USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -148:sc= -0.0448 (180deg=-0.806) USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.681) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -2.15 F(o=-3!,f=-2.2) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.008 -4.990 -5.456 1.00 0.00 N ATOM 2 CA ARG A 1 -8.977 -3.538 -5.497 1.00 0.00 C ATOM 3 C ARG A 1 -10.365 -2.967 -5.196 1.00 0.00 C ATOM 4 O ARG A 1 -10.496 -2.023 -4.420 1.00 0.00 O ATOM 5 CB ARG A 1 -8.514 -3.036 -6.867 1.00 0.00 C ATOM 6 CG ARG A 1 -7.108 -3.547 -7.192 1.00 0.00 C ATOM 7 CD ARG A 1 -7.081 -4.247 -8.552 1.00 0.00 C ATOM 8 NE ARG A 1 -6.822 -3.259 -9.624 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.135 -3.449 -10.912 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.720 -4.592 -11.298 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.862 -2.499 -11.815 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.090 -5.348 -5.123 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.758 -5.303 -4.807 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.198 -5.360 -6.409 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.270 -3.201 -4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.212 -3.369 -7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.521 -1.946 -6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.405 -2.714 -7.194 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.780 -4.239 -6.416 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.308 -5.015 -8.560 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.032 -4.749 -8.731 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.377 -2.378 -9.365 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.927 -5.317 -10.611 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.958 -4.737 -12.279 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.415 -1.630 -11.522 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.101 -2.644 -12.796 1.00 0.00 H new ATOM 22 N GLY A 2 -11.365 -3.566 -5.826 1.00 0.00 N ATOM 23 CA GLY A 2 -12.738 -3.131 -5.634 1.00 0.00 C ATOM 24 C GLY A 2 -13.302 -3.662 -4.316 1.00 0.00 C ATOM 25 O GLY A 2 -14.045 -2.962 -3.627 1.00 0.00 O ATOM 0 H GLY A 2 -11.252 -4.349 -6.470 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.782 -2.042 -5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.353 -3.480 -6.464 1.00 0.00 H new ATOM 29 N LEU A 3 -12.932 -4.895 -4.003 1.00 0.00 N ATOM 30 CA LEU A 3 -13.393 -5.528 -2.780 1.00 0.00 C ATOM 31 C LEU A 3 -13.022 -4.648 -1.584 1.00 0.00 C ATOM 32 O LEU A 3 -11.936 -4.071 -1.548 1.00 0.00 O ATOM 33 CB LEU A 3 -12.856 -6.957 -2.681 1.00 0.00 C ATOM 34 CG LEU A 3 -13.904 -8.057 -2.495 1.00 0.00 C ATOM 35 CD1 LEU A 3 -14.237 -8.727 -3.829 1.00 0.00 C ATOM 36 CD2 LEU A 3 -13.455 -9.070 -1.440 1.00 0.00 C ATOM 0 H LEU A 3 -12.317 -5.473 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.479 -5.619 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.288 -7.174 -3.585 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.157 -7.004 -1.846 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.821 -7.597 -2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.984 -9.505 -3.669 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.630 -7.983 -4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.334 -9.172 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.218 -9.841 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.518 -9.530 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.309 -8.562 -0.487 1.00 0.00 H new ATOM 47 N ARG A 4 -13.944 -4.574 -0.637 1.00 0.00 N ATOM 48 CA ARG A 4 -13.727 -3.775 0.558 1.00 0.00 C ATOM 49 C ARG A 4 -13.220 -2.382 0.178 1.00 0.00 C ATOM 50 O ARG A 4 -13.120 -2.053 -1.004 1.00 0.00 O ATOM 51 CB ARG A 4 -12.716 -4.442 1.492 1.00 0.00 C