USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -12.543 15.106 -5.250 1.00 0.00 N ATOM 55 CA LEU A 4 -11.884 13.900 -5.730 1.00 0.00 C ATOM 56 C LEU A 4 -10.857 13.383 -4.724 1.00 0.00 C ATOM 57 O LEU A 4 -10.502 12.205 -4.743 1.00 0.00 O ATOM 58 CB LEU A 4 -11.220 14.150 -7.085 1.00 0.00 C ATOM 59 CG LEU A 4 -12.185 14.456 -8.232 1.00 0.00 C ATOM 60 CD1 LEU A 4 -12.466 15.948 -8.310 1.00 0.00 C ATOM 61 CD2 LEU A 4 -11.621 13.948 -9.550 1.00 0.00 C ATOM 0 HA LEU A 4 -12.650 13.134 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.524 14.983 -6.984 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.630 13.273 -7.351 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.126 13.941 -8.038 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.154 16.146 -9.132 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.912 16.284 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.533 16.486 -8.480 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.320 14.174 -10.356 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.667 14.436 -9.750 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.472 12.870 -9.490 1.00 0.00 H new ATOM 73 N MET A 5 -10.377 14.265 -3.851 1.00 0.00 N ATOM 74 CA MET A 5 -9.387 13.886 -2.847 1.00 0.00 C ATOM 75 C MET A 5 -9.807 12.620 -2.106 1.00 0.00 C ATOM 76 O MET A 5 -9.016 11.688 -1.953 1.00 0.00 O ATOM 77 CB MET A 5 -9.176 15.028 -1.853 1.00 0.00 C ATOM 78 CG MET A 5 -7.757 15.111 -1.315 1.00 0.00 C ATOM 79 SD MET A 5 -7.672 15.909 0.300 1.00 0.00 S ATOM 80 CE MET A 5 -7.853 17.630 -0.164 1.00 0.00 C ATOM 0 H MET A 5 -10.657 15.245 -3.819 1.00 0.00 H new ATOM 0 HA MET A 5 -8.449 13.682 -3.363 1.00 0.00 H new ATOM 0 HB2 MET A 5 -9.428 15.971 -2.337 1.00 0.00 H new ATOM 0 HB3 MET A 5 -9.866 14.904 -1.018 1.00 0.00 H new ATOM 0 HG2 MET A 5 -7.341 14.106 -1.242 1.00 0.00 H new ATOM 0 HG3 MET A 5 -7.136 15.662 -2.021 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.821 18.253 0.730 1.00 0.00 H new ATOM 0 HE2 MET A 5 -7.041 17.914 -0.834 1.00 0.00 H new ATOM 0 HE3 MET A 5 -8.808 17.772 -0.671 1.00 0.00 H new ATOM 90 N SER A 6 -11.054 12.589 -1.653 1.00 0.00 N ATOM 91 CA SER A 6 -11.575 11.431 -0.935 1.00 0.00 C ATOM 92 C SER A 6 -11.697 10.226 -1.865 1.00 0.00 C ATOM 93 O SER A 6 -11.753 9.084 -1.411 1.00 0.00 O ATOM 94 CB SER A 6 -12.936 11.755 -0.317 1.00 0.00 C ATOM 95 OG SER A 6 -13.313 10.771 0.631 1.00 0.00 O ATOM 0 H SER A 6 -11.723 13.350 -1.769 1.00 0.00 H new ATOM 0 HA SER A 6 -10.874 11.183 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.897 12.732 0.164 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.690 11.816 -1.102 1.00 0.00 H new ATOM 0 HG SER A 6 -14.186 11.002 1.013 1.00 0.00 H new ATOM 101 N LEU A 7 -11.731 10.490 -3.168 1.00 0.00 N ATOM 102 CA LEU A 7 -11.840 9.428 -4.162 1.00 0.00 C ATOM 103 C LEU A 7 -10.459 8.945 -4.597 1.00 0.00 C ATOM 104 O LEU A 7 -10.329 7.892 -5.219 1.00 0.00 O ATOM 105 CB LEU A 7 -12.629 9.917 -5.377 1.00 0.00 C ATOM 106 CG LEU A 7 -13.061 8.821 -6.353 1.00 0.00 C ATOM 107 CD1 LEU A 7 -14.246 8.048 -5.797 1.00 0.00 C ATOM 108 CD2 LEU A 7 -13.402 9.421 -7.709 1.00 0.00 C ATOM 0 H LEU A 7 -11.685 11.431 -3.560 1.00 0.00 H new ATOM 0 HA LEU A 7 -12.370 8.592 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.518 10.441 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.022 10.644 -5.917 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.230 8.127 -6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.539 7.273 -6.505 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.968 7.587 -4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.082 8.729 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.707 8.628 -8.391 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.217 10.136 -7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.526 9.930 -8.112 1.00 