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 -44:sc= 0.0439 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 -11.237 15.645 -3.559 1.00 0.00 N ATOM 55 CA LEU A 4 -10.197 15.000 -2.771 1.00 0.00 C ATOM 56 C LEU A 4 -10.567 13.560 -2.417 1.00 0.00 C ATOM 57 O LEU A 4 -9.702 12.767 -2.045 1.00 0.00 O ATOM 58 CB LEU A 4 -9.908 15.801 -1.501 1.00 0.00 C ATOM 59 CG LEU A 4 -9.014 17.026 -1.697 1.00 0.00 C ATOM 60 CD1 LEU A 4 -9.854 18.256 -2.006 1.00 0.00 C ATOM 61 CD2 LEU A 4 -8.155 17.262 -0.464 1.00 0.00 C ATOM 0 HA LEU A 4 -9.295 14.971 -3.383 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.856 16.127 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.438 15.140 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.355 16.839 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.201 19.118 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.426 18.086 -2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.538 18.446 -1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.525 18.138 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.798 17.428 0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.526 16.390 -0.287 1.00 0.00 H new ATOM 73 N MET A 5 -11.849 13.224 -2.525 1.00 0.00 N ATOM 74 CA MET A 5 -12.311 11.877 -2.206 1.00 0.00 C ATOM 75 C MET A 5 -11.535 10.827 -2.995 1.00 0.00 C ATOM 76 O MET A 5 -11.065 9.838 -2.433 1.00 0.00 O ATOM 77 CB MET A 5 -13.808 11.746 -2.492 1.00 0.00 C ATOM 78 CG MET A 5 -14.533 10.826 -1.525 1.00 0.00 C ATOM 79 SD MET A 5 -15.847 9.880 -2.319 1.00 0.00 S ATOM 80 CE MET A 5 -16.928 9.568 -0.926 1.00 0.00 C ATOM 0 H MET A 5 -12.584 13.863 -2.830 1.00 0.00 H new ATOM 0 HA MET A 5 -12.135 11.705 -1.144 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.265 12.735 -2.452 1.00 0.00 H new ATOM 0 HB3 MET A 5 -13.944 11.373 -3.507 1.00 0.00 H new ATOM 0 HG2 MET A 5 -13.816 10.139 -1.077 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.956 11.419 -0.714 1.00 0.00 H new ATOM 0 HE1 MET A 5 -17.791 8.990 -1.257 1.00 0.00 H new ATOM 0 HE2 MET A 5 -16.387 9.007 -0.164 1.00 0.00 H new ATOM 0 HE3 MET A 5 -17.265 10.516 -0.508 1.00 0.00 H new ATOM 90 N SER A 6 -11.397 11.051 -4.296 1.00 0.00 N ATOM 91 CA SER A 6 -10.668 10.125 -5.154 1.00 0.00 C ATOM 92 C SER A 6 -9.161 10.246 -4.933 1.00 0.00 C ATOM 93 O SER A 6 -8.383 9.439 -5.443 1.00 0.00 O ATOM 94 CB SER A 6 -11.002 10.387 -6.624 1.00 0.00 C ATOM 95 OG SER A 6 -10.653 9.276 -7.432 1.00 0.00 O ATOM 0 H SER A 6 -11.779 11.864 -4.779 1.00 0.00 H new ATOM 0 HA SER A 6 -10.975 9.112 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.067 10.595 -6.727 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.469 11.273 -6.969 1.00 0.00 H new ATOM 0 HG SER A 6 -9.767 8.948 -7.172 1.00 0.00 H new ATOM 101 N LEU A 7 -8.754 11.260 -4.172 1.00 0.00 N ATOM 102 CA LEU A 7 -7.343 11.487 -3.888 1.00 0.00 C ATOM 103 C LEU A 7 -6.930 10.833 -2.572 1.00 0.00 C ATOM 104 O LEU A 7 -5.743 10.618 -2.330 1.00 0.00 O ATOM 105 CB LEU A 7 -7.046 12.986 -3.839 1.00 0.00 C ATOM 106 CG LEU A 7 -5.583 13.363 -4.076 1.00 0.00 C ATOM 107 CD1 LEU A 7 -5.485 14.692 -4.809 1.00 0.00 C ATOM 108 CD2 LEU A 7 -4.829 13.424 -2.756 1.00 0.00 C ATOM 0 H LEU A 7 -9.384 11.937 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.764 11.032 -4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.660 13.487 -4.587 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.351 13.370 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.126 12.594 -4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.436 14.943 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.990 14.615 -5.772 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.958 15.472 -4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.790 13.694 -2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.287 14.172 -2.109 