USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 139 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 VAL N :NH3+ -152:sc= 0.0271 (180deg=-0.602) USER MOD Single : A 12 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 17 MET CE :methyl -169:sc= 0 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.093 -1.919 -5.569 1.00 0.00 N ATOM 2 CA VAL A 1 10.661 -1.740 -4.217 1.00 0.00 C ATOM 3 C VAL A 1 10.651 -0.230 -3.943 1.00 0.00 C ATOM 4 O VAL A 1 9.680 0.403 -4.356 1.00 0.00 O ATOM 5 CB VAL A 1 12.024 -2.456 -4.042 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.291 -2.739 -2.552 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.088 -3.807 -4.776 1.00 0.00 C ATOM 0 H1 VAL A 1 9.641 -2.853 -5.635 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.385 -1.179 -5.749 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.852 -1.851 -6.276 1.00 0.00 H new ATOM 0 HA VAL A 1 10.061 -2.232 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 1 12.770 -1.783 -4.466 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.252 -3.242 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.310 -1.799 -2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.501 -3.377 -2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.066 -4.261 -4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.313 -4.469 -4.389 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.930 -3.649 -5.843 1.00 0.00 H new ATOM 19 N LEU A 2 11.690 0.352 -3.321 1.00 0.00 N ATOM 20 CA LEU A 2 11.754 1.755 -2.903 1.00 0.00 C ATOM 21 C LEU A 2 10.625 2.105 -1.917 1.00 0.00 C ATOM 22 O LEU A 2 9.810 1.254 -1.550 1.00 0.00 O ATOM 23 CB LEU A 2 11.806 2.701 -4.124 1.00 0.00 C ATOM 24 CG LEU A 2 13.154 2.647 -4.876 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.163 1.597 -5.998 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.464 4.020 -5.473 1.00 0.00 C ATOM 0 H LEU A 2 12.538 -0.165 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 2 12.686 1.903 -2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.002 2.440 -4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.623 3.723 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 2 13.915 2.361 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.134 1.602 -6.493 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.977 0.610 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.385 1.833 -6.724 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.416 3.980 -6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.673 4.302 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.525 4.759 -4.674 1.00 0.00 H new ATOM 38 N PHE A 3 10.544 3.375 -1.494 1.00 0.00 N ATOM 39 CA PHE A 3 9.404 3.851 -0.713 1.00 0.00 C ATOM 40 C PHE A 3 8.086 3.710 -1.483 1.00 0.00 C ATOM 41 O PHE A 3 7.029 3.600 -0.874 1.00 0.00 O ATOM 42 CB PHE A 3 9.631 5.286 -0.219 1.00 0.00 C ATOM 43 CG PHE A 3 8.677 5.693 0.891 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.010 5.432 2.235 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.440 6.296 0.587 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.114 5.770 3.265 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.541 6.625 1.617 1.00 0.00 C ATOM 48 CZ PHE A 3 6.878 6.363 2.956 1.00 0.00 C ATOM 0 H PHE A 3 11.253 4.084 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 3 9.320 3.214 0.167 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.656 5.383 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.519 5.974 -1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.957 4.971 2.475 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.182 6.506 -0.440 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.376 5.574 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.591 7.079 1.379 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.188 6.617 3.747 1.00 0.00 H new ATOM 58 N GLY A 4 8.156 3.598 -2.811 1.00 0.00 N ATOM 59 CA GLY A 4 7.027 3.263 -3.670 1.00 0.00 C ATOM 60 C GLY A 4 6.384 1.924 -3.297 1.00 0.00 C ATOM 61 O GLY A 4 5.181 1.767 -3.470 1.00 0.00 O ATOM 0 H GLY A 4 9.023 3.742 -3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.278 4.053 -3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.362 3.225 -4.707 1.00 0.00 H new ATOM 65 N ALA A 5 7.145 0.970 -2.748 1.00 0.00 N ATOM 66 CA ALA A 5 6.597 -0.277 -2.219 1.00 0.00 C ATOM 67 C ALA A 5 6.024 -0.084 -0.814 1.00 0.00 C