0.00 H new ATOM 120 N VAL A 8 -9.429 9.722 -4.268 1.00 0.00 N ATOM 121 CA VAL A 8 -8.061 9.369 -4.625 1.00 0.00 C ATOM 122 C VAL A 8 -7.367 8.643 -3.477 1.00 0.00 C ATOM 123 O VAL A 8 -6.955 7.492 -3.619 1.00 0.00 O ATOM 124 CB VAL A 8 -7.238 10.619 -4.998 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.868 10.222 -5.529 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.986 11.471 -6.015 1.00 0.00 C ATOM 0 H VAL A 8 -9.518 10.599 -3.755 1.00 0.00 H new ATOM 0 HA VAL A 8 -8.118 8.709 -5.490 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.093 11.215 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.304 11.118 -5.786 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.330 9.661 -4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.988 9.601 -6.417 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.389 12.348 -6.265 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -8.167 10.886 -6.917 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.939 11.790 -5.592 1.00 0.00 H new ATOM 136 N ILE A 9 -7.240 9.325 -2.343 1.00 0.00 N ATOM 137 CA ILE A 9 -6.594 8.753 -1.168 1.00 0.00 C ATOM 138 C ILE A 9 -7.313 7.493 -0.683 1.00 0.00 C ATOM 139 O ILE A 9 -6.731 6.667 0.020 1.00 0.00 O ATOM 140 CB ILE A 9 -6.526 9.782 -0.017 1.00 0.00 C ATOM 141 CG1 ILE A 9 -5.445 9.382 0.985 1.00 0.00 C ATOM 142 CG2 ILE A 9 -7.878 9.922 0.673 1.00 0.00 C ATOM 143 CD1 ILE A 9 -4.045 9.487 0.423 1.00 0.00 C ATOM 0 H ILE A 9 -7.578 10.279 -2.213 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.582 8.480 -1.466 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.267 10.753 -0.440 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.524 10.017 1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.623 8.357 1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.801 10.652 1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.623 10.256 -0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.178 8.958 1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.324 9.189 1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.950 8.832 -0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.850 10.516 0.122 1.00 0.00 H new ATOM 155 N ALA A 10 -8.583 7.355 -1.055 1.00 0.00 N ATOM 156 CA ALA A 10 -9.379 6.202 -0.648 1.00 0.00 C ATOM 157 C ALA A 10 -8.899 4.917 -1.322 1.00 0.00 C ATOM 158 O ALA A 10 -8.461 3.983 -0.650 1.00 0.00 O ATOM 159 CB ALA A 10 -10.849 6.443 -0.954 1.00 0.00 C ATOM 0 H ALA A 10 -9.082 8.027 -1.637 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.254 6.076 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.432 5.575 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.194 7.323 -0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.976 6.604 -2.025 1.00 0.00 H new ATOM 165 N PRO A 11 -8.981 4.846 -2.663 1.00 0.00 N ATOM 166 CA PRO A 11 -8.559 3.660 -3.420 1.00 0.00 C ATOM 167 C PRO A 11 -7.069 3.369 -3.269 1.00 0.00 C ATOM 168 O PRO A 11 -6.672 2.228 -3.029 1.00 0.00 O ATOM 169 CB PRO A 11 -8.890 4.018 -4.873 1.00 0.00 C ATOM 170 CG PRO A 11 -8.972 5.504 -4.895 1.00 0.00 C ATOM 171 CD PRO A 11 -9.495 5.906 -3.547 1.00 0.00 C ATOM 0 HA PRO A 11 -9.061 2.759 -3.066 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.120 3.655 -5.554 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.831 3.566 -5.186 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.994 5.947 -5.082 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.635 5.847 -5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.132 6.890 -3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.584 5.950 -3.533 1.00 0.00 H new ATOM 179 N ILE A 12 -6.248 4.404 -3.413 1.00 0.00 N ATOM 180 CA ILE A 12 -4.800 4.257 -3.295 1.00 0.00 C ATOM 181 C ILE A 12 -4.412 3.579 -1.986 1.00 0.00 C ATOM 182 O ILE A 12 -3.353 2.961 -1.886 1.00 0.00 O ATOM 183 CB ILE A 12 -4.089 5.619 -3.386 