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.869 12.450 -2.269 1.00 0.00 H new ATOM 120 N VAL A 8 -7.905 10.520 -1.720 1.00 0.00 N ATOM 121 CA VAL A 8 -7.608 9.893 -0.437 1.00 0.00 C ATOM 122 C VAL A 8 -7.762 8.374 -0.511 1.00 0.00 C ATOM 123 O VAL A 8 -6.925 7.634 0.001 1.00 0.00 O ATOM 124 CB VAL A 8 -8.504 10.454 0.692 1.00 0.00 C ATOM 125 CG1 VAL A 8 -9.892 9.827 0.664 1.00 0.00 C ATOM 126 CG2 VAL A 8 -7.845 10.239 2.047 1.00 0.00 C ATOM 0 H VAL A 8 -8.896 10.689 -1.893 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.570 10.129 -0.204 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.622 11.525 0.526 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -10.496 10.243 1.470 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.368 10.040 -0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.807 8.748 0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.487 10.639 2.832 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.692 9.173 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.883 10.751 2.069 1.00 0.00 H new ATOM 136 N ILE A 9 -8.843 7.924 -1.145 1.00 0.00 N ATOM 137 CA ILE A 9 -9.132 6.504 -1.290 1.00 0.00 C ATOM 138 C ILE A 9 -8.173 5.821 -2.268 1.00 0.00 C ATOM 139 O ILE A 9 -8.020 4.600 -2.248 1.00 0.00 O ATOM 140 CB ILE A 9 -10.587 6.285 -1.764 1.00 0.00 C ATOM 141 CG1 ILE A 9 -11.055 4.880 -1.391 1.00 0.00 C ATOM 142 CG2 ILE A 9 -10.719 6.519 -3.264 1.00 0.00 C ATOM 143 CD1 ILE A 9 -11.021 4.619 0.098 1.00 0.00 C ATOM 0 H ILE A 9 -9.540 8.534 -1.571 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.997 6.054 -0.306 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.224 7.011 -1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.071 4.733 -1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.426 4.148 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.753 6.358 -3.568 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.427 7.542 -3.500 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.071 5.825 -3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.365 3.604 0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.001 4.735 0.465 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.672 5.329 0.607 1.00 0.00 H new ATOM 155 N ALA A 10 -7.542 6.612 -3.131 1.00 0.00 N ATOM 156 CA ALA A 10 -6.615 6.077 -4.124 1.00 0.00 C ATOM 157 C ALA A 10 -5.270 5.687 -3.508 1.00 0.00 C ATOM 158 O ALA A 10 -4.875 4.522 -3.556 1.00 0.00 O ATOM 159 CB ALA A 10 -6.408 7.087 -5.242 1.00 0.00 C ATOM 0 H ALA A 10 -7.655 7.625 -3.163 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.060 5.169 -4.531 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.715 6.679 -5.978 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.363 7.299 -5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.997 8.008 -4.829 1.00 0.00 H new ATOM 165 N PRO A 11 -4.538 6.659 -2.936 1.00 0.00 N ATOM 166 CA PRO A 11 -3.223 6.408 -2.330 1.00 0.00 C ATOM 167 C PRO A 11 -3.287 5.487 -1.114 1.00 0.00 C ATOM 168 O PRO A 11 -2.290 4.867 -0.745 1.00 0.00 O ATOM 169 CB PRO A 11 -2.743 7.804 -1.917 1.00 0.00 C ATOM 170 CG PRO A 11 -3.983 8.618 -1.805 1.00 0.00 C ATOM 171 CD PRO A 11 -4.922 8.079 -2.846 1.00 0.00 C ATOM 0 HA PRO A 11 -2.558 5.898 -3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.204 7.772 -0.970 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.061 8.222 -2.658 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.416 8.536 -0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.774 9.674 -1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.964 8.197 -2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.802 8.591 -3.801 1.00 0.00 H new ATOM 179 N ILE A 12 -4.458 5.400 -0.491 1.00 0.00 N ATOM 180 CA ILE A 12 -4.630 4.552 0.682 1.00 0.00 C ATOM 181 C ILE A 12 -4.710 3.084 0.290 1.00 0.00 C ATOM 182 O ILE A 12 -4.314 2.202 1.052 1.00 0.00 O ATOM 183 CB ILE A 12 -5.891 4.947 1.478 1.00 0.00 C ATOM 184 CG1 ILE A 12 -6.004 4.122 2.769 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.135 4.800 0.614 1.00 0.00 C ATOM 186 CD1 ILE A 12 -6.533 2.710 2.572 1.00 0.00 C ATOM 0 H ILE A 12 -5.297 5.904 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.756 4.700 1.317 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.804 5.995 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.021 4.066 3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.658 4.648 3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.015 5.083 1.192 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.050 5.448 -0.259 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.232 3.764 0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.579 2.201 3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.531 2.753 2.136 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.868 2.162 1.904 1.00 0.00 H new ATOM 198 N PHE A 13 -5.218 2.830 -0.905 1.00 0.00 N ATOM 199 CA PHE A 13 -5.345 1.469 -1.407 1.00 0.00 C ATOM 200 C PHE A 13 -3.969 0.851 -1.623 1.00 0.00 C ATOM 201 O PHE A 13 -3.573 -0.070 -0.909 1.00 0.00 O ATOM 202 CB PHE A 13 -6.140 1.456 -2.715 1.00 0.00 C ATOM 203 CG PHE A 13 -7.149 0.347 -2.793 1.00 0.00 C ATOM 204 CD1 PHE A 13 -8.320 0.405 -2.053 1.00 0.00 C ATOM 205 CD2 PHE A 13 -6.927 -0.753 -3.605 1.00 0.00 C ATOM 206 CE1 PHE A 13 -9.251 -0.615 -2.123 1.00 0.00 C ATOM 207 CE2 PHE A 13 -7.854 -1.776 -3.679 1.00 0.00 C ATOM 208 CZ PHE A 13 -9.018 -1.706 -2.937 1.00 0.00 C ATOM 0 H PHE A 13 -5.550 3.549 -1.548 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.881 0.877 -0.665 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.653 2.411 -2.829 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.447 1.365 -3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.507 1.256 -1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.019 -0.812 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.159 -0.559 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.669 -2.629 -4.316 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.744 -2.503 -2.994 1.00 0.00 H new ATOM 218 N VAL A 14 -3.242 1.370 -2.607 1.00 0.00 N ATOM 219 CA VAL A 14 -1.906 0.875 -2.914 1.00 0.00 C ATOM 220 C VAL A 14 -1.016 0.872 -1.674 1.00 0.00 C ATOM 221 O VAL A 14 -0.057 0.106 -1.591 1.00 0.00 O ATOM 222 CB VAL A 14 -1.233 1.720 -4.012 1.00 0.00 C ATOM 223 CG1 VAL A 14 0.069 1.075 -4.462 1.00 0.00 C ATOM 224 CG2 VAL A 14 -2.175 1.915 -5.189 1.00 0.00 C ATOM 0 H VAL A 14 -3.556 2.134 -3.206 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.025 -0.148 -3.272 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.000 2.701 -3.597 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.529 1.687 -5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.748 0.995 -3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.136 0.080 -4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.682 2.514 -5.954 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.443 0.944 -5.605 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.077 2.427 -4.853 1.00 0.00 H new ATOM 234 N GLY A 15 -1.339 1.733 -0.712 1.00 0.00 N ATOM 235 CA GLY A 15 -0.556 1.808 0.507 1.00 0.00 C ATOM 236 C GLY A 15 -0.850 0.666 1.460 1.00 0.00 C ATOM 237 O GLY A 15 0.031 0.219 2.194 1.00 0.00 O ATOM 0 H GLY A 15 -2.128 2.378 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.504 1.802 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.759 2.755 1.007 1.00 0.00 H new ATOM 241 N LEU A 16 -2.093 0.193 1.451 1.00 0.00 N ATOM 242 CA LEU A 16 -2.499 -0.903 2.323 1.00 0.00 C ATOM 243 C LEU A 16 -2.192 -2.254 1.683 1.00 0.00 C ATOM 244 O LEU A 16 -1.938 -3.237 2.379 1.00 0.00 O ATOM 245 CB LEU A 16 -3.991 -0.803 2.645 1.00 0.00 C ATOM 246 CG LEU A 16 -4.320 -0.169 3.998 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.729 1.229 4.089 1.00 0.00 C ATOM 248 CD2 LEU A 16 -5.825 -0.131 4.215 1.00 0.00 C ATOM 0 H LEU A 16 -2.835 0.551 0.850 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.930 -0.825 3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.478 -0.223 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.421 -1.804 2.616 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.875 -0.780 4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.973 1.665 5.