USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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+ 170:sc= 0 (180deg=-0.0951) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= -0.686 (180deg=-0.935) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -141:sc= -1.29 (180deg=-2.03!) USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.609) USER MOD Single : A 25 HIS : no HD1:sc= -0.437 K(o=-0.44,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.962 -0.482 0.254 1.00 0.00 N ATOM 2 CA GLY A 1 54.856 -1.221 1.125 1.00 0.00 C ATOM 3 C GLY A 1 56.008 -0.365 1.613 1.00 0.00 C ATOM 4 O GLY A 1 57.140 -0.835 1.727 1.00 0.00 O ATOM 0 H1 GLY A 1 53.289 -1.139 -0.191 1.00 0.00 H new ATOM 0 H2 GLY A 1 53.440 0.224 0.811 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.515 -0.001 -0.484 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.297 -1.600 1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.248 -2.087 0.592 1.00 0.00 H new ATOM 10 N ARG A 2 55.718 0.899 1.900 1.00 0.00 N ATOM 11 CA ARG A 2 56.744 1.819 2.376 1.00 0.00 C ATOM 12 C ARG A 2 57.871 1.933 1.350 1.00 0.00 C ATOM 13 O ARG A 2 59.044 1.761 1.679 1.00 0.00 O ATOM 14 CB ARG A 2 57.303 1.326 3.719 1.00 0.00 C ATOM 15 CG ARG A 2 58.050 2.463 4.426 1.00 0.00 C ATOM 16 CD ARG A 2 58.800 1.904 5.637 1.00 0.00 C ATOM 17 NE ARG A 2 57.826 1.296 6.587 1.00 0.00 N ATOM 18 CZ ARG A 2 58.249 0.752 7.696 1.00 0.00 C ATOM 19 NH1 ARG A 2 59.116 -0.224 7.655 1.00 0.00 N ATOM 20 NH2 ARG A 2 57.805 1.183 8.845 1.00 0.00 N ATOM 0 H ARG A 2 54.788 1.308 1.812 1.00 0.00 H new ATOM 0 HA ARG A 2 56.298 2.804 2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 2 56.491 0.966 4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.976 0.484 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.750 2.936 3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.346 3.233 4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.526 1.157 5.316 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.358 2.699 6.131 1.00 0.00 H new ATOM 0 HE ARG A 2 56.829 1.305 6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 2 59.462 -0.561 6.757 1.00 0.00 H new ATOM 0 HH12 ARG A 2 59.447 -0.649 8.521 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.128 1.945 8.877 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.135 0.758 9.711 1.00 0.00 H new ATOM 34 N ARG A 3 57.502 2.220 0.105 1.00 0.00 N ATOM 35 CA ARG A 3 58.487 2.353 -0.963 1.00 0.00 C ATOM 36 C ARG A 3 59.239 3.673 -0.837 1.00 0.00 C ATOM 37 O ARG A 3 60.361 3.809 -1.324 1.00 0.00 O ATOM 38 CB ARG A 3 57.792 2.290 -2.326 1.00 0.00 C ATOM 39 CG ARG A 3 57.085 0.941 -2.479 1.00 0.00 C ATOM 40 CD ARG A 3 56.426 0.865 -3.858 1.00 0.00 C ATOM 41 NE ARG A 3 57.441 1.153 -4.910 1.00 0.00 N ATOM 42 CZ ARG A 3 58.376 0.282 -5.170 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.308 -0.448 -6.249 1.00 0.00 N ATOM 44 NH2 ARG A 3 59.383 0.140 -4.351 1.00 0.00 N ATOM 0 H ARG A 3 56.536 2.364 -0.188 1.00 0.00 H new ATOM 0 HA ARG A 3 59.199 1.532 -0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.071 3.102 -2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.522 2.422 -3.124 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.801 0.128 -2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.334 0.821 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.996 -0.125 -4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.607 1.582 -3.922 1.00 0.00 H new ATOM 0 HE ARG A 3 57.405 2.032 -5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.523 -0.338 -6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.040 -1.129 -6.451 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.439 0.711 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.114 -0.541 -4.555 1.00 0.00 H new ATOM 58 N LYS A 4 58.610 4.646 -0.183 1.00 0.00 N ATOM 59 CA LYS A 4 59.229 5.955 -0.001 1.00 0.00 C ATOM 60 C LYS A 4 58.499 6.743 1.089 1.00 