ATOM 52 CG ARG A 4 -13.419 -5.096 2.684 1.00 0.00 C ATOM 53 CD ARG A 4 -13.884 -4.044 3.691 1.00 0.00 C ATOM 54 NE ARG A 4 -14.671 -4.687 4.767 1.00 0.00 N ATOM 55 CZ ARG A 4 -14.134 -5.274 5.843 1.00 0.00 C ATOM 56 NH1 ARG A 4 -12.803 -5.306 5.994 1.00 0.00 N ATOM 57 NH2 ARG A 4 -14.925 -5.832 6.769 1.00 0.00 N ATOM 0 H ARG A 4 -14.843 -5.054 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 4 -14.681 -3.690 1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.149 -5.193 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -12.001 -3.701 1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -14.275 -5.673 2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -12.741 -5.796 3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -13.022 -3.530 4.117 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -14.489 -3.289 3.188 1.00 0.00 H new ATOM 0 HE ARG A 4 -15.688 -4.682 4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.199 -4.883 5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.393 -5.753 6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.938 -5.810 6.655 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.514 -6.279 7.589 1.00 0.00 H new ATOM 68 N ARG A 5 -12.909 -1.600 1.202 1.00 0.00 N ATOM 69 CA ARG A 5 -12.415 -0.251 0.992 1.00 0.00 C ATOM 70 C ARG A 5 -12.113 0.419 2.333 1.00 0.00 C ATOM 71 O ARG A 5 -11.163 1.194 2.446 1.00 0.00 O ATOM 72 CB ARG A 5 -13.431 0.595 0.225 1.00 0.00 C ATOM 73 CG ARG A 5 -12.836 1.113 -1.088 1.00 0.00 C ATOM 74 CD ARG A 5 -13.903 1.800 -1.941 1.00 0.00 C ATOM 75 NE ARG A 5 -13.563 1.675 -3.375 1.00 0.00 N ATOM 76 CZ ARG A 5 -14.358 2.078 -4.375 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.547 2.633 -4.102 1.00 0.00 N ATOM 78 NH2 ARG A 5 -13.968 1.926 -5.647 1.00 0.00 N ATOM 0 H ARG A 5 -12.990 -1.876 2.181 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.500 -0.322 0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.320 0.000 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.748 1.436 0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.030 1.814 -0.874 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.398 0.284 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.878 1.351 -1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.977 2.852 -1.667 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.666 1.255 -3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.846 2.748 -3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.153 2.940 -4.863 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.064 1.503 -5.856 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.575 2.234 -6.407 1.00 0.00 H new ATOM 89 N LEU A 6 -12.938 0.097 3.319 1.00 0.00 N ATOM 90 CA LEU A 6 -12.771 0.659 4.649 1.00 0.00 C ATOM 91 C LEU A 6 -11.610 -0.045 5.353 1.00 0.00 C ATOM 92 O LEU A 6 -10.670 0.607 5.812 1.00 0.00 O ATOM 93 CB LEU A 6 -14.088 0.596 5.425 1.00 0.00 C ATOM 94 CG LEU A 6 -15.234 1.445 4.870 1.00 0.00 C ATOM 95 CD1 LEU A 6 -16.590 0.845 5.245 1.00 0.00 C ATOM 96 CD2 LEU A 6 -15.106 2.902 5.324 1.00 0.00 C ATOM 0 H LEU A 6 -13.724 -0.546 3.223 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.513 1.716 4.587 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -14.416 -0.443 5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.897 0.906 6.452 1.00 0.00 H new ATOM 0 HG LEU A 6 -15.169 1.440 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -17.388 1.467 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -16.669 -0.161 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -16.681 0.801 6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.932 3.484 4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -15.133 2.948 6.413 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -14.162 3.313 4.967 1.00 0.00 H new ATOM 107 N