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.646 1.174 3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.144 1.852 3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.042 0.323 5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.292 0.457 3.425 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.221 -1.146 4.194 1.00 0.00 H new ATOM 260 N VAL A 17 -2.209 -2.296 0.354 1.00 0.00 N ATOM 261 CA VAL A 17 -1.924 -3.530 -0.371 1.00 0.00 C ATOM 262 C VAL A 17 -0.433 -3.810 -0.370 1.00 0.00 C ATOM 263 O VAL A 17 0.016 -4.865 0.077 1.00 0.00 O ATOM 264 CB VAL A 17 -2.393 -3.475 -1.840 1.00 0.00 C ATOM 265 CG1 VAL A 17 -2.711 -4.873 -2.346 1.00 0.00 C ATOM 266 CG2 VAL A 17 -3.597 -2.555 -2.007 1.00 0.00 C ATOM 0 H VAL A 17 -2.416 -1.494 -0.241 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.472 -4.319 0.144 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.579 -3.063 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.041 -4.818 -3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.818 -5.495 -2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.502 -5.309 -1.737 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.901 -2.540 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.422 -2.920 -1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.330 -1.546 -1.692 1.00 0.00 H new ATOM 276 N LEU A 18 0.329 -2.850 -0.881 1.00 0.00 N ATOM 277 CA LEU A 18 1.775 -2.977 -0.954 1.00 0.00 C ATOM 278 C LEU A 18 2.343 -3.455 0.379 1.00 0.00 C ATOM 279 O LEU A 18 3.318 -4.206 0.420 1.00 0.00 O ATOM 280 CB LEU A 18 2.405 -1.639 -1.342 1.00 0.00 C ATOM 281 CG LEU A 18 2.544 -1.401 -2.847 1.00 0.00 C ATOM 282 CD1 LEU A 18 2.793 0.071 -3.133 1.00 0.00 C ATOM 283 CD2 LEU A 18 3.666 -2.255 -3.418 1.00 0.00 C ATOM 0 H LEU A 18 -0.035 -1.972 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 18 2.015 -3.717 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.805 -0.835 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.393 -1.574 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 18 1.611 -1.690 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.889 0.222 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.957 0.661 -2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.712 0.387 -2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.752 -2.074 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.605 -1.995 -2.930 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.446 -3.308 -3.244 1.00 0.00 H new ATOM 295 N GLU A 19 1.718 -3.016 1.467 1.00 0.00 N ATOM 296 CA GLU A 19 2.148 -3.397 2.806 1.00 0.00 C ATOM 297 C GLU A 19 1.890 -4.880 3.048 1.00 0.00 C ATOM 298 O GLU A 19 2.691 -5.566 3.683 1.00 0.00 O ATOM 299 CB GLU A 19 1.412 -2.562 3.855 1.00 0.00 C ATOM 300 CG GLU A 19 2.135 -1.277 4.225 1.00 0.00 C ATOM 301 CD GLU A 19 1.224 -0.269 4.899 1.00 0.00 C ATOM 302 OE1 GLU A 19 0.626 -0.613 5.941 1.00 0.00 O ATOM 303 OE2 GLU A 19 1.107 0.863 4.385 1.00 0.00 O ATOM 0 H GLU A 19 0.910 -2.394 1.446 1.00 0.00 H new ATOM 0 HA GLU A 19 3.219 -3.210 2.890 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.419 -2.315 3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.273 -3.163 4.754 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.967 -1.511 4.890 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.561 -0.832 3.326 1.00 0.00 H new ATOM 310 N MET A 20 0.763 -5.365 2.536 1.00 0.00 N ATOM 311 