0.00 C ATOM 61 O LYS A 4 57.682 7.617 0.797 1.00 0.00 O ATOM 62 CB LYS A 4 59.201 6.732 -1.326 1.00 0.00 C ATOM 63 CG LYS A 4 57.852 6.518 -2.016 1.00 0.00 C ATOM 64 CD LYS A 4 57.753 7.433 -3.238 1.00 0.00 C ATOM 65 CE LYS A 4 56.423 7.186 -3.954 1.00 0.00 C ATOM 66 NZ LYS A 4 56.326 5.750 -4.339 1.00 0.00 N ATOM 0 H LYS A 4 57.680 4.554 0.226 1.00 0.00 H new ATOM 0 HA LYS A 4 60.265 5.816 0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.362 7.794 -1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.010 6.396 -1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.748 5.476 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.039 6.731 -1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.825 8.476 -2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.584 7.242 -3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.592 7.456 -3.303 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.352 7.817 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 55.500 5.611 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.188 5.468 -4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.222 5.168 -3.484 1.00 0.00 H new ATOM 80 N ARG A 5 58.806 6.427 2.343 1.00 0.00 N ATOM 81 CA ARG A 5 58.180 7.108 3.472 1.00 0.00 C ATOM 82 C ARG A 5 56.657 7.028 3.375 1.00 0.00 C ATOM 83 O ARG A 5 56.048 6.076 3.866 1.00 0.00 O ATOM 84 CB ARG A 5 58.628 8.577 3.512 1.00 0.00 C ATOM 85 CG ARG A 5 60.160 8.672 3.698 1.00 0.00 C ATOM 86 CD ARG A 5 60.536 8.581 5.185 1.00 0.00 C ATOM 87 NE ARG A 5 59.847 9.661 5.944 1.00 0.00 N ATOM 88 CZ ARG A 5 60.059 9.797 7.224 1.00 0.00 C ATOM 89 NH1 ARG A 5 59.050 9.858 8.050 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.280 9.870 7.678 1.00 0.00 N ATOM 0 H ARG A 5 59.481 5.708 2.603 1.00 0.00 H new ATOM 0 HA ARG A 5 58.493 6.612 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.336 9.077 2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.124 9.095 4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.648 7.870 3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.524 9.612 3.283 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.253 7.606 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.616 8.672 5.303 1.00 0.00 H new ATOM 0 HE ARG A 5 59.209 10.295 5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 5 58.096 9.799 7.695 1.00 0.00 H new ATOM 0 HH12 ARG A 5 59.216 9.964 9.051 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.068 9.821 7.032 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.447 9.976 8.679 1.00 0.00 H new ATOM 104 N LYS A 6 56.044 8.027 2.748 1.00 0.00 N ATOM 105 CA LYS A 6 54.592 8.048 2.606 1.00 0.00 C ATOM 106 C LYS A 6 54.165 9.120 1.602 1.00 0.00 C ATOM 107 O LYS A 6 53.940 10.274 1.963 1.00 0.00 O ATOM 108 CB LYS A 6 53.940 8.313 3.975 1.00 0.00 C ATOM 109 CG LYS A 6 54.752 9.372 4.739 1.00 0.00 C ATOM 110 CD LYS A 6 53.914 9.944 5.890 1.00 0.00 C ATOM 111 CE LYS A 6 53.590 8.840 6.900 1.00 0.00 C ATOM 112 NZ LYS A 6 53.089 9.456 8.162 1.00 0.00 N ATOM 0 H LYS A 6 56.524 8.826 2.334 1.00 0.00 H new ATOM 0 HA LYS A 6 54.262 7.078 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 6 52.914 8.655 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.895 7.389 4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.668 8.928 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.050 10.173 4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.459 10.750 6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.991 10.374 5.500 1.00 0.00 H new ATOM 0 HE2 LYS A 6 52.840 8.165 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.480 8.243 7.