ATOM 68 O ALA A 5 5.027 -0.722 -0.484 1.00 0.00 O ATOM 69 CB ALA A 5 7.668 -1.370 -2.206 1.00 0.00 C ATOM 0 H ALA A 5 8.158 1.044 -2.660 1.00 0.00 H new ATOM 0 HA ALA A 5 5.783 -0.585 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.242 -2.292 -1.809 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.024 -1.543 -3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.501 -1.055 -1.578 1.00 0.00 H new ATOM 75 N ILE A 6 6.620 0.798 0.001 1.00 0.00 N ATOM 76 CA ILE A 6 6.093 1.138 1.322 1.00 0.00 C ATOM 77 C ILE A 6 4.698 1.720 1.182 1.00 0.00 C ATOM 78 O ILE A 6 3.723 1.223 1.734 1.00 0.00 O ATOM 79 CB ILE A 6 7.077 2.036 2.110 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.485 1.408 2.240 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.517 2.412 3.493 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.553 0.101 3.042 1.00 0.00 C ATOM 0 H ILE A 6 7.479 1.293 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 6 5.998 0.234 1.924 1.00 0.00 H new ATOM 0 HB ILE A 6 7.187 2.950 1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.874 1.221 1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.147 2.136 2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.235 3.043 4.017 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.579 2.954 3.371 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.339 1.506 4.072 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.583 -0.254 3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.201 0.279 4.058 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.924 -0.651 2.566 1.00 0.00 H new ATOM 94 N ALA A 7 4.662 2.734 0.345 1.00 0.00 N ATOM 95 CA ALA A 7 3.490 3.416 -0.176 1.00 0.00 C ATOM 96 C ALA A 7 2.536 2.398 -0.806 1.00 0.00 C ATOM 97 O ALA A 7 1.386 2.318 -0.379 1.00 0.00 O ATOM 98 CB ALA A 7 3.916 4.512 -1.158 1.00 0.00 C ATOM 0 H ALA A 7 5.523 3.139 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 7 2.951 3.906 0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.031 5.018 -1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.552 5.233 -0.645 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.468 4.065 -1.985 1.00 0.00 H new ATOM 104 N GLY A 8 3.025 1.544 -1.719 1.00 0.00 N ATOM 105 CA GLY A 8 2.227 0.491 -2.343 1.00 0.00 C ATOM 106 C GLY A 8 1.511 -0.406 -1.325 1.00 0.00 C ATOM 107 O GLY A 8 0.368 -0.810 -1.547 1.00 0.00 O ATOM 0 H GLY A 8 3.992 1.570 -2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.487 0.946 -3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.874 -0.124 -2.968 1.00 0.00 H new ATOM 111 N PHE A 9 2.157 -0.694 -0.189 1.00 0.00 N ATOM 112 CA PHE A 9 1.586 -1.495 0.886 1.00 0.00 C ATOM 113 C PHE A 9 0.583 -0.717 1.749 1.00 0.00 C ATOM 114 O PHE A 9 -0.192 -1.344 2.462 1.00 0.00 O ATOM 115 CB PHE A 9 2.725 -2.081 1.735 1.00 0.00 C ATOM 116 CG PHE A 9 2.269 -3.018 2.839 1.00 0.00 C ATOM 117 CD1 PHE A 9 1.775 -4.294 2.513 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.304 -2.603 4.185 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.330 -5.161 3.527 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.859 -3.471 5.200 1.00 0.00 C ATOM 121 CZ PHE A 9 1.375 -4.750 4.871 1.00 0.00 C ATOM 0 H PHE A 9 3.104 -0.370 0.006 1.00 0.00 H new ATOM 0 HA PHE A 9 1.012 -2.304 0.434 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.410 -2.618 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.288 -1.261 2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.737 -4.609 1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.672 -1.620 4.438 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.954 -6.141 3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.889 -3.155 6.232 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.038 -5.417 5.651 1.00 0.00 H new ATOM 131 N ILE A 10 0.535 0.618 1.676 1.00 0.00 N ATOM 132 CA ILE A 10 -0.585 1.415 2.187 1.00 0.00 C ATOM 133 C ILE A 10 -1.705 1.451 1.143 1.00 0.00 C ATOM 134 O ILE A 10 -2.878 1.358 1.497 1.00 0.00 O ATOM 135 CB ILE A 10 -0.143 2.854 2.555 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.196 2.820 3.324 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.272 3.548 3.342 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.602 4.094 4.067 1.00 0.00 C ATOM 0 H ILE A 10 1.277 1.179 1.258 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.951 0.944 3.100 1.00 0.00 H new ATOM 0 HB ILE A 10 0.033 