CA MET A 20 0.384 -6.761 2.687 1.00 0.00 C ATOM 312 C MET A 20 1.500 -7.695 2.235 1.00 0.00 C ATOM 313 O MET A 20 1.831 -8.661 2.922 1.00 0.00 O ATOM 314 CB MET A 20 -0.881 -7.042 1.881 1.00 0.00 C ATOM 315 CG MET A 20 -1.675 -8.218 2.408 1.00 0.00 C ATOM 316 SD MET A 20 -2.966 -8.755 1.270 1.00 0.00 S ATOM 317 CE MET A 20 -4.404 -7.970 1.995 1.00 0.00 C ATOM 0 H MET A 20 0.093 -4.805 2.009 1.00 0.00 H new ATOM 0 HA MET A 20 0.197 -6.946 3.745 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.513 -6.154 1.887 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.608 -7.232 0.843 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.998 -9.050 2.601 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.127 -7.947 3.362 1.00 0.00 H new ATOM 0 HE1 MET A 20 -5.287 -8.209 1.402 1.00 0.00 H new ATOM 0 HE2 MET A 20 -4.542 -8.333 3.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 -4.259 -6.890 2.011 1.00 0.00 H new ATOM 327 N ILE A 21 2.078 -7.401 1.076 1.00 0.00 N ATOM 328 CA ILE A 21 3.153 -8.214 0.536 1.00 0.00 C ATOM 329 C ILE A 21 4.502 -7.714 1.037 1.00 0.00 C ATOM 330 O ILE A 21 5.413 -8.504 1.284 1.00 0.00 O ATOM 331 CB ILE A 21 3.118 -8.236 -1.014 1.00 0.00 C ATOM 332 CG1 ILE A 21 4.424 -8.797 -1.587 1.00 0.00 C ATOM 333 CG2 ILE A 21 2.833 -6.847 -1.572 1.00 0.00 C ATOM 334 CD1 ILE A 21 5.594 -7.845 -1.462 1.00 0.00 C ATOM 0 H ILE A 21 1.818 -6.605 0.494 1.00 0.00 H new ATOM 0 HA ILE A 21 3.010 -9.236 0.886 1.00 0.00 H new ATOM 0 HB ILE A 21 2.307 -8.896 -1.320 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.666 -9.728 -1.075 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.275 -9.042 -2.639 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.814 -6.889 -2.661 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.868 -6.499 -1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.614 -6.158 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.485 -8.306 -1.887 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.371 -6.923 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.769 -7.620 -0.410 1.00 0.00 H new ATOM 346 N SER A 22 4.626 -6.401 1.187 1.00 0.00 N ATOM 347 CA SER A 22 5.869 -5.808 1.660 1.00 0.00 C ATOM 348 C SER A 22 6.266 -6.393 3.010 1.00 0.00 C ATOM 349 O SER A 22 7.448 -6.450 3.350 1.00 0.00 O ATOM 350 CB SER A 22 5.732 -4.289 1.763 1.00 0.00 C ATOM 351 OG SER A 22 6.932 -3.698 2.231 1.00 0.00 O ATOM 0 H SER A 22 3.884 -5.730 0.989 1.00 0.00 H new ATOM 0 HA SER A 22 6.653 -6.040 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.477 -3.877 0.787 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.913 -4.040 2.438 1.00 0.00 H new ATOM 0 HG SER A 22 6.818 -2.726 2.286 1.00 0.00 H new ATOM 357 N ARG A 23 5.272 -6.839 3.773 1.00 0.00 N ATOM 358 CA ARG A 23 5.526 -7.432 5.077 1.00 0.00 C ATOM 359 C ARG A 23 6.091 -8.836 4.914 1.00 0.00 C ATOM 360 O ARG A 23 7.058 -9.207 5.576 1.00 0.00 O ATOM 361 CB ARG A 23 4.242 -7.467 5.911 1.00 0.00 C ATOM 362 CG ARG A 23 4.187 -6.397 6.990 1.00 0.00 C ATOM 363 CD ARG A 23 4.508 -5.021 6.428 1.00 0.00 C ATOM 364 NE ARG A 23 4.225 -3.958 7.389 1.00 0.00 N ATOM 365 CZ ARG A 23 4.420 -2.664 7.141 1.00 0.00 C ATOM 366 NH1 ARG A 23 4.898 -2.271 5.967 1.00 0.00 N ATOM 367 NH2 ARG A 23 4.137 -1.762 8.070 1.00 0.00 N ATOM 0 H ARG A 23 4.287 -6.800 3.510 1.00 0.00 H new ATOM 0 HA ARG A 23 6.259 -6.818 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.385 -7.347 5.248 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.149 -8.447 6.378 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.195 -6.384 7.441 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.894 -6.641 7.783 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.559 -4.982 6.143 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.926 -4.855 5.522 1.00 0.00 H new ATOM 0 HE ARG A 23 3.857 -4.222 8.303 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.118 -2.961 5.249 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.045 -1.279 5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.770 -2.059 8.