731 1.00 0.00 O ATOM 108 CB PHE A 9 -3.447 2.534 3.165 1.00 0.00 C ATOM 109 CG PHE A 9 -2.284 1.916 3.927 1.00 0.00 C ATOM 110 CD1 PHE A 9 -1.366 2.735 4.614 1.00 0.00 C ATOM 111 CD2 PHE A 9 -2.101 0.519 3.922 1.00 0.00 C ATOM 112 CE1 PHE A 9 -0.270 2.161 5.282 1.00 0.00 C ATOM 113 CE2 PHE A 9 -1.009 -0.055 4.596 1.00 0.00 C ATOM 114 CZ PHE A 9 -0.091 0.767 5.275 1.00 0.00 C ATOM 0 H PHE A 9 -4.358 1.975 0.897 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.218 4.371 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.975 3.210 3.837 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.144 1.739 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.505 3.806 4.627 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.803 -0.113 3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.436 2.792 5.801 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.875 -1.127 4.593 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.750 0.327 5.790 1.00 0.00 H new ATOM 124 N ILE A 10 -1.331 2.004 0.761 1.00 0.00 N ATOM 125 CA ILE A 10 -0.009 1.641 0.292 1.00 0.00 C ATOM 126 C ILE A 10 0.536 2.682 -0.710 1.00 0.00 C ATOM 127 O ILE A 10 1.635 3.201 -0.494 1.00 0.00 O ATOM 128 CB ILE A 10 -0.113 0.170 -0.180 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.439 -0.742 0.923 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.574 -0.145 -1.493 1.00 0.00 C ATOM 131 CD1 ILE A 10 -0.031 -2.187 0.797 1.00 0.00 C ATOM 0 H ILE A 10 -2.040 1.317 0.504 1.00 0.00 H new ATOM 0 HA ILE A 10 0.759 1.672 1.064 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.172 -0.007 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.528 -0.717 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.136 -0.351 1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.440 -1.200 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.139 0.463 -2.286 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.638 0.075 -1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.394 -2.780 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.119 -2.222 0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.295 -2.594 -0.160 1.00 0.00 H new ATOM 143 N GLU A 11 -0.225 3.002 -1.767 1.00 0.00 N ATOM 144 CA GLU A 11 0.112 3.843 -2.924 1.00 0.00 C ATOM 145 C GLU A 11 0.302 5.319 -2.527 1.00 0.00 C ATOM 146 O GLU A 11 -0.460 6.200 -2.921 1.00 0.00 O ATOM 147 CB GLU A 11 -0.990 3.680 -3.995 1.00 0.00 C ATOM 148 CG GLU A 11 -1.016 2.284 -4.638 1.00 0.00 C ATOM 149 CD GLU A 11 -2.218 2.116 -5.574 1.00 0.00 C ATOM 150 OE1 GLU A 11 -2.067 2.446 -6.771 1.00 0.00 O ATOM 151 OE2 GLU A 11 -3.274 1.650 -5.087 1.00 0.00 O ATOM 0 H GLU A 11 -1.178 2.646 -1.840 1.00 0.00 H new ATOM 0 HA GLU A 11 1.067 3.516 -3.335 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.960 3.880 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.842 4.428 -4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.094 2.123 -5.197 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.053 1.524 -3.858 1.00 0.00 H new ATOM 158 N ASN A 12 1.319 5.574 -1.703 1.00 0.00 N ATOM 159 CA ASN A 12 1.563 6.812 -0.974 1.00 0.00 C ATOM 160 C ASN A 12 3.025 6.885 -0.543 1.00 0.00 C ATOM 161 O ASN A 12 3.691 7.895 -0.760 1.00 0.00 O ATOM 162 CB ASN A 12 0.733 6.811 0.317 1.00 0.00 C ATOM 163 CG ASN A 12 -0.736 7.139 0.070 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.084 8.243 -0.334 1.00 0.00 O ATOM 165 ND2 ASN A 12 -1.603 6.177 0.339 1.00 0.00 N ATOM 0 H ASN A 12 2.038 4.875 -1.518 1.00 0.00 H new ATOM 0 HA ASN A 12 1.303 7.648 -1.623 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.808 5.833 0.792 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.151 7.537 1.014 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.602 6.340 0.212 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.273 5.272 0.673 1.00 0.00 H new ATOM 172 N GLY A 13 3.471 5.840 0.162 1.00 0.00 N ATOM 173 CA GLY A 13 4.769 5.791 0.814 1.00 0.00 C ATOM 174 C GLY A 13 5.157 4.390 1.290 1.00 0.00 C ATOM 175 O GLY A 13 6.147 4.266 2.014 1.00 0.00 O ATOM 0 H GLY A 13 2.922 4.990 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.529 6.155 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.764 6.468 1.668 1.00 0.00 H new ATOM 179 N TRP A 14 4.424 3.331 0.898 1.00 0.00 N ATOM 180 CA TRP A 14 4.830 1.953 1.179 1.00 0.00 C ATOM 181 C TRP A 14 6.197 1.635 0.586 1.00 0.00 C ATOM 182 O TRP A 14 6.866 0.706 1.030 1.00 0.00 O ATOM 183 CB TRP A 14 3.800 0.962 0.634 1.00 0.00 C ATOM 184 CG TRP A 14 4.096 0.295 -0.684 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.614 -0.942 -0.766 1.00 0.00 C ATOM 186 CD2 TRP A 14 3.978 0.742 -2.078 1.00 0.00 C ATOM 187 NE1 TRP A 14 4.677 -1.352 -2.074 1.00 0.00 N ATOM 188 CE2 TRP A 14 4.351 -0.335 -2.936 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.619 1.939 -2.721 1.00 0.00 C ATOM 190 CZ2 TRP A 14 4.364 -0.232 -4.336 1.00 0.00 C ATOM 191 CZ3 TRP A 14 3.613 2.065 -4.122 1.00 0.00 C ATOM 192 CH2 TRP A 14 3.981 0.979 -4.933 1.00 0.00 C ATOM 0 H TRP A 14 3.546 3.410 0.385 1.00 0.00 H new ATOM 0 HA TRP A 14 4.892 1.855 2.263 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.659 0.181 1.381 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.849 1.486 0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.936 -1.531 0.080 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.934 -2.294 -2.369 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.338 2.791 -2.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.664 -1.072 -4.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.324 3.001 -4.576 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.969 1.075 -6.009 1.00 0.00 H new ATOM 203 N GLU A 15 6.617 2.423 -0.398 1.00 0.00 N ATOM 204 CA GLU A 15 7.939 2.367 -1.001 1.00 0.00 C ATOM 205 C GLU A 15 9.044 2.489 0.060 1.00 0.00 C ATOM 206 O GLU A 15 10.066 1.812 -0.044 1.00 0.00 O ATOM 207 CB GLU A 15 8.090 3.430 -2.100 1.00 0.00 C ATOM 208 CG GLU A 15 7.007 3.322 -3.189 1.00 0.00 C ATOM 209 CD GLU A 15 5.834 4.290 -2.970 1.00 0.00 C ATOM 210 OE1 GLU A 15 5.317 4.328 -1.828 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.448 4.966 -3.948 1.00 0.00 O ATOM 0 H GLU A 15 6.023 3.143 -0.810 1.00 0.00 H new ATOM 0 HA GLU A 15 8.050 1.390 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.047 4.421 -1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.073 3.332 -2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.457 3.520 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.627 2.301 -3.216 1.00 0.00 H new ATOM 218 N GLY A 16 8.801 3.229 1.153 1.00 0.00 N ATOM 219 CA GLY A 16 9.717 3.296 2.290 1.00 0.00 C ATOM 220 C GLY A 16 9.884 1.956 3.022 1.00 0.00 C ATOM 221 O GLY A 16 10.789 1.827 3.843 1.00 0.00 O ATOM 0 H GLY A 16 7.961 3.797 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.693 3.634 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.354 4.044 2.995 1.00 0.00 H new ATOM 225 N MET A 17 9.040 0.960 2.720 1.00 0.00 N ATOM 226 CA MET A 17 9.134 -0.425 3.174 1.00 0.00 C ATOM 227 C MET A 17 9.518 -1.386 2.036 1.00 0.00 C ATOM 228 O MET A 17 9.721 -2.572 2.288 1.00 0.00 O ATOM 229 CB MET A 17 7.801 -0.846 3.822 1.00 0.00 C ATOM 230 CG MET A 17 7.390 0.019 5.022 1.00 0.00 C ATOM 231 SD MET A 17 8.528 0.034 6.438 1.00 0.00 S ATOM 232 CE MET A 17 8.492 -1.711 6.927 1.00 0.00 C ATOM 0 H MET A 17 8.230 1.113 2.119 1.00 0.00 H new ATOM 0 HA MET A 17 9.932 -0.484 3.914 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.013 -0.803 3.070 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.878 -1.884 4.145 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.263 1.045 4.676 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.416 -0.323 5.371 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.028 -1.836 7.868 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.458 -2.032 7.053 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.968 -2.315 6.155 1.00 0.00 H new ATOM 242 N ILE A 18 9.642 -0.887 0.801 1.00 0.00 N ATOM 243 CA ILE A 18 10.251 -1.581 -0.334 1.00 0.00 C ATOM 244 C ILE A 18 11.768 -1.360 -0.287 1.00 0.00 C ATOM 245 O ILE A 18 12.527 -2.280 -0.592 1.00 0.00 O ATOM 246 CB ILE A 18 9.611 -1.107 -1.654 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.160 -1.647 -1.668 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.434 -1.503 -2.890 1.00 0.00 C ATOM 249 CD1 ILE A 18 7.632 -2.124 -3.016 1.00 0.00 C ATOM 0 H ILE A 18 9.308 0.046 0.558 1.00 0.00 H new ATOM 0 HA ILE A 18 10.068 -2.654 -0.276 1.00 0.00 H new ATOM 0 HB ILE A 18 9.595 -0.018 -1.705 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.096 -2.475 -0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.499 -0.863 -1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.935 -1.143 -3.790 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.427 -1.059 -2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.524 -2.588 -2.935 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.608 -2.479 -2.901 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.652 -1.298 -3.727 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.258 -2.936 -3.385 1.00 0.00 H new