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.868 8.708 8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.819 10.084 8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.230 10.007 7.962 1.00 0.00 H new ATOM 126 N TRP A 7 54.050 8.723 0.339 1.00 0.00 N ATOM 127 CA TRP A 7 53.644 9.647 -0.714 1.00 0.00 C ATOM 128 C TRP A 7 53.177 8.873 -1.940 1.00 0.00 C ATOM 129 O TRP A 7 52.706 9.457 -2.916 1.00 0.00 O ATOM 130 CB TRP A 7 54.813 10.558 -1.097 1.00 0.00 C ATOM 131 CG TRP A 7 54.357 11.548 -2.120 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.469 12.545 -1.894 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.746 11.654 -3.520 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.287 13.260 -3.066 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.049 12.753 -4.098 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.630 10.910 -4.343 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.221 13.104 -5.449 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.807 11.261 -5.704 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.104 12.356 -6.254 1.00 0.00 C ATOM 0 H TRP A 7 54.231 7.771 0.020 1.00 0.00 H new ATOM 0 HA TRP A 7 52.822 10.258 -0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.188 11.077 -0.215 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.637 9.964 -1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.982 12.749 -0.952 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.665 14.064 -3.155 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.171 10.072 -3.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.681 13.941 -5.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.482 10.689 -6.324 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.243 12.620 -7.292 1.00 0.00 H new ATOM 150 N LEU A 8 53.313 7.554 -1.878 1.00 0.00 N ATOM 151 CA LEU A 8 52.904 6.698 -2.985 1.00 0.00 C ATOM 152 C LEU A 8 51.382 6.672 -3.124 1.00 0.00 C ATOM 153 O LEU A 8 50.837 5.885 -3.897 1.00 0.00 O ATOM 154 CB LEU A 8 53.466 5.274 -2.798 1.00 0.00 C ATOM 155 CG LEU A 8 52.673 4.478 -1.746 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.361 3.131 -1.520 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.624 5.246 -0.420 1.00 0.00 C ATOM 0 H LEU A 8 53.701 7.056 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 8 53.314 7.110 -3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.438 4.745 -3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.512 5.333 -2.496 1.00 0.00 H new ATOM 0 HG LEU A 8 51.655 4.328 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.806 2.559 -0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.389 2.575 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.378 3.297 -1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.060 4.670 0.313 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.638 5.405 -0.054 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.139 6.210 -0.575 1.00 0.00 H new ATOM 169 N ARG A 9 50.703 7.540 -2.372 1.00 0.00 N ATOM 170 CA ARG A 9 49.247 7.618 -2.419 1.00 0.00 C ATOM 171 C ARG A 9 48.614 6.315 -1.954 1.00 0.00 C ATOM 172 O ARG A 9 47.671 5.821 -2.571 1.00 0.00 O ATOM 173 CB ARG A 9 48.770 7.945 -3.838 1.00 0.00 C ATOM 174 CG ARG A 9 49.593 9.106 -4.410 1.00 0.00 C ATOM 175 CD ARG A 9 49.498 10.329 -3.485 1.00 0.00 C ATOM 176 NE ARG A 9 49.855 11.555 -4.251 1.00 0.00 N ATOM 177 CZ ARG A 9 49.010 12.058 -5.110 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.781 12.305 -4.747 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.393 12.314 -6.331 1.00 0.00 N ATOM 0 H ARG A 9 51.140 8.197 -1.725 1.00 0.00 H new ATOM 0 HA ARG A 9 48.937 8.416 -1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.871 7.067 -4.476 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.713 8.209 -3.824 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.635 8.804 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.229 9.364 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.488 10.418 -3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.169 10.209 -2.635 1.00 0.00 H new ATOM 0 HE ARG A 9 50.760 12.002 -4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.481 12.105 -3.793 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.120 