USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 172 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 TRP N :NH3+ 151:sc= 0.328 (180deg=0.109) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.0462 (180deg=-0.516) USER MOD Single : A 19 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 38.907 13.817 17.848 1.00 0.00 N ATOM 2 CA TRP A 1 38.846 12.912 16.706 1.00 0.00 C ATOM 3 C TRP A 1 39.410 13.585 15.458 1.00 0.00 C ATOM 4 O TRP A 1 39.193 14.774 15.232 1.00 0.00 O ATOM 5 CB TRP A 1 37.397 12.493 16.447 1.00 0.00 C ATOM 6 CG TRP A 1 36.867 11.766 17.641 1.00 0.00 C ATOM 7 CD1 TRP A 1 35.878 12.217 18.451 1.00 0.00 C ATOM 8 CD2 TRP A 1 37.275 10.473 18.173 1.00 0.00 C ATOM 9 NE1 TRP A 1 35.652 11.284 19.449 1.00 0.00 N ATOM 10 CE2 TRP A 1 36.486 10.190 19.323 1.00 0.00 C ATOM 11 CE3 TRP A 1 38.246 9.520 17.773 1.00 0.00 C ATOM 12 CZ2 TRP A 1 36.653 9.000 20.056 1.00 0.00 C ATOM 13 CZ3 TRP A 1 38.419 8.321 18.507 1.00 0.00 C ATOM 14 CH2 TRP A 1 37.623 8.064 19.646 1.00 0.00 C ATOM 0 H1 TRP A 1 38.137 13.593 18.510 1.00 0.00 H new ATOM 0 H2 TRP A 1 39.821 13.706 18.331 1.00 0.00 H new ATOM 0 H3 TRP A 1 38.806 14.798 17.519 1.00 0.00 H new ATOM 0 HA TRP A 1 39.445 12.030 16.934 1.00 0.00 H new ATOM 0 HB2 TRP A 1 36.785 13.371 16.241 1.00 0.00 H new ATOM 0 HB3 TRP A 1 37.344 11.854 15.566 1.00 0.00 H new ATOM 0 HD1 TRP A 1 35.351 13.153 18.336 1.00 0.00 H new ATOM 0 HE1 TRP A 1 34.955 11.391 20.186 1.00 0.00 H new ATOM 0 HE3 TRP A 1 38.857 9.710 16.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 36.043 8.806 20.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 39.161 7.601 18.195 1.00 0.00 H new ATOM 0 HH2 TRP A 1 37.758 7.149 20.203 1.00 0.00 H new ATOM 27 N LEU A 2 40.134 12.815 14.652 1.00 0.00 N ATOM 28 CA LEU A 2 40.722 13.345 13.426 1.00 0.00 C ATOM 29 C LEU A 2 39.650 14.047 12.595 1.00 0.00 C ATOM 30 O LEU A 2 39.961 14.834 11.703 1.00 0.00 O ATOM 31 CB LEU A 2 41.355 12.196 12.626 1.00 0.00 C ATOM 32 CG LEU A 2 41.898 12.689 11.272 1.00 0.00 C ATOM 33 CD1 LEU A 2 42.888 13.852 11.475 1.00 0.00 C ATOM 34 CD2 LEU A 2 42.613 11.524 10.577 1.00 0.00 C ATOM 0 H LEU A 2 40.327 11.828 14.824 1.00 0.00 H new ATOM 0 HA LEU A 2 41.495 14.072 13.677 1.00 0.00 H new ATOM 0 HB2 LEU A 2 42.164 11.750 13.204 1.00 0.00 H new ATOM 0 HB3 LEU A 2 40.614 11.414 12.460 1.00 0.00 H new ATOM 0 HG LEU A 2 41.069 13.045 10.660 1.00 0.00 H new ATOM 0 HD11 LEU A 2 43.260 14.186 10.507 1.00 0.00 H new ATOM 0 HD12 LEU A 2 42.381 14.678 11.974 1.00 0.00 H new ATOM 0 HD13 LEU A 2 43.724 13.516 12.089 1.00 0.00 H new ATOM 0 HD21 LEU A 2 43.003 11.858 9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 2 43.436 11.177 11.202 1.00 0.00 H new ATOM 0 HD23 LEU A 2 41.909 10.707 10.418 1.00 0.00 H new ATOM 46 N ARG A 3 38.388 13.750 12.908 1.00 0.00 N ATOM 47 CA ARG A 3 37.250 14.343 12.204 1.00 0.00 C ATOM 48 C ARG A 3 37.069 13.694 10.831 1.00 0.00 C ATOM 49 O ARG A 3 35.949 13.368 10.434 1.00 0.00 O ATOM 50 CB ARG A 3 37.437 15.867 12.056 1.00 0.00 C ATOM 51 CG ARG A 3 36.075 16.548 11.865 1.00 0.00 C ATOM 52 CD ARG A 3 36.279 18.054 11.681 1.00 0.00 C ATOM 53 NE ARG A 3 36.864 18.632 12.926 