1.00 0.00 C ATOM 184 CG1 ILE A 12 -4.693 6.600 -2.387 1.00 0.00 C ATOM 185 CG2 ILE A 12 -4.178 6.172 -4.800 1.00 0.00 C ATOM 186 CD1 ILE A 12 -3.971 6.640 -1.056 1.00 0.00 C ATOM 0 H ILE A 12 -6.560 5.355 -3.612 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.481 3.630 -4.128 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.037 5.479 -3.139 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.686 7.599 -2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.736 6.334 -2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.670 7.135 -4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.703 5.478 -5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.225 6.300 -5.075 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.459 7.360 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.000 5.652 -0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.934 6.937 -1.213 1.00 0.00 H new ATOM 198 N PHE A 13 -5.278 3.696 -0.989 1.00 0.00 N ATOM 199 CA PHE A 13 -5.028 3.090 0.312 1.00 0.00 C ATOM 200 C PHE A 13 -4.990 1.571 0.200 1.00 0.00 C ATOM 201 O PHE A 13 -3.935 0.954 0.345 1.00 0.00 O ATOM 202 CB PHE A 13 -6.105 3.516 1.313 1.00 0.00 C ATOM 203 CG PHE A 13 -5.564 3.832 2.678 1.00 0.00 C ATOM 204 CD1 PHE A 13 -4.887 5.017 2.912 1.00 0.00 C ATOM 205 CD2 PHE A 13 -5.734 2.942 3.727 1.00 0.00 C ATOM 206 CE1 PHE A 13 -4.388 5.311 4.167 1.00 0.00 C ATOM 207 CE2 PHE A 13 -5.237 3.230 4.985 1.00 0.00 C ATOM 208 CZ PHE A 13 -4.564 4.416 5.205 1.00 0.00 C ATOM 0 H PHE A 13 -6.160 4.205 -1.056 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.058 3.435 0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.624 4.392 0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.845 2.720 1.399 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.747 5.720 2.104 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.260 2.014 3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.861 6.239 4.336 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.375 2.528 5.794 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.176 4.643 6.187 1.00 0.00 H new ATOM 218 N VAL A 14 -6.148 0.973 -0.065 1.00 0.00 N ATOM 219 CA VAL A 14 -6.252 -0.476 -0.201 1.00 0.00 C ATOM 220 C VAL A 14 -5.190 -1.024 -1.154 1.00 0.00 C ATOM 221 O VAL A 14 -4.777 -2.176 -1.039 1.00 0.00 O ATOM 222 CB VAL A 14 -7.648 -0.893 -0.706 1.00 0.00 C ATOM 223 CG1 VAL A 14 -7.918 -0.308 -2.085 1.00 0.00 C ATOM 224 CG2 VAL A 14 -7.781 -2.409 -0.726 1.00 0.00 C ATOM 0 H VAL A 14 -7.029 1.471 -0.190 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.091 -0.897 0.791 1.00 0.00 H new ATOM 0 HB VAL A 14 -8.394 -0.496 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.908 -0.614 -2.423 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.873 0.780 -2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.167 -0.670 -2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -8.773 -2.682 -1.085 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.026 -2.832 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.640 -2.800 0.282 1.00 0.00 H new ATOM 234 N GLY A 15 -4.754 -0.189 -2.093 1.00 0.00 N ATOM 235 CA GLY A 15 -3.747 -0.610 -3.048 1.00 0.00 C ATOM 236 C GLY A 15 -2.345 -0.579 -2.469 1.00 0.00 C ATOM 237 O GLY A 15 -1.527 -1.451 -2.762 1.00 0.00 O ATOM 0 H GLY A 15 -5.080 0.770 -2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.974 -1.621 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.789 0.038 -3.924 1.00 0.00 H new ATOM 241 N LEU A 16 -2.067 0.429 -1.648 1.00 0.00 N ATOM 242 CA LEU A 16 -0.753 0.568 -1.029 1.00 0.00 C ATOM 243 C LEU A 16 -0.574 -0.436 0.105 1.00 0.00 C ATOM 244 O LEU A 16 0.540 -0.883 0.379 1.00 0.00 O ATOM 245 CB LEU A 16 -0.561 1.992 -0.502 1.00 0.00 C ATOM 246 CG LEU A 16 0.110 2.959 -1.478 1.00 0.00 C ATOM 247 CD1 LEU A 16 1.499 2.464 -1.850 1.00 0.00 C ATOM 248 CD2 LEU A 