12.698 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.353 12.121 -6.615 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.732 12.707 -7.001 1.00 0.00 H new ATOM 193 N ARG A 10 49.116 5.772 -0.844 1.00 0.00 N ATOM 194 CA ARG A 10 48.557 4.538 -0.298 1.00 0.00 C ATOM 195 C ARG A 10 47.042 4.703 -0.172 1.00 0.00 C ATOM 196 O ARG A 10 46.295 4.390 -1.100 1.00 0.00 O ATOM 197 CB ARG A 10 49.191 4.225 1.080 1.00 0.00 C ATOM 198 CG ARG A 10 49.602 5.532 1.784 1.00 0.00 C ATOM 199 CD ARG A 10 49.788 5.283 3.285 1.00 0.00 C ATOM 200 NE ARG A 10 50.730 4.140 3.489 1.00 0.00 N ATOM 201 CZ ARG A 10 50.285 2.911 3.515 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.262 2.604 4.266 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.863 1.991 2.793 1.00 0.00 N ATOM 0 H ARG A 10 49.896 6.161 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 10 48.778 3.703 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.481 3.677 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.062 3.583 0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.528 5.911 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.840 6.295 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.178 6.179 3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.827 5.063 3.750 1.00 0.00 H new ATOM 0 HE ARG A 10 51.727 4.320 3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.811 3.323 4.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.914 1.645 4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.663 2.230 2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.515 1.032 2.814 1.00 0.00 H new ATOM 217 N ILE A 11 46.599 5.231 0.968 1.00 0.00 N ATOM 218 CA ILE A 11 45.178 5.478 1.197 1.00 0.00 C ATOM 219 C ILE A 11 44.871 6.941 0.916 1.00 0.00 C ATOM 220 O ILE A 11 43.714 7.363 0.962 1.00 0.00 O ATOM 221 CB ILE A 11 44.773 5.140 2.653 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.666 5.918 3.674 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.935 3.627 2.860 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.951 7.186 4.173 1.00 0.00 C ATOM 0 H ILE A 11 47.203 5.495 1.746 1.00 0.00 H new ATOM 0 HA ILE A 11 44.607 4.835 0.527 1.00 0.00 H new ATOM 0 HB ILE A 11 43.738 5.437 2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.905 5.273 4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.611 6.190 3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.654 3.367 3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.292 3.093 2.160 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.973 3.345 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.592 7.710 4.882 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.736 7.839 3.327 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.018 6.908 4.664 1.00 0.00 H new ATOM 236 N GLY A 12 45.913 7.711 0.600 1.00 0.00 N ATOM 237 CA GLY A 12 45.728 9.113 0.289 1.00 0.00 C ATOM 238 C GLY A 12 44.873 9.264 -0.944 1.00 0.00 C ATOM 239 O GLY A 12 44.063 10.184 -1.054 1.00 0.00 O ATOM 0 H GLY A 12 46.879 7.385 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.258 9.621 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.696 9.589 0.130 1.00 0.00 H new ATOM 243 N LYS A 13 45.048 8.328 -1.867 1.00 0.00 N ATOM 244 CA LYS A 13 44.279 8.319 -3.100 1.00 0.00 C ATOM 245 C LYS A 13 42.791 8.431 -2.781 1.00 0.00 C ATOM 246 O LYS A 13 41.985 8.819 -3.625 1.00 0.00 O ATOM 247 CB LYS A 13 44.552 7.006 -3.842 1.00 0.00 C ATOM 248 CG LYS A 13 44.073 7.098 -5.300 1.00 0.00 C ATOM 249 CD LYS A 13 43.925 5.688 -5.896 1.00 0.00 C ATOM 250 CE LYS A 13 45.189 4.862 -5.627 1.00 0.00 C ATOM 251 NZ LYS A 13 46.394 5.685 -5.934 1.00 0.00 N ATOM 0 H LYS A 13 45.718 7.564 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 13 44.570 9.164 -3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.619 6.783 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.043 6.185 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.119 7.623 -5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.784 7.678 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.058 5.191 -5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.748 5.756 -6.969 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.211 4.539 -4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.185 3.961 -6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 47.114 5.090 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 46.130 6.462 -6.