USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 GLY N :NH3+ -134:sc= 0.137 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.25 X(o=0.25,f=-0.033) USER MOD Single : A 17 MET CE :methyl 159:sc= -0.745 (180deg=-1.56) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.750 -6.225 -0.468 1.00 1.00 N ATOM 2 CA GLY A 1 -12.209 -6.882 0.734 1.00 1.00 C ATOM 3 C GLY A 1 -10.829 -6.328 1.054 1.00 1.00 C ATOM 4 O GLY A 1 -10.485 -5.256 0.566 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.737 -5.947 -0.297 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.185 -5.379 -0.685 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.710 -6.884 -1.272 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.879 -6.722 1.579 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.150 -7.959 0.574 1.00 1.00 H new ATOM 8 N LEU A 2 -10.038 -7.075 1.833 1.00 1.00 N ATOM 9 CA LEU A 2 -8.707 -6.700 2.319 1.00 1.00 C ATOM 10 C LEU A 2 -7.803 -6.137 1.241 1.00 1.00 C ATOM 11 O LEU A 2 -7.121 -5.148 1.469 1.00 1.00 O ATOM 12 CB LEU A 2 -8.038 -7.929 2.934 1.00 1.00 C ATOM 13 CG LEU A 2 -6.830 -7.580 3.828 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.207 -6.751 5.065 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.189 -8.887 4.289 1.00 1.00 C ATOM 0 H LEU A 2 -10.322 -8.000 2.156 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.852 -5.909 3.055 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.772 -8.477 3.524 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.710 -8.594 2.135 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.147 -6.971 3.236 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.311 -6.541 5.649 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.662 -5.812 4.749 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.915 -7.310 5.676 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.331 -8.667 4.924 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.917 -9.470 4.852 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.861 -9.458 3.420 1.00 1.00 H new ATOM 26 N PHE A 3 -7.805 -6.777 0.076 1.00 1.00 N ATOM 27 CA PHE A 3 -7.006 -6.349 -1.072 1.00 1.00 C ATOM 28 C PHE A 3 -7.236 -4.877 -1.429 1.00 1.00 C ATOM 29 O PHE A 3 -6.314 -4.157 -1.799 1.00 1.00 O ATOM 30 CB PHE A 3 -7.324 -7.246 -2.270 1.00 1.00 C ATOM 31 CG PHE A 3 -6.202 -7.298 -3.290 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.137 -6.342 -4.323 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.196 -8.278 -3.184 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.077 -6.370 -5.245 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.137 -8.306 -4.108 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.077 -7.352 -5.139 1.00 1.00 C ATOM 0 H PHE A 3 -8.363 -7.612 -0.101 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.954 -6.444 -0.803 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.531 -8.256 -1.915 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.231 -6.886 -2.755 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.904 -5.586 -4.406 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.238 -9.010 -2.391 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.031 -5.636 -6.036 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.369 -9.061 -4.026 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.263 -7.374 -5.849 1.00 1.00 H new ATOM 45 N GLY A 4 -8.474 -4.425 -1.252 1.00 1.00 N ATOM 46 CA GLY A 4 -8.870 -3.033 -1.409 1.00 1.00 C ATOM 47 C GLY A 4 -8.269 -2.135 -0.327 1.00 1.00 C ATOM 48 O GLY A 4 -7.950 -0.984 -0.609 1.00 1.00 O ATOM 0 H GLY A 4 -9.248 -5.034 -0.989 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.556 -2.676 -2.390 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.957 -2.961 -1.376 1.00 1.00 H new ATOM 52 N ALA A 5 -8.067 -2.642 0.895 1.00 1.00 N ATOM 53 CA ALA A 5 -7.382 -1.895 1.940 1.00 1.00 C ATOM 54 C ALA A 5 -5.877 -1.824 1.687 1.00 1.00 C ATOM 55 O ALA A 5 -5.284 -0.764 1.886 1.00 1.00 O ATOM 56 CB ALA A 5 -7.706 -2.493 3.317 1.00 1.00 C ATOM 0 H ALA A 5 -8.373 -3.573 1.179 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.746 -0.868 1.924 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.188 -1.926 4.091 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.781 -2.446 3.490 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.379 -3.532 3.348 1.00 1.00 H new ATOM 62 N ILE A 6 -5.262 -2.900 1.178 1.00 1.00 N ATOM 63 CA ILE A 6 -3.911 -2.833 0.646 1.00 1.00 C ATOM 64 C ILE A 6 -3.849 -1.794 -0.480 1.00 1.00 C ATOM 65 O ILE A 6 -2.912 -1.005 -0.500 1.00 1.00 O ATOM 66 CB ILE A 6 -3.429 -4.233 0.203 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.665 -5.237 1.353 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.946 -4.180 -0.216 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.098 -6.638 1.135 1.00 1.00 C ATOM 0 H ILE A 6 -5.687 -3.826 1.127 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.224 -2.506 1.426 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.998 -4.565 -0.666 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.230 -4.827 2.264 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.738 -5.322 1.522 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.620 -5.173 -0.526 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.827 -3.484 -1.046 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.341 -3.846 0.627 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.320 -7.260 2.002 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.550 -7.079 0.247 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.018 -6.577 1.000 1.00 1.00 H new ATOM 80 N ALA A 7 -4.852 -1.727 -1.366 1.00 1.00 N ATOM 81 CA ALA A 7 -4.874 -0.731 -2.440 1.00 1.00 C ATOM 82 C ALA A 7 -4.997 0.681 -1.849 1.00 1.00 C ATOM 83 O ALA A 7 -4.358 1.605 -2.341 1.00 1.00 O ATOM 84 CB ALA A 7 -6.003 -1.028 -3.432 1.00 1.00 C ATOM 0 H ALA A 7 -5.658 -2.352 -1.358 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.935 -0.785 -2.991 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.001 -0.276 -4.221 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.852 -2.015 -3.870 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.960 -1.005 -2.911 1.00 1.00 H new ATOM 90 N GLY A 8 -5.746 0.824 -0.749 1.00 1.00 N ATOM 91 CA GLY A 8 -5.699 1.982 0.129 1.00 1.00 C ATOM 92 C GLY A 8 -4.259 2.332 0.502 1.00 1.00 C ATOM 93 O GLY A 8 -3.814 3.427 0.182 1.00 1.00 O ATOM 0 H GLY A 8 -6.415 0.117 -0.444 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.168 2.834 -0.363 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.273 1.780 1.033 1.00 1.00 H new ATOM 97 N PHE A 9 -3.512 1.415 1.133 1.00 1.00 N ATOM 98 CA PHE A 9 -2.126 1.659 1.544 1.00 1.00 C ATOM 99 C PHE A 9 -1.231 2.045 0.361 1.00 1.00 C ATOM 100 O PHE A 9 -0.454 2.996 0.470 1.00 1.00 O ATOM 101 CB PHE A 9 -1.563 0.437 2.281 1.00 1.00 C ATOM 102 CG PHE A 9 -0.070 0.530 2.531 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.433 1.503 3.415 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.823 -0.306 1.830 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.817 1.615 3.629 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.207 -0.192 2.046 1.00 1.00 C ATOM 107 CZ PHE A 9 2.705 0.765 2.949 1.00 1.00 C ATOM 0 H PHE A 9 -3.853 0.484 1.372 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.133 2.509 2.227 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.079 0.326 3.235 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.773 -0.460 1.698 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.247 2.165 3.930 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.444 -1.033 1.128 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.199 2.355 4.317 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.890 -0.841 1.518 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.768 0.846 3.119 1.00 1.00 H new ATOM 116 N ILE A 10 -1.367 1.352 -0.774 1.00 1.00 N ATOM 117 CA ILE A 10 -0.730 1.677 -2.045 1.00 1.00 C ATOM 118 C ILE A 10 -0.952 3.148 -2.470 1.00 1.00 C ATOM 119 O ILE A 10 -0.084 3.712 -3.131 1.00 1.00 O ATOM 120 CB ILE A 10 -1.139 0.601 -3.079 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.450 -0.729 -2.672 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.837 1.005 -4.524 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.268 -1.789 -3.763 1.00 1.00 C ATOM 0 H ILE A 10 -1.949 