1.00 0.00 N ATOM 54 CZ ARG A 3 36.102 18.865 13.961 1.00 0.00 C ATOM 55 NH1 ARG A 3 35.719 20.083 14.229 1.00 0.00 N ATOM 56 NH2 ARG A 3 35.723 17.879 14.729 1.00 0.00 N ATOM 0 H ARG A 3 38.127 13.099 13.648 1.00 0.00 H new ATOM 0 HA ARG A 3 36.352 14.161 12.794 1.00 0.00 H new ATOM 0 HB2 ARG A 3 37.932 16.268 12.940 1.00 0.00 H new ATOM 0 HB3 ARG A 3 38.082 16.081 11.204 1.00 0.00 H new ATOM 0 HG2 ARG A 3 35.566 16.130 10.996 1.00 0.00 H new ATOM 0 HG3 ARG A 3 35.438 16.359 12.729 1.00 0.00 H new ATOM 0 HD2 ARG A 3 36.940 18.242 10.835 1.00 0.00 H new ATOM 0 HD3 ARG A 3 35.328 18.536 11.456 1.00 0.00 H new ATOM 0 HE ARG A 3 37.860 18.846 12.969 1.00 0.00 H new ATOM 0 HH11 ARG A 3 36.015 20.854 13.630 1.00 0.00 H new ATOM 0 HH12 ARG A 3 35.124 20.264 15.037 1.00 0.00 H new ATOM 0 HH21 ARG A 3 36.022 16.926 14.521 1.00 0.00 H new ATOM 0 HH22 ARG A 3 35.128 18.062 15.537 1.00 0.00 H new ATOM 70 N ARG A 4 38.173 13.504 10.115 1.00 0.00 N ATOM 71 CA ARG A 4 38.122 12.886 8.793 1.00 0.00 C ATOM 72 C ARG A 4 37.959 11.374 8.922 1.00 0.00 C ATOM 73 O ARG A 4 37.546 10.704 7.976 1.00 0.00 O ATOM 74 CB ARG A 4 39.406 13.203 8.012 1.00 0.00 C ATOM 75 CG ARG A 4 39.768 14.686 8.173 1.00 0.00 C ATOM 76 CD ARG A 4 38.625 15.572 7.657 1.00 0.00 C ATOM 77 NE ARG A 4 37.549 15.644 8.683 1.00 0.00 N ATOM 78 CZ ARG A 4 36.390 16.159 8.378 1.00 0.00 C ATOM 79 NH1 ARG A 4 35.340 15.390 8.280 1.00 0.00 N ATOM 80 NH2 ARG A 4 36.279 17.444 8.170 1.00 0.00 N ATOM 0 H ARG A 4 39.109 13.767 10.425 1.00 0.00 H new ATOM 0 HA ARG A 4 37.266 13.291 8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 4 40.224 12.580 8.373 1.00 0.00 H new ATOM 0 HB3 ARG A 4 39.267 12.967 6.957 1.00 0.00 H new ATOM 0 HG2 ARG A 4 39.964 14.908 9.222 1.00 0.00 H new ATOM 0 HG3 ARG A 4 40.684 14.906 7.624 1.00 0.00 H new ATOM 0 HD2 ARG A 4 38.998 16.572 7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 4 38.228 15.166 6.727 1.00 0.00 H new ATOM 0 HE ARG A 4 37.718 15.291 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 4 35.426 14.387 8.442 1.00 0.00 H new ATOM 0 HH12 ARG A 4 34.434 15.792 8.042 1.00 0.00 H new ATOM 0 HH21 ARG A 4 37.099 18.046 8.246 1.00 0.00 H new ATOM 0 HH22 ARG A 4 35.372 17.846 7.932 1.00 0.00 H new ATOM 94 N ILE A 5 38.287 10.852 10.109 1.00 0.00 N ATOM 95 CA ILE A 5 38.183 9.413 10.392 1.00 0.00 C ATOM 96 C ILE A 5 38.509 8.569 9.158 1.00 0.00 C ATOM 97 O ILE A 5 37.892 7.530 8.924 1.00 0.00 O ATOM 98 CB ILE A 5 36.772 9.032 10.898 1.00 0.00 C ATOM 99 CG1 ILE A 5 35.706 9.514 9.897 1.00 0.00 C ATOM 100 CG2 ILE A 5 36.524 9.681 12.266 1.00 0.00 C ATOM 101 CD1 ILE A 5 34.329 8.951 10.274 1.00 0.00 C ATOM 0 H ILE A 5 38.629 11.407 10.894 1.00 0.00 H new ATOM 0 HA ILE A 5 38.914 9.203 11.173 1.00 0.00 H new ATOM 0 HB ILE A 5 36.708 7.948 10.993 1.00 0.00 H new ATOM 0 HG12 ILE A 5 35.671 10.603 9.889 1.00 0.00 H new ATOM 0 HG13 ILE A 5 35.973 9.196 8.889 1.00 0.00 H new ATOM 0 HG21 ILE A 5 35.529 9.412 12.621 1.00 0.00 H new ATOM 0 HG22 ILE A 5 37.271 9.328 12.977 1.00 0.00 H new ATOM 0 HG23 ILE A 5 36.595 10.765 12.173 1.00 0.00 H new ATOM 0 HD11 ILE A 5 33.585 9.300 9.558 1.00 0.00 H new ATOM 0 HD12 ILE A 5 34.365 