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 46.779 6.079 -5.052 1.00 0.00 H new ATOM 265 N GLY A 14 42.440 8.071 -1.546 1.00 0.00 N ATOM 266 CA GLY A 14 41.057 8.113 -1.097 1.00 0.00 C ATOM 267 C GLY A 14 40.719 9.399 -0.367 1.00 0.00 C ATOM 268 O GLY A 14 39.603 9.905 -0.489 1.00 0.00 O ATOM 0 H GLY A 14 43.101 7.747 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.396 8.003 -1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.867 7.265 -0.439 1.00 0.00 H new ATOM 272 N VAL A 15 41.676 9.925 0.411 1.00 0.00 N ATOM 273 CA VAL A 15 41.447 11.162 1.182 1.00 0.00 C ATOM 274 C VAL A 15 42.353 12.305 0.716 1.00 0.00 C ATOM 275 O VAL A 15 41.894 13.436 0.559 1.00 0.00 O ATOM 276 CB VAL A 15 41.687 10.926 2.689 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.599 9.997 3.235 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.059 10.280 2.911 1.00 0.00 C ATOM 0 H VAL A 15 42.606 9.521 0.525 1.00 0.00 H new ATOM 0 HA VAL A 15 40.408 11.444 1.010 1.00 0.00 H new ATOM 0 HB VAL A 15 41.655 11.884 3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.765 9.828 4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.621 10.456 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.635 9.044 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.217 10.119 3.977 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.100 9.324 2.389 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.838 10.938 2.524 1.00 0.00 H new ATOM 288 N LYS A 16 43.634 12.020 0.506 1.00 0.00 N ATOM 289 CA LYS A 16 44.568 13.058 0.073 1.00 0.00 C ATOM 290 C LYS A 16 44.052 13.764 -1.179 1.00 0.00 C ATOM 291 O LYS A 16 43.941 14.990 -1.204 1.00 0.00 O ATOM 292 CB LYS A 16 45.949 12.451 -0.199 1.00 0.00 C ATOM 293 CG LYS A 16 46.987 13.572 -0.357 1.00 0.00 C ATOM 294 CD LYS A 16 48.302 13.002 -0.911 1.00 0.00 C ATOM 295 CE LYS A 16 48.979 12.109 0.136 1.00 0.00 C ATOM 296 NZ LYS A 16 50.393 11.864 -0.266 1.00 0.00 N ATOM 0 H LYS A 16 44.046 11.095 0.626 1.00 0.00 H new ATOM 0 HA LYS A 16 44.655 13.793 0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.234 11.791 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.917 11.842 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.604 14.341 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.166 14.050 0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.104 12.427 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.970 13.817 -1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.945 12.587 1.115 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.445 11.163 0.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.698 10.934 0.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.467 11.884 -1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.002 12.603 0.139 1.00 0.00 H new ATOM 310 N ILE A 17 43.743 12.992 -2.216 1.00 0.00 N ATOM 311 CA ILE A 17 43.245 13.572 -3.459 1.00 0.00 C ATOM 312 C ILE A 17 41.838 14.147 -3.248 1.00 0.00 C ATOM 313 O ILE A 17 41.189 14.596 -4.191 1.00 0.00 O ATOM 314 CB ILE A 17 43.234 12.509 -4.594 1.00 0.00 C ATOM 315 CG1 ILE A 17 43.186 13.199 -5.972 1.00 0.00 C ATOM 316 CG2 ILE A 17 42.025 11.575 -4.445 1.00 0.00 C ATOM 317 CD1 ILE A 17 43.330 12.157 -7.090 1.00 0.00 C ATOM 0 H ILE A 17 43.827 11.975 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 17 43.912 14.381 -3.756 1.00 0.00 H new ATOM 0 HB ILE A 17 44.148 11.920 -4.519 