0.516 -0.830 1.00 1.00 H new ATOM 0 HA ILE A 10 0.355 1.635 -1.953 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.222 0.478 -3.063 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.533 -0.489 -2.267 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.028 -1.174 -1.862 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.148 0.207 -5.198 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.381 1.918 -4.768 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.233 1.179 -4.637 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.226 -2.664 -3.341 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.243 -2.077 -4.157 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.343 -1.381 -4.568 1.00 1.00 H new ATOM 134 N GLU A 11 -2.019 3.817 -2.017 1.00 1.00 N ATOM 135 CA GLU A 11 -2.261 5.242 -2.255 1.00 1.00 C ATOM 136 C GLU A 11 -2.079 6.087 -0.977 1.00 1.00 C ATOM 137 O GLU A 11 -2.284 7.303 -0.995 1.00 1.00 O ATOM 138 CB GLU A 11 -3.680 5.418 -2.817 1.00 1.00 C ATOM 139 CG GLU A 11 -3.922 4.706 -4.161 1.00 1.00 C ATOM 140 CD GLU A 11 -2.950 5.109 -5.279 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.570 6.301 -5.322 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.626 4.222 -6.099 1.00 1.00 O ATOM 0 H GLU A 11 -2.752 3.373 -1.464 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.524 5.599 -2.974 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.397 5.043 -2.086 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.879 6.482 -2.942 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.851 3.630 -4.005 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.940 4.914 -4.490 1.00 1.00 H new ATOM 147 N ASN A 12 -1.746 5.476 0.166 1.00 1.00 N ATOM 148 CA ASN A 12 -1.841 6.068 1.500 1.00 1.00 C ATOM 149 C ASN A 12 -0.681 5.537 2.347 1.00 1.00 C ATOM 150 O ASN A 12 -0.877 4.794 3.309 1.00 1.00 O ATOM 151 CB ASN A 12 -3.195 5.786 2.202 1.00 1.00 C ATOM 152 CG ASN A 12 -4.496 6.206 1.511 1.00 1.00 C ATOM 153 OD1 ASN A 12 -5.548 5.644 1.792 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.493 7.191 0.622 1.00 1.00 N ATOM 0 H ASN A 12 -1.390 4.520 0.185 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.782 7.151 1.391 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.252 4.713 2.385 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.168 6.275 3.176 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.364 7.478 0.175 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.620 7.662 0.385 1.00 1.00 H new ATOM 160 N GLY A 13 0.542 5.932 1.985 1.00 1.00 N ATOM 161 CA GLY A 13 1.743 5.651 2.770 1.00 1.00 C ATOM 162 C GLY A 13 2.642 4.571 2.167 1.00 1.00 C ATOM 163 O GLY A 13 3.659 4.244 2.780 1.00 1.00 O ATOM 0 H GLY A 13 0.726 6.460 1.132 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.318 6.571 2.876 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.446 5.344 3.773 1.00 1.00 H new ATOM 167 N TRP A 14 2.301 4.059 0.974 1.00 1.00 N ATOM 168 CA TRP A 14 3.060 3.051 0.226 1.00 1.00 C ATOM 169 C TRP A 14 4.565 3.271 0.265 1.00 1.00 C ATOM 170 O TRP A 14 5.319 2.314 0.384 1.00 1.00 O ATOM 171 CB TRP A 14 2.623 3.080 -1.243 1.00 1.00 C ATOM 172 CG TRP A 14 3.108 1.967 -2.135 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.783 0.858 -1.753 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.019 1.874 -3.589 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.044 0.057 -2.845 1.00 1.00 N ATOM 176 CE2 TRP A 14 3.594 0.638 -4.009 1.00 1.00 C ATOM 177 CE3 TRP A 14 2.556 2.739 -4.600 1.00 1.00 C ATOM 178 CZ2 TRP A 14 3.650 0.253 -5.359 1.00 1.00 C ATOM 179 CZ3 TRP A 14 2.603 2.367 -5.957 1.00 1.00 C ATOM 180 CH2 TRP A 14 3.138 1.123 -6.336 1.00 1.00 C ATOM 0 H TRP A 14 1.454 4.350 0.486 1.00 1.00 H new ATOM 0 HA TRP A 14 2.850 2.093 0.702 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.533 3.082 -1.270 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.954 4.025 -1.674 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.075 0.632 -0.738 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.510 -0.849 -2.796 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.158 3.706 -4.329 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.080 -0.697 -5.641 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.226 3.041 -6.712 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.155 0.837 -7.377 1.00 1.00 H new ATOM 190 N GLU A 15 4.993 4.527 0.149 1.00 1.00 N ATOM 191 CA GLU A 15 6.373 4.928 -0.067 1.00 1.00 C ATOM 192 C GLU A 15 7.358 4.241 0.893 1.00 1.00 C ATOM 193 O GLU A 15 8.422 3.808 0.454 1.00 1.00 O ATOM 194 CB GLU A 15 6.415 6.451 0.037 1.00 1.00 C ATOM 195 CG GLU A 15 7.795 7.047 -0.263 1.00 1.00 C ATOM 196 CD GLU A 15 7.744 8.577 -0.242 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.709 9.134 0.878 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.722 9.167 -1.345 1.00 1.00 O ATOM 0 H GLU A 15 4.357 5.323 0.206 1.00 1.00 H new ATOM 0 HA GLU A 15 6.703 4.606 -1.054 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.687 6.875 -0.655 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.111 6.747 1.041 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.517 6.693 0.473 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.140 6.704 -1.238 1.00 1.00 H new ATOM 203 N GLY A 16 6.991 4.045 2.167 1.00 1.00 N ATOM 204 CA GLY A 16 7.857 3.373 3.139 1.00 1.00 C ATOM 205 C GLY A 16 8.090 1.883 2.843 1.00 1.00 C ATOM 206 O GLY A 16 9.017 1.293 3.389 1.00 1.00 O ATOM 0 H GLY A 16 6.094 4.345 2.548 1.00 1.00 H new ATOM 0 HA2 GLY A 16 8.820 3.883 3.165 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.417 3.471 4.131 1.00 1.00 H new ATOM 210 N MET A 17 7.243 1.271 2.008 1.00 1.00 N ATOM 211 CA MET A 17 7.397 -0.059 1.424 1.00 1.00 C ATOM 212 C MET A 17 7.857 -0.026 -0.040 1.00 1.00 C ATOM 213 O MET A 17 8.152 -1.084 -0.596 1.00 1.00 O ATOM 214 CB MET A 17 6.083 -0.844 1.585 1.00 1.00 C ATOM 215 CG MET A 17 5.819 -1.292 3.031 1.00 1.00 C ATOM 216 SD MET A 17 6.456 -2.924 3.520 1.00 1.00 S ATOM 217 CE MET A 17 8.252 -2.685 3.464 1.00 1.00 C ATOM 0 H MET A 17 6.380 1.722 1.706 1.00 1.00 H new ATOM 0 HA MET A 17 8.193 -0.568 1.967 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.253 -0.224 1.246 1.00 1.00 H new ATOM 0 HB3 MET A 17 6.110 -1.721 0.939 1.00 1.00 H new ATOM 0 HG2 MET A 17 6.248 -0.546 3.700 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.742 -1.286 3.196 1.00 1.00 H new ATOM 0 HE1 MET A 17 8.739 -3.443 4.077 1.00 1.00 H new ATOM 0 HE2 MET A 17 8.599 -2.773 2.434 1.00 1.00 H new ATOM 0 HE3 MET A 17 8.499 -1.695 3.847 1.00 1.00 H new ATOM 225 N ILE A 18 7.912 1.147 -0.686 1.00 1.00 N ATOM 226 CA ILE A 18 8.677 1.329 -1.914 1.00 1.00 C ATOM 227 C ILE A 18 10.162 1.349 -1.520 1.00 1.00 C ATOM 228 O ILE A 18 10.980 0.706 -2.175 1.00 1.00 O ATOM 229 CB ILE A 18 8.236 2.593 -2.674 1.00 1.00 C ATOM 230 CG1 ILE A 18 6.735 2.473 -3.006 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.063 2.734 -3.959 1.00 1.00 C ATOM 232 CD1 ILE A 18 6.218 3.613 -3.872 1.00 1.00 C ATOM 0 H ILE A 18 7.429 1.988 -0.370 1.00 1.00 H new ATOM 0 HA ILE A 18 8.498 0.511 -2.612 1.00 1.00 H new ATOM 0 HB ILE A 18 8.399 3.479 -2.060 1.00 1.00 H new ATOM 0 HG12 ILE A 18 6.558 1.527 -3.518 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.165 2.444 -2.077 1.00 1.00 H new ATOM 0 HG21 ILE A 18 8.750 3.629 -4.497 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.120 2.814 -3.705 1.00 1.00 H new ATOM 0 HG23 ILE A 18 8.907 1.859 -4.590 1.00 1.00 H new ATOM 0 HD11 ILE A 18 5.156 3.468 -4.069 1.00 1.00 H new ATOM 0 HD12 ILE A 18 6.365 4.560 -3.353 1.00 1.00 H new ATOM 0 HD13 ILE A 18 6.763 3.629 -4.816 1.00 1.00 H new ATOM 243 N ASP A 19 10.489 2.072 -0.440 1.00 1.00 N ATOM 244 CA ASP A 19 11.763 2.024 0.270 1.00 1.00 C ATOM 245 C ASP A 19 11.965 0.662 0.972 1.00 1.00 C ATOM 246 O ASP A 19 11.070 -0.187 0.996 1.00 1.00 O ATOM 247 CB ASP A 19 11.798 3.204 1.262 1.00 1.00 C ATOM 248 CG ASP A 19 13.149 3.398 1.965 1.00 1.00 C ATOM 249 OD1 ASP A 19 14.174 2.968 1.387 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.140 3.948 3.087 1.00 1.00 O ATOM 0 H ASP A 19 9.837 2.736 -0.022 1.00 1.00 H new ATOM 0 HA ASP A 19 12.591 2.120 -0.433 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.545 4.120 0.728 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.027 3.052 2.017 1.00 1.00 H new