7.862 10.259 1.00 0.00 H new ATOM 0 HD13 ILE A 5 34.058 9.291 11.274 1.00 0.00 H new ATOM 113 N GLY A 6 39.483 9.025 8.377 1.00 0.00 N ATOM 114 CA GLY A 6 39.882 8.312 7.178 1.00 0.00 C ATOM 115 C GLY A 6 40.830 9.130 6.324 1.00 0.00 C ATOM 116 O GLY A 6 40.957 8.896 5.121 1.00 0.00 O ATOM 0 H GLY A 6 40.006 9.882 8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.362 7.374 7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 6 38.997 8.057 6.596 1.00 0.00 H new ATOM 120 N LYS A 7 41.497 10.095 6.947 1.00 0.00 N ATOM 121 CA LYS A 7 42.438 10.949 6.231 1.00 0.00 C ATOM 122 C LYS A 7 41.782 11.532 4.981 1.00 0.00 C ATOM 123 O LYS A 7 41.686 10.867 3.950 1.00 0.00 O ATOM 124 CB LYS A 7 43.679 10.142 5.839 1.00 0.00 C ATOM 125 CG LYS A 7 44.801 11.093 5.404 1.00 0.00 C ATOM 126 CD LYS A 7 45.928 10.297 4.736 1.00 0.00 C ATOM 127 CE LYS A 7 46.486 9.251 5.710 1.00 0.00 C ATOM 128 NZ LYS A 7 47.839 8.824 5.252 1.00 0.00 N ATOM 0 H LYS A 7 41.405 10.305 7.941 1.00 0.00 H new ATOM 0 HA LYS A 7 42.734 11.769 6.886 1.00 0.00 H new ATOM 0 HB2 LYS A 7 44.010 9.535 6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 7 43.436 9.456 5.028 1.00 0.00 H new ATOM 0 HG2 LYS A 7 44.410 11.838 4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 7 45.188 11.633 6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 7 45.553 9.805 3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 7 46.723 10.973 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 7 46.545 9.668 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 7 45.818 8.391 5.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 48.220 8.115 5.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 47.769 8.411 4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 48.473 9.648 5.226 1.00 0.00 H new ATOM 142 N GLY A 8 41.331 12.778 5.085 1.00 0.00 N ATOM 143 CA GLY A 8 40.684 13.439 3.965 1.00 0.00 C ATOM 144 C GLY A 8 41.630 13.648 2.799 1.00 0.00 C ATOM 145 O GLY A 8 42.808 13.949 2.987 1.00 0.00 O ATOM 0 H GLY A 8 41.403 13.345 5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 8 39.832 12.844 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 8 40.293 14.403 4.291 1.00 0.00 H new ATOM 149 N VAL A 9 41.107 13.487 1.587 1.00 0.00 N ATOM 150 CA VAL A 9 41.914 13.662 0.383 1.00 0.00 C ATOM 151 C VAL A 9 42.166 15.147 0.126 1.00 0.00 C ATOM 152 O VAL A 9 43.009 15.508 -0.692 1.00 0.00 O ATOM 153 CB VAL A 9 41.202 13.054 -0.842 1.00 0.00 C ATOM 154 CG1 VAL A 9 42.110 13.144 -2.076 1.00 0.00 C ATOM 155 CG2 VAL A 9 40.875 11.585 -0.551 1.00 0.00 C ATOM 0 H VAL A 9 40.134 13.237 1.412 1.00 0.00 H new ATOM 0 HA VAL A 9 42.864 13.150 0.537 1.00 0.00 H new ATOM 0 HB VAL A 9 40.283 13.607 -1.039 1.00 0.00 H new ATOM 0 HG11 VAL A 9 41.599 12.712 -2.936 1.00 0.00 H new ATOM 0 HG12 VAL A 9 42.344 14.189 -2.280 1.00 0.00 H new ATOM 0 HG13 VAL A 9 43.033 12.595 -1.889 1.00 0.00 H new ATOM 0 HG21 VAL A 9 40.371 11.147 -1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 9 41.798 11.039 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 9 40.224 11.523 0.321 1.00 0.00 H new ATOM 165 N LYS A 10 41.426 15.992 0.842 1.00 0.00 N ATOM 166 CA LYS A 10 41.555 