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.245 13.737 -6.085 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.986 13.936 -6.046 1.00 0.00 H new ATOM 0 HG21 ILE A 17 42.034 10.838 -5.248 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.076 11.065 -3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 17 41.106 12.158 -4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.295 12.655 -8.059 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.283 11.638 -6.983 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.515 11.436 -7.023 1.00 0.00 H new ATOM 329 N ILE A 18 41.380 14.128 -1.999 1.00 0.00 N ATOM 330 CA ILE A 18 40.056 14.647 -1.671 1.00 0.00 C ATOM 331 C ILE A 18 38.981 13.872 -2.427 1.00 0.00 C ATOM 332 O ILE A 18 38.492 14.320 -3.464 1.00 0.00 O ATOM 333 CB ILE A 18 39.940 16.144 -2.027 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.183 16.883 -1.511 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.681 16.738 -1.381 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.082 18.378 -1.838 1.00 0.00 C ATOM 0 H ILE A 18 41.902 13.762 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 18 39.912 14.527 -0.597 1.00 0.00 H new ATOM 0 HB ILE A 18 39.869 16.255 -3.109 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.277 16.744 -0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.080 16.463 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.605 17.795 -1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.800 16.212 -1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.742 16.630 -0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.969 18.892 -1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.010 18.510 -2.918 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.195 18.796 -1.362 1.00 0.00 H new ATOM 348 N GLY A 19 38.619 12.706 -1.900 1.00 0.00 N ATOM 349 CA GLY A 19 37.606 11.879 -2.530 1.00 0.00 C ATOM 350 C GLY A 19 36.210 12.436 -2.327 1.00 0.00 C ATOM 351 O GLY A 19 35.487 12.012 -1.426 1.00 0.00 O ATOM 0 H GLY A 19 39.012 12.318 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.814 11.802 -3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.656 10.870 -2.121 1.00 0.00 H new ATOM 355 N GLY A 20 35.831 13.390 -3.171 1.00 0.00 N ATOM 356 CA GLY A 20 34.517 13.997 -3.075 1.00 0.00 C ATOM 357 C GLY A 20 33.412 12.960 -3.121 1.00 0.00 C ATOM 358 O GLY A 20 32.262 13.246 -2.786 1.00 0.00 O ATOM 0 H GLY A 20 36.415 13.755 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.445 14.563 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.384 14.706 -3.892 1.00 0.00 H new ATOM 362 N ALA A 21 33.764 11.746 -3.537 1.00 0.00 N ATOM 363 CA ALA A 21 32.790 10.661 -3.624 1.00 0.00 C ATOM 364 C ALA A 21 32.488 10.103 -2.236 1.00 0.00 C ATOM 365 O ALA A 21 31.994 8.983 -2.100 1.00 0.00 O ATOM 366 CB ALA A 21 33.329 9.556 -4.519 1.00 0.00 C ATOM 0 H ALA A 21 34.711 11.490 -3.818 1.00 0.00 H new ATOM 0 HA ALA A 21 31.867 11.053 -4.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.599 8.749 -4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.515 9.954 -5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.260 9.172 -4.102 1.00 0.00 H new ATOM 372 N ALA A 22 32.791 10.891 -1.208 1.00 0.00 N ATOM 373 CA ALA A 22 32.551 10.471 0.168 1.00 0.00 C ATOM 374 C ALA A 22 32.560 11.678 1.099 1.00 0.00 C ATOM 375 O ALA A 22 31.683 11.825 1.950 1.00 0.00 O ATOM 376 CB ALA A 22 33.620 9.478 0.599 1.00 0.00 C ATOM 0 H ALA A 22 33.202 11.820 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 22 31.573 9.993 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.435 9.168 1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.591 8.606 -0.054 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.601 9.948 0.532 1.00 0.00 H new ATOM 382 N LEU A 23 33.557 12.543 0.928 1.00 0.00 N ATOM 383 CA LEU A 23 33.674 13.741 1.756 1.00 0.00 C ATOM 384 C LEU A 23 32.733 14.833 1.251 1.00 