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+ -102:sc= 0.148 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.645 USER MOD Single : A 12 ASN : amide:sc= 0.516 K(o=0.52,f=-0.0054) USER MOD Single : A 17 MET CE :methyl -171:sc= -0.0114 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.305 -0.037 -0.894 1.00 0.00 N ATOM 2 CA SER A 1 -13.219 -1.487 -0.639 1.00 0.00 C ATOM 3 C SER A 1 -12.124 -1.762 0.386 1.00 0.00 C ATOM 4 O SER A 1 -11.292 -0.893 0.640 1.00 0.00 O ATOM 5 CB SER A 1 -12.982 -2.245 -1.952 1.00 0.00 C ATOM 6 OG SER A 1 -11.809 -1.776 -2.586 1.00 0.00 O ATOM 0 H1 SER A 1 -14.117 0.358 -0.379 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.431 0.425 -0.570 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.427 0.130 -1.913 1.00 0.00 H new ATOM 0 HA SER A 1 -14.162 -1.845 -0.226 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.893 -3.313 -1.752 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.838 -2.115 -2.614 1.00 0.00 H new ATOM 0 HG SER A 1 -11.669 -2.269 -3.421 1.00 0.00 H new ATOM 12 N LEU A 2 -12.104 -2.975 0.948 1.00 0.00 N ATOM 13 CA LEU A 2 -10.991 -3.453 1.768 1.00 0.00 C ATOM 14 C LEU A 2 -9.690 -3.432 0.969 1.00 0.00 C ATOM 15 O LEU A 2 -8.632 -3.096 1.489 1.00 0.00 O ATOM 16 CB LEU A 2 -11.313 -4.880 2.229 1.00 0.00 C ATOM 17 CG LEU A 2 -10.454 -5.347 3.418 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.294 -6.137 4.429 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.331 -6.239 2.903 1.00 0.00 C ATOM 0 H LEU A 2 -12.860 -3.652 0.846 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.860 -2.802 2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.366 -4.935 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.167 -5.565 1.394 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.047 -4.467 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.662 -6.454 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.098 -5.505 4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.720 -7.014 3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.719 -6.573 3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.757 -7.105 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.713 -5.678 2.203 1.00 0.00 H new ATOM 31 N PHE A 3 -9.795 -3.746 -0.322 1.00 0.00 N ATOM 32 CA PHE A 3 -8.662 -3.670 -1.240 1.00 0.00 C ATOM 33 C PHE A 3 -8.174 -2.236 -1.371 1.00 0.00 C ATOM 34 O PHE A 3 -6.978 -1.977 -1.309 1.00 0.00 O ATOM 35 CB PHE A 3 -9.057 -4.202 -2.619 1.00 0.00 C ATOM 36 CG PHE A 3 -7.891 -4.844 -3.342 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.014 -4.053 -4.111 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.643 -6.223 -3.198 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.900 -4.640 -4.737 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.528 -6.808 -3.824 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.657 -6.017 -4.594 1.00 0.00 C ATOM 0 H PHE A 3 -10.663 -4.058 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.857 -4.283 -0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.859 -4.931 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.450 -3.384 -3.223 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.198 -2.994 -4.220 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.310 -6.832 -2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.231 -4.032 -5.328 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.340 -7.866 -3.713 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.802 -6.467 -5.075 1.00 0.00 H new ATOM 51 N GLY A 4 -9.125 -1.315 -1.515 1.00 0.00 N ATOM 52 CA GLY A 4 -8.902 0.118 -1.398 1.00 0.00 C ATOM 53 C GLY A 4 -8.152 0.471 -0.111 1.00 0.00 C ATOM 54 O GLY A 4 -7.173 1.205 -0.177 1.00 0.00 O ATOM 0 H GLY A 4 -10.095 -1.554 -1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.333 0.469 -2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.860 0.638 -1.415 1.00 0.00 H new ATOM 58 N ALA A 5 -8.575 -0.055 1.048 1.00 0.00 N ATOM 59 CA ALA A 5 -7.897 0.196 2.319 1.00 0.00 C ATOM 60 C ALA A 5 -6.461 -0.355 2.342 1.00 0.00 C ATOM 61 