GLY A 7 -11.709 -1.364 5.416 1.00 0.00 N ATOM 108 CA GLY A 7 -10.677 -2.162 6.056 1.00 0.00 C ATOM 109 C GLY A 7 -9.285 -1.608 5.750 1.00 0.00 C ATOM 110 O GLY A 7 -8.807 -0.705 6.434 1.00 0.00 O ATOM 0 H GLY A 7 -12.488 -1.901 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.838 -2.174 7.134 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.745 -3.194 5.712 1.00 0.00 H new ATOM 114 N ARG A 8 -8.673 -2.172 4.717 1.00 0.00 N ATOM 115 CA ARG A 8 -7.345 -1.745 4.310 1.00 0.00 C ATOM 116 C ARG A 8 -7.285 -1.571 2.791 1.00 0.00 C ATOM 117 O ARG A 8 -6.860 -2.477 2.077 1.00 0.00 O ATOM 118 CB ARG A 8 -6.284 -2.759 4.744 1.00 0.00 C ATOM 119 CG ARG A 8 -5.568 -2.297 6.015 1.00 0.00 C ATOM 120 CD ARG A 8 -6.509 -2.344 7.221 1.00 0.00 C ATOM 121 NE ARG A 8 -5.785 -2.854 8.407 1.00 0.00 N ATOM 122 CZ ARG A 8 -4.966 -2.111 9.163 1.00 0.00 C ATOM 123 NH1 ARG A 8 -4.761 -0.822 8.863 1.00 0.00 N ATOM 124 NH2 ARG A 8 -4.350 -2.659 10.220 1.00 0.00 N ATOM 0 H ARG A 8 -9.073 -2.920 4.151 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.140 -0.791 4.796 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.752 -3.728 4.918 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.558 -2.895 3.943 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.702 -2.932 6.200 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.196 -1.282 5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.902 -1.348 7.425 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.363 -2.985 7.002 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.918 -3.832 8.665 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.229 -0.405 8.058 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.137 -0.257 9.439 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.505 -3.641 10.448 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.726 -2.094 10.796 1.00 0.00 H new ATOM 135 N LYS A 9 -7.719 -0.404 2.344 1.00 0.00 N ATOM 136 CA LYS A 9 -7.719 -0.099 0.923 1.00 0.00 C ATOM 137 C LYS A 9 -7.065 1.264 0.696 1.00 0.00 C ATOM 138 O LYS A 9 -6.240 1.420 -0.202 1.00 0.00 O ATOM 139 CB LYS A 9 -9.136 -0.205 0.353 1.00 0.00 C ATOM 140 CG LYS A 9 -9.154 0.138 -1.138 1.00 0.00 C ATOM 141 CD LYS A 9 -8.366 -0.891 -1.948 1.00 0.00 C ATOM 142 CE LYS A 9 -7.296 -0.212 -2.805 1.00 0.00 C ATOM 143 NZ LYS A 9 -6.693 -1.182 -3.747 1.00 0.00 N ATOM 0 H LYS A 9 -8.074 0.344 2.940 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.124 -0.831 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.517 -1.215 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.801 0.469 0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.184 0.174 -1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.728 1.130 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.896 -1.607 -1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.046 -1.454 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.737 0.616 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.522 0.210 -2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.743 -0.858 -4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.624 -2.113 -3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.289 -1.257 -4.596 1.00 0.00 H new ATOM 153 N ILE A 10 -7.458 2.219 1.526 1.00 0.00 N ATOM 154 CA ILE A 10 -6.920 3.565 1.428 1.00 0.00 C ATOM 155 C ILE A 10 -5.393 3.502 1.456 1.00 0.00 C ATOM 156 O ILE A 10 -4.732 3.970 0.529 1.00 0.00 O ATOM 157 CB ILE A 10 -7.519 4.462 2.513 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.047 4.415 2.485 1.00 0.00 C ATOM 159 CG2 ILE A 10 -6.989 5.891 2.398 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.639 4.960 3.785 1.00 0.00 C ATOM 0 H ILE A 10 -8.143 2.087 2.270 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.203 4.020 0.479 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.204 