3.440 1.653 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.151 2.006 4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.987 2.574 2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.965 4.561 3.603 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.172 3.589 2.728 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.479 2.986 4.253 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.559 3.936 4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.693 4.916 3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.844 4.339 4.810 1.00 0.00 H new ATOM 150 N GLU A 11 -1.344 1.555 -0.139 1.00 0.00 N ATOM 151 CA GLU A 11 -2.247 1.731 -1.270 1.00 0.00 C ATOM 152 C GLU A 11 -3.105 0.481 -1.392 1.00 0.00 C ATOM 153 O GLU A 11 -4.301 0.549 -1.123 1.00 0.00 O ATOM 154 CB GLU A 11 -1.459 2.021 -2.558 1.00 0.00 C ATOM 155 CG GLU A 11 -0.847 3.432 -2.583 1.00 0.00 C ATOM 156 CD GLU A 11 0.323 3.549 -3.570 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.206 3.005 -4.690 1.00 0.00 O ATOM 158 OE2 GLU A 11 1.334 4.181 -3.190 1.00 0.00 O ATOM 0 H GLU A 11 -0.366 1.516 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.895 2.592 -1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.663 1.284 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.120 1.902 -3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.618 4.154 -2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.501 3.692 -1.583 1.00 0.00 H new ATOM 165 N ASN A 12 -2.496 -0.679 -1.682 1.00 0.00 N ATOM 166 CA ASN A 12 -3.198 -1.960 -1.590 1.00 0.00 C ATOM 167 C ASN A 12 -3.277 -2.453 -0.142 1.00 0.00 C ATOM 168 O ASN A 12 -3.834 -3.522 0.099 1.00 0.00 O ATOM 169 CB ASN A 12 -2.584 -3.014 -2.525 1.00 0.00 C ATOM 170 CG ASN A 12 -3.003 -2.810 -3.978 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.165 -2.584 -4.841 1.00 0.00 O ATOM 172 ND2 ASN A 12 -4.292 -2.904 -4.293 1.00 0.00 N ATOM 0 H ASN A 12 -1.523 -0.752 -1.980 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.221 -1.796 -1.929 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.497 -2.972 -2.453 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.887 -4.008 -2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.590 -2.787 -5.261 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.982 -3.093 -3.566 1.00 0.00 H new ATOM 179 N GLY A 13 -2.773 -1.678 0.827 1.00 0.00 N ATOM 180 CA GLY A 13 -3.125 -1.869 2.229 1.00 0.00 C ATOM 181 C GLY A 13 -4.606 -1.578 2.428 1.00 0.00 C ATOM 182 O GLY A 13 -5.353 -2.439 2.888 1.00 0.00 O ATOM 0 H GLY A 13 -2.119 -0.913 0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.901 -2.891 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.527 -1.209 2.858 1.00 0.00 H new ATOM 186 N TRP A 14 -5.032 -0.367 2.057 1.00 0.00 N ATOM 187 CA TRP A 14 -6.442 -0.019 2.016 1.00 0.00 C ATOM 188 C TRP A 14 -7.130 -0.783 0.887 1.00 0.00 C ATOM 189 O TRP A 14 -8.080 -1.527 1.128 1.00 0.00 O ATOM 190 CB TRP A 14 -6.634 1.493 1.862 1.00 0.00 C ATOM 191 CG TRP A 14 -8.063 1.911 1.680 1.00 0.00 C ATOM 192 CD1 TRP A 14 -9.136 1.337 2.276 1.00 0.00 C ATOM 193 CD2 TRP A 14 -8.606 2.921 0.778 1.00 0.00 C ATOM 194 NE1 TRP A 14 -10.295 1.930 1.825 1.00 0.00 N ATOM 195 CE2 TRP A 14 -10.028 2.898 0.882 1.00 0.00 C ATOM 196 CE3 TRP A 14 -8.041 3.831 -0.141 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -10.855 3.726 0.112 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -8.861 4.664 -0.928 1.00 0.00 C ATOM 199 CH2 TRP A 14 -10.264 4.612 -0.804 1.00 0.00 C ATOM 0 H TRP A 14 -4.408 0.391 1.780 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.902 -0.307 2.961 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.230 1.992 2.743 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.054 1.837 1.006 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.090 0.534 2.997 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -11.231 1.684 2.148 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.967 3.890 -0.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.929 3.684 0.