16 -0.745 3.139 -2.724 1.00 0.00 C ATOM 0 H LEU A 16 -2.732 1.160 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 16 0.001 0.365 -1.790 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.535 2.396 -0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.035 1.948 0.410 1.00 0.00 H new ATOM 0 HG LEU A 16 0.211 3.927 -0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.961 3.165 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.111 2.388 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.422 1.484 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.252 3.830 -3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.878 2.176 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.719 3.540 -2.442 1.00 0.00 H new ATOM 260 N VAL A 17 -1.676 -0.791 0.758 1.00 0.00 N ATOM 261 CA VAL A 17 -1.632 -1.749 1.859 1.00 0.00 C ATOM 262 C VAL A 17 -1.418 -3.154 1.332 1.00 0.00 C ATOM 263 O VAL A 17 -0.554 -3.889 1.810 1.00 0.00 O ATOM 264 CB VAL A 17 -2.933 -1.756 2.688 1.00 0.00 C ATOM 265 CG1 VAL A 17 -2.651 -2.212 4.111 1.00 0.00 C ATOM 266 CG2 VAL A 17 -3.605 -0.388 2.684 1.00 0.00 C ATOM 0 H VAL A 17 -2.607 -0.432 0.546 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.805 -1.438 2.497 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.622 -2.462 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.578 -2.212 4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.235 -3.219 4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.937 -1.532 4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.518 -0.430 3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.928 0.351 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.850 -0.106 1.660 1.00 0.00 H new ATOM 276 N LEU A 18 -2.225 -3.524 0.345 1.00 0.00 N ATOM 277 CA LEU A 18 -2.146 -4.843 -0.251 1.00 0.00 C ATOM 278 C LEU A 18 -0.707 -5.183 -0.636 1.00 0.00 C ATOM 279 O LEU A 18 -0.305 -6.347 -0.617 1.00 0.00 O ATOM 280 CB LEU A 18 -3.074 -4.913 -1.467 1.00 0.00 C ATOM 281 CG LEU A 18 -2.383 -4.869 -2.827 1.00 0.00 C ATOM 282 CD1 LEU A 18 -1.873 -6.250 -3.197 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.337 -4.338 -3.883 1.00 0.00 C ATOM 0 H LEU A 18 -2.944 -2.923 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.470 -5.583 0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.656 -5.832 -1.405 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.780 -4.084 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.529 -4.194 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.382 -6.208 -4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.161 -6.588 -2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.710 -6.947 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.832 -4.311 -4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.208 -4.990 -3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.656 -3.331 -3.612 1.00 0.00 H new ATOM 295 N GLU A 19 0.063 -4.155 -0.978 1.00 0.00 N ATOM 296 CA GLU A 19 1.457 -4.334 -1.361 1.00 0.00 C ATOM 297 C GLU A 19 2.321 -4.595 -0.132 1.00 0.00 C ATOM 298 O GLU A 19 3.224 -5.431 -0.159 1.00 0.00 O ATOM 299 CB GLU A 19 1.966 -3.097 -2.104 1.00 0.00 C ATOM 300 CG GLU A 19 1.769 -3.169 -3.610 1.00 0.00 C ATOM 301 CD GLU A 19 1.595 -1.801 -4.240 1.00 0.00 C ATOM 302 OE1 GLU A 19 2.618 -1.157 -4.553 1.00 0.00 O ATOM 303 OE2 GLU A 19 0.435 -1.375 -4.422 1.00 0.00 O ATOM 0 H GLU A 19 -0.257 -3.187 -0.997 1.00 0.00 H new ATOM 0 HA GLU A 19 1.522 -5.197 -2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.452 -2.216 -1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.027 -2.966 -1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.627 -3.667 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.894 -3.780 -3.830 1.00 0.00 H new ATOM 310 N MET A 20 2.035 -3.870 0.946 1.00 0.00 N ATOM 311 CA MET A 20 2.775 -4.010 2.190 1.00 0.00 C ATOM 312 