O ALA A 5 -5.598 0.259 2.962 1.00 0.00 O ATOM 62 CB ALA A 5 -8.724 -0.367 3.480 1.00 0.00 C ATOM 0 H ALA A 5 -9.391 -0.662 1.126 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.813 1.276 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.209 -0.174 4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.702 0.114 3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.850 -1.442 3.349 1.00 0.00 H new ATOM 68 N ILE A 6 -6.195 -1.480 1.665 1.00 0.00 N ATOM 69 CA ILE A 6 -4.885 -2.002 1.334 1.00 0.00 C ATOM 70 C ILE A 6 -4.183 -1.013 0.395 1.00 0.00 C ATOM 71 O ILE A 6 -3.406 -0.160 0.826 1.00 0.00 O ATOM 72 CB ILE A 6 -4.991 -3.485 0.909 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.500 -4.324 2.108 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.628 -4.024 0.467 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.837 -5.771 1.745 1.00 0.00 C ATOM 0 H ILE A 6 -6.944 -2.079 1.317 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.214 -2.062 2.191 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.685 -3.557 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.741 -4.322 2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.387 -3.847 2.524 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.728 -5.069 0.173 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.264 -3.442 -0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.921 -3.946 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.187 -6.297 2.633 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.618 -5.783 0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.946 -6.266 1.357 1.00 0.00 H new ATOM 87 N ALA A 7 -4.339 -1.244 -0.902 1.00 0.00 N ATOM 88 CA ALA A 7 -3.644 -0.585 -1.997 1.00 0.00 C ATOM 89 C ALA A 7 -3.609 0.937 -1.830 1.00 0.00 C ATOM 90 O ALA A 7 -2.542 1.518 -1.986 1.00 0.00 O ATOM 91 CB ALA A 7 -4.296 -0.979 -3.327 1.00 0.00 C ATOM 0 H ALA A 7 -5.000 -1.945 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.607 -0.919 -1.990 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.776 -0.485 -4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.235 -2.060 -3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.342 -0.673 -3.324 1.00 0.00 H new ATOM 97 N GLY A 8 -4.709 1.579 -1.422 1.00 0.00 N ATOM 98 CA GLY A 8 -4.771 3.028 -1.272 1.00 0.00 C ATOM 99 C GLY A 8 -3.868 3.568 -0.160 1.00 0.00 C ATOM 100 O GLY A 8 -3.478 4.732 -0.216 1.00 0.00 O ATOM 0 H GLY A 8 -5.580 1.103 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.490 3.495 -2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.801 3.320 -1.066 1.00 0.00 H new ATOM 104 N PHE A 9 -3.502 2.744 0.833 1.00 0.00 N ATOM 105 CA PHE A 9 -2.449 3.084 1.786 1.00 0.00 C ATOM 106 C PHE A 9 -1.086 2.989 1.094 1.00 0.00 C ATOM 107 O PHE A 9 -0.274 3.906 1.229 1.00 0.00 O ATOM 108 CB PHE A 9 -2.546 2.187 3.040 1.00 0.00 C ATOM 109 CG PHE A 9 -1.227 1.646 3.569 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.295 2.510 4.176 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.912 0.283 3.407 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.947 2.014 4.611 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.326 -0.214 3.849 1.00 0.00 C ATOM 114 CZ PHE A 9 1.257 0.652 4.449 1.00 0.00 C ATOM 0 H PHE A 9 -3.927 1.831 0.993 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.573 4.111 2.129 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.029 2.756 3.834 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.198 1.344 2.811 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.534 3.555 4.308 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.624 -0.382 2.942 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.663 2.680 5.070 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.562 -1.261 3.728 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.210 0.271 4.785 1.00 0.00 H new ATOM 124 N ILE A 10 -0.830 1.906 0.349 1.00 0.00 N ATOM 125 CA ILE A 10 0.392 1.659 -0.382 1.00 0.00 C ATOM 126 C ILE A 10 0.615 2.814 -1.363 1.00 0.00 C ATOM 127 O ILE A 10 1.709 3.362 -1.403 1.00 0.00 O