17.446 0.713 1.00 0.00 C ATOM 167 C LYS A 10 40.988 17.945 -0.620 1.00 0.00 C ATOM 168 O LYS A 10 40.674 19.127 -0.761 1.00 0.00 O ATOM 169 CB LYS A 10 43.032 17.862 0.839 1.00 0.00 C ATOM 170 CG LYS A 10 43.132 19.347 1.215 1.00 0.00 C ATOM 171 CD LYS A 10 44.569 19.832 1.010 1.00 0.00 C ATOM 172 CE LYS A 10 44.654 21.329 1.318 1.00 0.00 C ATOM 173 NZ LYS A 10 44.255 21.568 2.734 1.00 0.00 N ATOM 0 H LYS A 10 40.726 15.694 1.522 1.00 0.00 H new ATOM 0 HA LYS A 10 40.979 17.902 1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 10 43.526 17.253 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 10 43.550 17.682 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 10 42.448 19.935 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 42.833 19.491 2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 10 45.247 19.278 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 10 44.885 19.643 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 10 45.669 21.689 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 10 44.002 21.887 0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 44.608 22.496 3.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 43.218 21.549 2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 44.660 20.825 3.339 1.00 0.00 H new ATOM 187 N ILE A 11 40.871 17.045 -1.599 1.00 0.00 N ATOM 188 CA ILE A 11 40.356 17.405 -2.932 1.00 0.00 C ATOM 189 C ILE A 11 39.143 16.552 -3.304 1.00 0.00 C ATOM 190 O ILE A 11 38.149 17.061 -3.811 1.00 0.00 O ATOM 191 CB ILE A 11 41.444 17.179 -4.000 1.00 0.00 C ATOM 192 CG1 ILE A 11 42.771 17.779 -3.509 1.00 0.00 C ATOM 193 CG2 ILE A 11 41.033 17.845 -5.321 1.00 0.00 C ATOM 194 CD1 ILE A 11 43.861 17.582 -4.571 1.00 0.00 C ATOM 0 H ILE A 11 41.124 16.062 -1.499 1.00 0.00 H new ATOM 0 HA ILE A 11 40.066 18.455 -2.897 1.00 0.00 H new ATOM 0 HB ILE A 11 41.565 16.109 -4.168 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.644 18.841 -3.299 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.071 17.303 -2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 11 41.809 17.679 -6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 11 40.095 17.413 -5.670 1.00 0.00 H new ATOM 0 HG23 ILE A 11 40.903 18.916 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.798 18.010 -4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.997 16.517 -4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.563 18.079 -5.494 1.00 0.00 H new ATOM 206 N ILE A 12 39.246 15.248 -3.074 1.00 0.00 N ATOM 207 CA ILE A 12 38.161 14.318 -3.404 1.00 0.00 C ATOM 208 C ILE A 12 37.265 14.130 -2.197 1.00 0.00 C ATOM 209 O ILE A 12 36.428 14.985 -1.918 1.00 0.00 O ATOM 210 CB ILE A 12 38.760 12.968 -3.826 1.00 0.00 C ATOM 211 CG1 ILE A 12 39.757 13.208 -4.972 1.00 0.00 C ATOM 212 CG2 ILE A 12 37.657 12.004 -4.286 1.00 0.00 C ATOM 213 CD1 ILE A 12 40.376 11.881 -5.443 1.00 0.00 C ATOM 0 H ILE A 12 40.067 14.806 -2.661 1.00 0.00 H new ATOM 0 HA ILE A 12 37.569 14.723 -4.225 1.00 0.00 H new ATOM 0 HB ILE A 12 39.269 12.518 -2.974 1.00 0.00 H new ATOM 0 HG12 ILE A 12 39.250 13.694 -5.805 1.00 0.00 H new ATOM 0 HG13 ILE A 12 40.545 13.884 -4.640 1.00 0.00 H new ATOM 0 HG21 