0.00 C ATOM 385 O LEU A 23 33.168 15.936 0.918 1.00 0.00 O ATOM 386 CB LEU A 23 35.123 14.248 1.736 1.00 0.00 C ATOM 387 CG LEU A 23 36.093 13.062 1.829 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.526 13.589 1.930 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.769 12.218 3.071 1.00 0.00 C ATOM 0 H LEU A 23 34.291 12.438 0.228 1.00 0.00 H new ATOM 0 HA LEU A 23 33.396 13.488 2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.308 14.810 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.290 14.932 2.568 1.00 0.00 H new ATOM 0 HG LEU A 23 35.991 12.441 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 23 38.218 12.750 1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.759 14.182 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.623 14.211 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.461 11.378 3.131 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.867 12.834 3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.748 11.843 3.000 1.00 0.00 H new ATOM 401 N ASP A 24 31.444 14.517 1.196 1.00 0.00 N ATOM 402 CA ASP A 24 30.450 15.476 0.731 1.00 0.00 C ATOM 403 C ASP A 24 29.042 14.984 1.048 1.00 0.00 C ATOM 404 O ASP A 24 28.054 15.624 0.689 1.00 0.00 O ATOM 405 CB ASP A 24 30.593 15.685 -0.779 1.00 0.00 C ATOM 406 CG ASP A 24 29.669 16.819 -1.227 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.038 16.669 -2.261 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.608 17.818 -0.530 1.00 0.00 O ATOM 0 H ASP A 24 31.065 13.609 1.466 1.00 0.00 H new ATOM 0 HA ASP A 24 30.616 16.422 1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.627 15.924 -1.027 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.342 14.766 -1.309 1.00 0.00 H new ATOM 413 N HIS A 25 28.958 13.841 1.724 1.00 0.00 N ATOM 414 CA HIS A 25 27.666 13.269 2.088 1.00 0.00 C ATOM 415 C HIS A 25 27.058 14.021 3.268 1.00 0.00 C ATOM 416 O HIS A 25 26.185 13.502 3.963 1.00 0.00 O ATOM 417 CB HIS A 25 27.835 11.794 2.457 1.00 0.00 C ATOM 418 CG HIS A 25 28.256 11.017 1.240 1.00 0.00 C ATOM 419 ND1 HIS A 25 28.519 11.631 0.026 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.463 9.675 1.034 1.00 0.00 C ATOM 421 CE1 HIS A 25 28.866 10.670 -0.849 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.849 9.458 -0.286 1.00 0.00 N ATOM 0 H HIS A 25 29.764 13.296 2.029 1.00 0.00 H new ATOM 0 HA HIS A 25 26.997 13.358 1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 25 28.581 11.688 3.245 1.00 0.00 H new ATOM 0 HB3 HIS A 25 26.899 11.397 2.849 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.344 8.905 1.782 1.00 0.00 H new ATOM 0 HE1 HIS A 25 29.127 10.855 -1.881 1.00 0.00 H new ATOM 0 HE2 HIS A 25 29.071 8.566 -0.728 1.00 0.00 H new ATOM 430 N LEU A 26 27.525 15.246 3.490 1.00 0.00 N ATOM 431 CA LEU A 26 27.018 16.058 4.591 1.00 0.00 C ATOM 432 C LEU A 26 25.551 16.412 4.349 1.00 0.00 C ATOM 433 O LEU A 26 25.084 16.415 3.210 1.00 0.00 O ATOM 434 CB LEU A 26 27.854 17.346 4.721 1.00 0.00 C ATOM 435 CG LEU A 26 29.220 17.068 5.391 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.061 16.847 6.910 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.888 15.840 4.752 1.00 0.00 C ATOM 0 H LEU A 26 28.248 15.695 2.927 1.00 0.00 H new ATOM 0 HA LEU A 26 27.096 15.487 5.516 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.013 17.779 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.303 18.082 5.307 1.00 0.00 H new ATOM 0 HG LEU A 26 29.852 17.942 5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.038 16.654 7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.626 17.738 7.364 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.407 15.993 7.087 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.848 15.656 5.234 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.246 14.969 4.880 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.044 16.023 3.689 1.00 0.00 H new TER 449 LEU A 26