ATOM 128 CB ILE A 10 0.256 0.245 -0.983 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.912 -0.741 -0.009 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.843 0.051 -2.368 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.519 -2.187 -0.280 1.00 0.00 C ATOM 0 H ILE A 10 -1.508 1.152 0.243 1.00 0.00 H new ATOM 0 HA ILE A 10 1.299 1.650 0.222 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.812 0.073 -1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.996 -0.645 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.632 -0.478 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.689 -0.980 -2.687 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.352 0.726 -3.069 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.911 0.267 -2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.013 -2.839 0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.562 -2.294 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.824 -2.464 -1.289 1.00 0.00 H new ATOM 143 N GLU A 11 -0.417 3.272 -2.075 1.00 0.00 N ATOM 144 CA GLU A 11 -0.348 4.338 -3.066 1.00 0.00 C ATOM 145 C GLU A 11 0.204 5.680 -2.523 1.00 0.00 C ATOM 146 O GLU A 11 0.378 6.629 -3.286 1.00 0.00 O ATOM 147 CB GLU A 11 -1.739 4.495 -3.707 1.00 0.00 C ATOM 148 CG GLU A 11 -2.058 3.317 -4.645 1.00 0.00 C ATOM 149 CD GLU A 11 -3.532 3.285 -5.068 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.941 4.209 -5.806 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.235 2.333 -4.657 1.00 0.00 O ATOM 0 H GLU A 11 -1.358 2.893 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 11 0.383 4.047 -3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.497 4.557 -2.926 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.781 5.430 -4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.430 3.384 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.806 2.381 -4.146 1.00 0.00 H new ATOM 158 N ASN A 12 0.512 5.780 -1.222 1.00 0.00 N ATOM 159 CA ASN A 12 1.421 6.771 -0.647 1.00 0.00 C ATOM 160 C ASN A 12 2.517 6.084 0.181 1.00 0.00 C ATOM 161 O ASN A 12 3.700 6.338 -0.031 1.00 0.00 O ATOM 162 CB ASN A 12 0.650 7.753 0.247 1.00 0.00 C ATOM 163 CG ASN A 12 -0.021 8.928 -0.470 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.336 9.927 0.163 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.263 8.863 -1.773 1.00 0.00 N ATOM 0 H ASN A 12 0.120 5.151 -0.521 1.00 0.00 H new ATOM 0 HA ASN A 12 1.883 7.318 -1.468 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.116 7.197 0.787 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.338 8.153 0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.712 9.646 -2.248 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.000 8.030 -2.300 1.00 0.00 H new ATOM 172 N GLY A 13 2.140 5.248 1.157 1.00 0.00 N ATOM 173 CA GLY A 13 3.038 4.742 2.191 1.00 0.00 C ATOM 174 C GLY A 13 3.942 3.594 1.740 1.00 0.00 C ATOM 175 O GLY A 13 4.841 3.213 2.488 1.00 0.00 O ATOM 0 H GLY A 13 1.185 4.901 1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.663 5.562 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.442 4.406 3.040 1.00 0.00 H new ATOM 179 N TRP A 14 3.730 3.049 0.536 1.00 0.00 N ATOM 180 CA TRP A 14 4.510 1.952 -0.024 1.00 0.00 C ATOM 181 C TRP A 14 5.983 2.291 -0.060 1.00 0.00 C ATOM 182 O TRP A 14 6.814 1.473 0.327 1.00 0.00 O ATOM 183 CB TRP A 14 4.024 1.680 -1.452 1.00 0.00 C ATOM 184 CG TRP A 14 4.634 0.573 -2.241 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.188 -0.525 -1.707 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.689 0.385 -3.686 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.602 -1.383 -2.702 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.331 -0.862 -3.951 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.259 1.138 -4.797 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.575 -1.318 -5.255 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.483 0.684 -6.111 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.145 -0.537 -6.341 1.00 0.00 C ATOM 0 H TRP A 14 2.990 3.371 -0.088 1.00 0.00 H new ATOM 0 HA TRP A 14 4.376 1.072 0.605 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.952 1.491 -1.401 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.159 2.599 -2.022 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.294 -0.710 -0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.050 -2.285 -2.537 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.750 2.077 -4.