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.411 5.348 -1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.884 5.253 -1.413 1.00 0.00 H new ATOM 210 N GLU A 15 -6.653 -0.646 -0.352 1.00 0.00 N ATOM 211 CA GLU A 15 -7.243 -1.275 -1.529 1.00 0.00 C ATOM 212 C GLU A 15 -6.845 -2.762 -1.615 1.00 0.00 C ATOM 213 O GLU A 15 -6.568 -3.296 -2.690 1.00 0.00 O ATOM 214 CB GLU A 15 -6.906 -0.476 -2.803 1.00 0.00 C ATOM 215 CG GLU A 15 -7.437 0.967 -2.737 1.00 0.00 C ATOM 216 CD GLU A 15 -7.178 1.732 -4.039 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.735 1.307 -5.076 1.00 0.00 O ATOM 218 OE2 GLU A 15 -6.438 2.740 -3.981 1.00 0.00 O ATOM 0 H GLU A 15 -5.830 -0.083 -0.566 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.329 -1.257 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.825 -0.458 -2.944 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.333 -0.980 -3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.508 0.951 -2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.962 1.491 -1.908 1.00 0.00 H new ATOM 225 N GLY A 16 -6.861 -3.452 -0.471 1.00 0.00 N ATOM 226 CA GLY A 16 -6.879 -4.899 -0.333 1.00 0.00 C ATOM 227 C GLY A 16 -8.330 -5.379 -0.304 1.00 0.00 C ATOM 228 O GLY A 16 -8.691 -6.219 0.516 1.00 0.00 O ATOM 0 H GLY A 16 -6.862 -2.981 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.346 -5.363 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.366 -5.196 0.582 1.00 0.00 H new ATOM 232 N MET A 17 -9.174 -4.802 -1.172 1.00 0.00 N ATOM 233 CA MET A 17 -10.616 -5.018 -1.258 1.00 0.00 C ATOM 234 C MET A 17 -11.355 -4.704 0.058 1.00 0.00 C ATOM 235 O MET A 17 -12.416 -5.269 0.331 1.00 0.00 O ATOM 236 CB MET A 17 -10.891 -6.416 -1.853 1.00 0.00 C ATOM 237 CG MET A 17 -11.976 -6.399 -2.939 1.00 0.00 C ATOM 238 SD MET A 17 -13.701 -6.177 -2.413 1.00 0.00 S ATOM 239 CE MET A 17 -13.972 -7.740 -1.535 1.00 0.00 C ATOM 0 H MET A 17 -8.844 -4.135 -1.870 1.00 0.00 H new ATOM 0 HA MET A 17 -11.048 -4.293 -1.948 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.968 -6.814 -2.275 1.00 0.00 H new ATOM 0 HB3 MET A 17 -11.194 -7.092 -1.054 1.00 0.00 H new ATOM 0 HG2 MET A 17 -11.735 -5.600 -3.640 1.00 0.00 H new ATOM 0 HG3 MET A 17 -11.912 -7.337 -3.490 1.00 0.00 H new ATOM 0 HE1 MET A 17 -15.034 -7.855 -1.317 1.00 0.00 H new ATOM 0 HE2 MET A 17 -13.637 -8.570 -2.158 1.00 0.00 H new ATOM 0 HE3 MET A 17 -13.408 -7.736 -0.602 1.00 0.00 H new ATOM 249 N ILE A 18 -10.828 -3.774 0.869 1.00 0.00 N ATOM 250 CA ILE A 18 -11.545 -3.236 2.030 1.00 0.00 C ATOM 251 C ILE A 18 -12.725 -2.388 1.546 1.00 0.00 C ATOM 252 O ILE A 18 -13.848 -2.599 2.010 1.00 0.00 O ATOM 253 CB ILE A 18 -10.600 -2.433 2.958 1.00 0.00 C ATOM 254 CG1 ILE A 18 -9.529 -3.385 3.546 1.00 0.00 C ATOM 255 CG2 ILE A 18 -11.369 -1.686 4.067 1.00 0.00 C ATOM 256 CD1 ILE A 18 -8.503 -2.714 4.466 1.00 0.00 C ATOM 0 H ILE A 18 -9.898 -3.377 0.738 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.930 -4.063 2.626 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.105 -1.663 2.366 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.033 -4.175 4.103 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.999 -3.864 2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -10.664 -1.137 4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.073 -0.987 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -11.914 -2.405 4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.796 -3.460 4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.966 -1.944 3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.016 -2.260 5.313 1.00 0.00 H new ATOM 268 N ASP A 19 -12.471 -1.440 0.631 1.00 0.00 N ATOM 269 CA ASP A 19 -13.436 -0.411 0.243 1.00 0.00 C ATOM 270 C ASP A 19 -14.747 -0.994 -0.292 1.00 0.00 C ATOM 271 O ASP A 19 -14.762 -2.082 -0.872 1.00 0.00 O ATOM 272 CB ASP A 19 -12.840 0.543 -0.803 1.00 0.00 C ATOM 273 CG ASP A 19 -13.873 1.630 -1.117 1.00 0.00 C ATOM 274 OD1 ASP A 19 -14.217 2.352 -0.156 1.00 0.00 O ATOM 275 OD2 ASP A 19 -14.453 1.605 -2.224 1.00 0.00 O ATOM 0 H ASP A 19 -11.581 -1.369 0.138 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.664 0.141 1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.921 0.992 -0.426 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.579 -0.004 -1.709 1.00 0.00 H new ATOM 280 N GLY A 20 -15.836 -0.240 -0.117 1.00 0.00 N ATOM 281 CA GLY A 20 -17.155 -0.536 -0.644 1.00 0.00 C ATOM 282 C GLY A 20 -17.875 0.744 -1.043 1.00 0.00 C ATOM 283 O GLY A 20 -18.986 0.979 -0.567 1.00 0.00 O ATOM 0 H GLY A 20 -15.813 0.627 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -17.067 -1.194 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.740 -1.070 0.105 1.00 0.00 H new TER 287 GLY A 20