C MET A 20 2.837 -5.466 2.640 1.00 0.00 C ATOM 313 O MET A 20 3.877 -5.940 3.098 1.00 0.00 O ATOM 314 CB MET A 20 2.122 -3.162 3.277 1.00 0.00 C ATOM 315 CG MET A 20 3.077 -2.775 4.384 1.00 0.00 C ATOM 316 SD MET A 20 2.244 -2.014 5.791 1.00 0.00 S ATOM 317 CE MET A 20 3.618 -1.188 6.591 1.00 0.00 C ATOM 0 H MET A 20 1.289 -3.175 0.979 1.00 0.00 H new ATOM 0 HA MET A 20 3.795 -3.666 2.017 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.712 -2.258 2.827 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.284 -3.713 3.705 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.614 -3.662 4.721 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.821 -2.083 3.990 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.262 -0.670 7.482 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.370 -1.924 6.875 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.059 -0.467 5.903 1.00 0.00 H new ATOM 327 N ILE A 21 1.720 -6.169 2.506 1.00 0.00 N ATOM 328 CA ILE A 21 1.651 -7.566 2.897 1.00 0.00 C ATOM 329 C ILE A 21 2.101 -8.460 1.750 1.00 0.00 C ATOM 330 O ILE A 21 2.727 -9.498 1.968 1.00 0.00 O ATOM 331 CB ILE A 21 0.222 -7.950 3.364 1.00 0.00 C ATOM 332 CG1 ILE A 21 0.058 -9.473 3.442 1.00 0.00 C ATOM 333 CG2 ILE A 21 -0.832 -7.338 2.450 1.00 0.00 C ATOM 334 CD1 ILE A 21 -0.024 -10.139 2.085 1.00 0.00 C ATOM 0 H ILE A 21 0.850 -5.792 2.129 1.00 0.00 H new ATOM 0 HA ILE A 21 2.326 -7.715 3.740 1.00 0.00 H new ATOM 0 HB ILE A 21 0.078 -7.545 4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.898 -9.894 3.995 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.844 -9.705 4.008 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.825 -7.622 2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.739 -6.252 2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.687 -7.702 1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.139 -11.215 2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.881 -9.745 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.889 -9.937 1.525 1.00 0.00 H new ATOM 346 N SER A 22 1.782 -8.054 0.528 1.00 0.00 N ATOM 347 CA SER A 22 2.158 -8.823 -0.650 1.00 0.00 C ATOM 348 C SER A 22 3.664 -9.050 -0.688 1.00 0.00 C ATOM 349 O SER A 22 4.137 -10.054 -1.220 1.00 0.00 O ATOM 350 CB SER A 22 1.697 -8.112 -1.922 1.00 0.00 C ATOM 351 OG SER A 22 2.160 -8.784 -3.080 1.00 0.00 O ATOM 0 H SER A 22 1.265 -7.198 0.327 1.00 0.00 H new ATOM 0 HA SER A 22 1.665 -9.794 -0.595 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.608 -8.060 -1.939 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.065 -7.086 -1.922 1.00 0.00 H new ATOM 0 HG SER A 22 1.850 -8.310 -3.879 1.00 0.00 H new ATOM 357 N ARG A 23 4.414 -8.117 -0.110 1.00 0.00 N ATOM 358 CA ARG A 23 5.865 -8.227 -0.070 1.00 0.00 C ATOM 359 C ARG A 23 6.283 -9.266 0.960 1.00 0.00 C ATOM 360 O ARG A 23 7.159 -10.090 0.705 1.00 0.00 O ATOM 361 CB ARG A 23 6.498 -6.871 0.253 1.00 0.00 C ATOM 362 CG ARG A 23 7.169 -6.212 -0.942 1.00 0.00 C ATOM 363 CD ARG A 23 6.239 -6.157 -2.143 1.00 0.00 C ATOM 364 NE ARG A 23 6.770 -5.311 -3.209 1.00 0.00 N ATOM 365 CZ ARG A 23 7.750 -5.680 -4.030 1.00 0.00 C ATOM 366 NH1 ARG A 23 8.308 -6.879 -3.912 1.00 0.00 N ATOM 367 NH2 ARG A 23 8.174 -4.850 -4.973 1.00 0.00 N ATOM 0 H ARG A 23 4.041 -7.279 0.336 1.00 0.00 H new ATOM 0 HA ARG A 23 6.217 -8.545 -1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.729 -6.203 0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.235 -7.003 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.480 -5.202 -0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.071 -6.764 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.081 -7.165 -2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.266 -5.778 -1.831 1.00 0.00 H new ATOM 0 HE ARG A 23 6.366 -4.383 -3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.986 -7.523 -3.189 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.059 -7.157 -4.544 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.749 -3.928 -5.070 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.925 -5.134 -5.602 1.00 0.00 H new ATOM 381 N VAL A 24 5.634 -9.233 2.120 1.00 0.00 N ATOM 382 CA VAL A 24 5.923 -10.187 3.184 1.00 0.00 C ATOM 383 C VAL A 24 5.759 -11.606 2.671 1.00 0.00 C ATOM 384 O VAL A 24 6.462 -12.523 3.095 1.00 0.00 O ATOM 385 CB VAL A 24 5.000 -9.984 4.400 1.00 0.00 C ATOM 386 CG1 VAL A 24 5.531 -10.740 5.607 1.00 0.00 C ATOM 387 CG2 VAL A 24 4.842 -8.504 4.716 1.00 0.00 C ATOM 0 H VAL A 24 4.905 -8.556 2.346 1.00 0.00 H new ATOM 0 HA VAL A 24 6.952 -10.018 3.500 1.00 0.00 H new ATOM 0 HB VAL A 24 4.017 -10.384 4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.865 -10.584 6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.582 -11.804 5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.527 -10.375 5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.186 -8.384 5.578 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.818 -8.074 4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.408 -7.993 3.857 1.00 0.00 H new ATOM 397 N LEU A 25 4.828 -11.771 1.743 1.00 0.00 N ATOM 398 CA LEU A 25 4.565 -13.070 1.148 1.00 0.00 C ATOM 399 C LEU A 25 5.798 -13.616 0.447 1.00 0.00 C ATOM 400 O LEU A 25 5.890 -14.815 0.182 1.00 0.00 O ATOM 401 CB LEU A 25 3.404 -12.969 0.158 1.00 0.00 C ATOM 402 CG LEU A 25 2.011 -13.071 0.779 1.00 0.00 C ATOM 403 CD1 LEU A 25 0.961 -12.516 -0.171 1.00 0.00 C ATOM 404 CD2 LEU A 25 1.694 -14.515 1.140 1.00 0.00 C ATOM 0 H LEU A 25 4.241 -11.017 1.386 1.00 0.00 H new ATOM 0 HA LEU A 25 4.298 -13.759 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.480 -12.019 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.512 -13.758 -0.586 1.00 0.00 H new ATOM 0 HG LEU A 25 1.996 -12.476 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.024 -12.597 0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.178 -11.469 -0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.976 -13.084 -1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.699 -14.570 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.727 -15.130 0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.429 -14.881 1.857 1.00 0.00 H new ATOM 416 N ASP A 26 6.739 -12.737 0.134 1.00 0.00 N ATOM 417 CA ASP A 26 7.949 -13.151 -0.550 1.00 0.00 C ATOM 418 C ASP A 26 9.112 -12.212 -0.244 1.00 0.00 C ATOM 419 O ASP A 26 9.977 -11.985 -1.090 1.00 0.00 O ATOM 420 CB ASP A 26 7.674 -13.202 -2.046 1.00 0.00 C ATOM 421 CG ASP A 26 8.672 -14.062 -2.795 1.00 0.00 C ATOM 422 OD1 ASP A 26 9.183 -15.034 -2.199 1.00 0.00 O ATOM 423 OD2 ASP A 26 8.943 -13.765 -3.977 1.00 0.00 O ATOM 0 H ASP A 26 6.686 -11.740 0.342 1.00 0.00 H new ATOM 0 HA ASP A 26 8.237 -14.141 -0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.669 -13.589 -2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.697 -12.190 -2.450 1.00 0.00 H new ATOM 428 N GLU A 27 9.128 -11.670 0.969 1.00 0.00 N ATOM 429 CA GLU A 27 10.186 -10.758 1.386 1.00 0.00 C ATOM 430 C GLU A 27 11.367 -11.525 1.972 1.00 0.00 C ATOM 431 O GLU A 27 11.186 -12.464 2.747 1.00 0.00 O ATOM 432 CB GLU A 27 9.652 -9.758 2.413 1.00 0.00 C ATOM 433 CG GLU A 27 9.102 -8.484 1.794 1.00 0.00 C ATOM 434 CD GLU A 27 10.068 -7.321 1.899 1.00 0.00 C ATOM 435 OE1 GLU A 27 10.668 -7.143 2.980 1.00 0.00 O ATOM 436 OE2 GLU A 27 10.225 -6.587 0.900 1.00 0.00 O ATOM 0 H GLU A 27 8.419 -11.847 1.681 1.00 0.00 H new ATOM 0 HA GLU A 27 10.530 -10.215 0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.866 -10.236 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.453 -9.499 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.870 -8.665 0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.166 -8.220 2.286 1.00 0.00 H new