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.086 -2.255 -5.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.145 1.277 -6.948 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.322 -0.873 -7.352 1.00 0.00 H new ATOM 203 N GLU A 15 6.299 3.486 -0.555 1.00 0.00 N ATOM 204 CA GLU A 15 7.656 3.766 -1.002 1.00 0.00 C ATOM 205 C GLU A 15 8.636 3.906 0.170 1.00 0.00 C ATOM 206 O GLU A 15 9.834 3.711 -0.017 1.00 0.00 O ATOM 207 CB GLU A 15 7.677 4.996 -1.921 1.00 0.00 C ATOM 208 CG GLU A 15 6.904 4.733 -3.223 1.00 0.00 C ATOM 209 CD GLU A 15 7.055 5.895 -4.208 1.00 0.00 C ATOM 210 OE1 GLU A 15 6.222 6.825 -4.133 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.003 5.838 -5.023 1.00 0.00 O ATOM 0 H GLU A 15 5.645 4.262 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 15 7.999 2.908 -1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.239 5.848 -1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.708 5.260 -2.155 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.267 3.814 -3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.849 4.581 -2.997 1.00 0.00 H new ATOM 218 N GLY A 16 8.132 4.148 1.388 1.00 0.00 N ATOM 219 CA GLY A 16 8.932 4.122 2.609 1.00 0.00 C ATOM 220 C GLY A 16 9.128 2.709 3.169 1.00 0.00 C ATOM 221 O GLY A 16 9.829 2.551 4.165 1.00 0.00 O ATOM 0 H GLY A 16 7.149 4.369 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.907 4.565 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.451 4.743 3.365 1.00 0.00 H new ATOM 225 N MET A 17 8.504 1.694 2.557 1.00 0.00 N ATOM 226 CA MET A 17 8.409 0.319 3.039 1.00 0.00 C ATOM 227 C MET A 17 8.833 -0.696 1.962 1.00 0.00 C ATOM 228 O MET A 17 8.630 -1.895 2.151 1.00 0.00 O ATOM 229 CB MET A 17 6.961 0.056 3.494 1.00 0.00 C ATOM 230 CG MET A 17 6.471 0.999 4.602 1.00 0.00 C ATOM 231 SD MET A 17 7.376 0.954 6.178 1.00 0.00 S ATOM 232 CE MET A 17 7.189 -0.785 6.653 1.00 0.00 C ATOM 0 H MET A 17 8.028 1.822 1.664 1.00 0.00 H new ATOM 0 HA MET A 17 9.094 0.192 3.878 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.299 0.149 2.633 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.883 -0.973 3.846 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.506 2.019 4.220 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.425 0.770 4.805 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.553 -0.925 7.671 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.137 -1.065 6.602 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.765 -1.412 5.972 1.00 0.00 H new ATOM 242 N ILE A 18 9.399 -0.235 0.836 1.00 0.00 N ATOM 243 CA ILE A 18 9.814 -1.070 -0.295 1.00 0.00 C ATOM 244 C ILE A 18 10.774 -2.163 0.181 1.00 0.00 C ATOM 245 O ILE A 18 10.596 -3.326 -0.170 1.00 0.00 O ATOM 246 CB ILE A 18 10.434 -0.176 -1.398 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.344 0.611 -2.154 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.318 -0.970 -2.376 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.647 -0.130 -3.300 1.00 0.00 C ATOM 0 H ILE A 18 9.584 0.757 0.686 1.00 0.00 H new ATOM 0 HA ILE A 18 8.948 -1.573 -0.726 1.00 0.00 H new ATOM 0 HB ILE A 18 11.085 0.537 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.586 0.922 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.794 1.519 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.727 -0.295 -3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.135 -1.440 -1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.720 -1.738 -2.866 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.902 0.523 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.385 -0.417 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.158 -1.023 -2.911 1.00 0.00 H new