ILE A 12 38.103 11.054 -4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 12 36.955 11.837 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 12 37.128 12.435 -5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 12 41.078 12.075 -6.254 1.00 0.00 H new ATOM 0 HD12 ILE A 12 40.902 11.410 -4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 12 39.587 11.217 -5.797 1.00 0.00 H new ATOM 225 N GLY A 13 37.481 13.054 -1.426 1.00 0.00 N ATOM 226 CA GLY A 13 36.715 12.854 -0.209 1.00 0.00 C ATOM 227 C GLY A 13 36.888 14.073 0.665 1.00 0.00 C ATOM 228 O GLY A 13 36.218 14.253 1.683 1.00 0.00 O ATOM 0 H GLY A 13 38.168 12.327 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 13 35.662 12.702 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 13 37.058 11.961 0.313 1.00 0.00 H new ATOM 232 N GLY A 14 37.793 14.928 0.199 1.00 0.00 N ATOM 233 CA GLY A 14 38.096 16.183 0.845 1.00 0.00 C ATOM 234 C GLY A 14 37.101 17.232 0.422 1.00 0.00 C ATOM 235 O GLY A 14 36.526 17.923 1.263 1.00 0.00 O ATOM 0 H GLY A 14 38.338 14.760 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 14 38.070 16.060 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.106 16.501 0.585 1.00 0.00 H new ATOM 239 N ALA A 15 36.849 17.330 -0.893 1.00 0.00 N ATOM 240 CA ALA A 15 35.854 18.288 -1.375 1.00 0.00 C ATOM 241 C ALA A 15 34.483 17.651 -1.236 1.00 0.00 C ATOM 242 O ALA A 15 33.567 17.932 -2.009 1.00 0.00 O ATOM 243 CB ALA A 15 36.111 18.655 -2.828 1.00 0.00 C ATOM 0 H ALA A 15 37.306 16.776 -1.617 1.00 0.00 H new ATOM 0 HA ALA A 15 35.913 19.204 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 15 35.357 19.368 -3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 15 37.101 19.102 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 15 36.059 17.758 -3.445 1.00 0.00 H new ATOM 249 N ALA A 16 34.372 16.763 -0.247 1.00 0.00 N ATOM 250 CA ALA A 16 33.139 16.039 0.010 1.00 0.00 C ATOM 251 C ALA A 16 32.957 14.957 -1.048 1.00 0.00 C ATOM 252 O ALA A 16 31.842 14.715 -1.511 1.00 0.00 O ATOM 253 CB ALA A 16 31.946 16.999 0.021 1.00 0.00 C ATOM 0 H ALA A 16 35.133 16.531 0.392 1.00 0.00 H new ATOM 0 HA ALA A 16 33.195 15.567 0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 16 31.031 16.440 0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 16 32.087 17.746 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 16 31.870 17.496 -0.946 1.00 0.00 H new ATOM 259 N LEU A 17 34.060 14.311 -1.438 1.00 0.00 N ATOM 260 CA LEU A 17 33.976 13.265 -2.452 1.00 0.00 C ATOM 261 C LEU A 17 33.351 13.820 -3.731 1.00 0.00 C ATOM 262 O LEU A 17 32.443 13.214 -4.304 1.00 0.00 O ATOM 263 CB LEU A 17 33.133 12.091 -1.923 1.00 0.00 C ATOM 264 CG LEU A 17 33.372 10.817 -2.779 1.00 0.00 C ATOM 265 CD1 LEU A 17 34.574 10.028 -2.240 1.00 0.00 C ATOM 266 CD2 LEU A 17 32.131 9.915 -2.729 1.00 0.00 C ATOM 0 H LEU A 17 34.997 14.490 -1.076 1.00 0.00 H new ATOM 0 HA LEU A 17 34.982 12.910 -2.677 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.391 11.891 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 17 32.076 12.357 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 17 33.569 11.126 -3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.728 