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.286 -0.771 7.881 1.00 0.00 H new ATOM 381 N VAL A 24 5.492 -9.606 4.010 1.00 0.00 N ATOM 382 CA VAL A 24 5.952 -10.963 3.741 1.00 0.00 C ATOM 383 C VAL A 24 7.419 -10.947 3.356 1.00 0.00 C ATOM 384 O VAL A 24 8.168 -11.878 3.655 1.00 0.00 O ATOM 385 CB VAL A 24 5.143 -11.631 2.613 1.00 0.00 C ATOM 386 CG1 VAL A 24 5.369 -13.135 2.613 1.00 0.00 C ATOM 387 CG2 VAL A 24 3.662 -11.308 2.745 1.00 0.00 C ATOM 0 H VAL A 24 4.689 -9.314 3.453 1.00 0.00 H new ATOM 0 HA VAL A 24 5.808 -11.541 4.654 1.00 0.00 H new ATOM 0 HB VAL A 24 5.491 -11.232 1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.790 -13.590 1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.428 -13.344 2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.052 -13.551 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.111 -11.790 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.294 -11.673 3.704 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.518 -10.229 2.688 1.00 0.00 H new ATOM 397 N LEU A 25 7.823 -9.869 2.699 1.00 0.00 N ATOM 398 CA LEU A 25 9.202 -9.703 2.277 1.00 0.00 C ATOM 399 C LEU A 25 10.146 -9.709 3.468 1.00 0.00 C ATOM 400 O LEU A 25 11.350 -9.916 3.315 1.00 0.00 O ATOM 401 CB LEU A 25 9.359 -8.399 1.494 1.00 0.00 C ATOM 402 CG LEU A 25 8.963 -8.476 0.019 1.00 0.00 C ATOM 403 CD1 LEU A 25 8.755 -7.082 -0.551 1.00 0.00 C ATOM 404 CD2 LEU A 25 10.019 -9.227 -0.777 1.00 0.00 C ATOM 0 H LEU A 25 7.210 -9.094 2.447 1.00 0.00 H new ATOM 0 HA LEU A 25 9.461 -10.544 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.757 -7.629 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.398 -8.077 1.559 1.00 0.00 H new ATOM 0 HG LEU A 25 8.022 -9.021 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.474 -7.157 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.963 -6.577 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.679 -6.511 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.721 -9.272 -1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.974 -8.709 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.119 -10.239 -0.384 1.00 0.00 H new ATOM 416 N ASP A 26 9.603 -9.469 4.653 1.00 0.00 N ATOM 417 CA ASP A 26 10.413 -9.436 5.854 1.00 0.00 C ATOM 418 C ASP A 26 9.592 -9.795 7.089 1.00 0.00 C ATOM 419 O ASP A 26 9.834 -9.278 8.180 1.00 0.00 O ATOM 420 CB ASP A 26 11.025 -8.049 5.995 1.00 0.00 C ATOM 421 CG ASP A 26 12.229 -8.032 6.917 1.00 0.00 C ATOM 422 OD1 ASP A 26 13.098 -8.917 6.775 1.00 0.00 O ATOM 423 OD2 ASP A 26 12.301 -7.134 7.782 1.00 0.00 O ATOM 0 H ASP A 26 8.609 -9.295 4.804 1.00 0.00 H new ATOM 0 HA ASP A 26 11.205 -10.180 5.771 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.321 -7.685 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.271 -7.360 6.376 1.00 0.00 H new ATOM 428 N GLU A 27 8.620 -10.683 6.909 1.00 0.00 N ATOM 429 CA GLU A 27 7.762 -11.113 8.007 1.00 0.00 C ATOM 430 C GLU A 27 8.584 -11.747 9.124 1.00 0.00 C ATOM 431 O GLU A 27 8.227 -11.657 10.299 1.00 0.00 O ATOM 432 CB GLU A 27 6.713 -12.104 7.503 1.00 0.00 C ATOM 433 CG GLU A 27 7.306 -13.272 6.734 1.00 0.00 C ATOM 434 CD GLU A 27 6.481 -14.537 6.866 1.00 0.00 C ATOM 435 OE1 GLU A 27 6.687 -15.279 7.850 1.00 0.00 O ATOM 436 OE2 GLU A 27 5.630 -14.786 5.987 1.00 0.00 O ATOM 0 H GLU A 27 8.407 -11.119 6.012 1.00 0.00 H new ATOM 0 HA GLU A 27 7.258 -10.234 8.407 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.148 -12.487 8.353 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.006 -11.578 6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.388 -13.004 5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.317 -13.463 7.094 1.00 0.00 H new