9.138 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 35.466 10.653 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 17 34.382 9.732 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.305 9.023 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.934 9.623 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.271 10.457 -3.123 1.00 0.00 H new ATOM 278 N ASP A 18 33.841 14.974 -4.172 1.00 0.00 N ATOM 279 CA ASP A 18 33.324 15.602 -5.382 1.00 0.00 C ATOM 280 C ASP A 18 31.806 15.731 -5.309 1.00 0.00 C ATOM 281 O ASP A 18 31.122 15.706 -6.333 1.00 0.00 O ATOM 282 CB ASP A 18 33.712 14.774 -6.609 1.00 0.00 C ATOM 283 CG ASP A 18 33.374 15.557 -7.880 1.00 0.00 C ATOM 284 OD1 ASP A 18 32.541 15.089 -8.637 1.00 0.00 O ATOM 285 OD2 ASP A 18 33.955 16.612 -8.073 1.00 0.00 O ATOM 0 H ASP A 18 34.591 15.491 -3.713 1.00 0.00 H new ATOM 0 HA ASP A 18 33.759 16.598 -5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 18 34.777 14.543 -6.583 1.00 0.00 H new ATOM 0 HB3 ASP A 18 33.180 13.823 -6.602 1.00 0.00 H new ATOM 290 N HIS A 19 31.287 15.869 -4.095 1.00 0.00 N ATOM 291 CA HIS A 19 29.847 16.001 -3.900 1.00 0.00 C ATOM 292 C HIS A 19 29.106 14.871 -4.608 1.00 0.00 C ATOM 293 O HIS A 19 28.229 15.113 -5.437 1.00 0.00 O ATOM 294 CB HIS A 19 29.368 17.348 -4.444 1.00 0.00 C ATOM 295 CG HIS A 19 30.233 18.447 -3.890 1.00 0.00 C ATOM 296 ND1 HIS A 19 30.238 18.776 -2.543 1.00 0.00 N ATOM 297 CD2 HIS A 19 31.127 19.300 -4.488 1.00 0.00 C ATOM 298 CE1 HIS A 19 31.110 19.787 -2.376 1.00 0.00 C ATOM 299 NE2 HIS A 19 31.680 20.145 -3.530 1.00 0.00 N ATOM 0 H HIS A 19 31.836 15.892 -3.236 1.00 0.00 H new ATOM 0 HA HIS A 19 29.636 15.946 -2.832 1.00 0.00 H new ATOM 0 HB2 HIS A 19 29.412 17.349 -5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 19 28.327 17.515 -4.167 1.00 0.00 H new ATOM 0 HD2 HIS A 19 31.365 19.313 -5.541 1.00 0.00 H new ATOM 0 HE1 HIS A 19 31.323 20.252 -1.425 1.00 0.00 H new ATOM 0 HE2 HIS A 19 32.372 20.880 -3.677 1.00 0.00 H new ATOM 307 N LEU A 20 29.465 13.635 -4.274 1.00 0.00 N ATOM 308 CA LEU A 20 28.827 12.474 -4.885 1.00 0.00 C ATOM 309 C LEU A 20 28.879 12.579 -6.406 1.00 0.00 C ATOM 310 O LEU A 20 28.041 13.238 -7.023 1.00 0.00 O ATOM 311 CB LEU A 20 27.367 12.382 -4.419 1.00 0.00 C ATOM 312 CG LEU A 20 26.749 11.023 -4.823 1.00 0.00 C ATOM 313 CD1 LEU A 20 27.219 9.901 -3.875 1.00 0.00 C ATOM 314 CD2 LEU A 20 25.218 11.126 -4.760 1.00 0.00 C ATOM 0 H LEU A 20 30.188 13.413 -3.590 1.00 0.00 H new ATOM 0 HA LEU A 20 29.362 11.575 -4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 20 27.317 12.502 -3.337 1.00 0.00 H new ATOM 0 HB3 LEU A 20 26.788 13.195 -4.857 1.00 0.00 H new ATOM 0 HG LEU A 20 27.072 10.782 -5.836 1.00 0.00 H new ATOM 0 HD11 LEU A 20 26.771 8.955 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 20 28.305 9.819 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 20 26.914 10.135 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 20 24.777 10.170 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 20 24.912 11.380 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.877 11.901 -5.446 1.00 0.00 H new TER 326 LEU A 20