4.078 3.483 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.416 4.998 1.641 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.379 3.388 2.333 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.431 6.507 3.181 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.905 5.887 2.508 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.253 6.300 1.423 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.727 4.914 3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.288 4.360 4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.325 5.995 3.922 1.00 0.00 H new ATOM 171 N ALA A 11 -4.875 2.920 2.527 1.00 0.00 N ATOM 172 CA ALA A 11 -3.437 2.788 2.687 1.00 0.00 C ATOM 173 C ALA A 11 -2.962 1.519 1.980 1.00 0.00 C ATOM 174 O ALA A 11 -3.258 1.310 0.804 1.00 0.00 O ATOM 175 CB ALA A 11 -3.086 2.793 4.176 1.00 0.00 C ATOM 0 H ALA A 11 -5.426 2.534 3.294 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.922 3.632 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.007 2.694 4.296 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.416 3.730 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.584 1.959 4.670 1.00 0.00 H new ATOM 181 N HIS A 12 -2.234 0.701 2.727 1.00 0.00 N ATOM 182 CA HIS A 12 -1.716 -0.545 2.186 1.00 0.00 C ATOM 183 C HIS A 12 -1.093 -0.288 0.812 1.00 0.00 C ATOM 184 O HIS A 12 -1.802 -0.006 -0.153 1.00 0.00 O ATOM 185 CB HIS A 12 -2.806 -1.617 2.151 1.00 0.00 C ATOM 186 CG HIS A 12 -2.677 -2.660 3.235 1.00 0.00 C ATOM 187 ND1 HIS A 12 -3.432 -3.765 3.505 1.00 0.00 N flip ATOM 188 CD2 HIS A 12 -1.677 -2.629 4.190 1.00 0.00 C flip ATOM 189 CE1 HIS A 12 -2.920 -4.374 4.565 1.00 0.00 C flip ATOM 190 NE2 HIS A 12 -1.831 -3.671 4.993 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.991 0.877 3.702 1.00 0.00 H new ATOM 0 HA HIS A 12 -0.931 -0.929 2.837 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.779 -1.134 2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.783 -2.112 1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.902 -1.881 4.268 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.302 -5.278 5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.240 -3.907 5.790 1.00 0.00 H new ATOM 197 N GLY A 13 0.227 -0.394 0.769 1.00 0.00 N ATOM 198 CA GLY A 13 0.955 -0.177 -0.470 1.00 0.00 C ATOM 199 C GLY A 13 1.552 1.231 -0.516 1.00 0.00 C ATOM 200 O GLY A 13 2.260 1.577 -1.460 1.00 0.00 O ATOM 0 H GLY A 13 0.811 -0.627 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.751 -0.916 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.286 -0.320 -1.319 1.00 0.00 H new ATOM 204 N VAL A 14 1.245 2.002 0.516 1.00 0.00 N ATOM 205 CA VAL A 14 1.745 3.365 0.605 1.00 0.00 C ATOM 206 C VAL A 14 2.234 3.630 2.031 1.00 0.00 C ATOM 207 O VAL A 14 3.284 4.241 2.227 1.00 0.00 O ATOM 208 CB VAL A 14 0.663 4.348 0.152 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.186 4.813 1.336 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.282 5.540 -0.582 1.00 0.00 C ATOM 0 H VAL A 14 0.657 1.711 1.297 1.00 0.00 H new ATOM 0 HA VAL A 14 2.595 3.506 -0.063 1.00 0.00 H new ATOM 0 HB VAL A 14 0.006 3.828 -0.545 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.947 5.511 0.986 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.668 3.952 1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.451 5.309 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.493 6.225 -0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.971 6.060 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.823 5.186 -1.459 1.00 0.00 H new ATOM 220 N LYS A 15 1.450 3.159 2.990 1.00 0.00 N ATOM 221 CA LYS A 15 1.791 3.338 4.390 1.00 0.00 C ATOM 222 C LYS A 15 2.983 2.444 4.741 1.00 0.00 C ATOM 223 O LYS A 15 3.807 2.801 5.580 1.00 0.00 O ATOM 224 CB LYS A 15 0.565 3.104 5.275 1.00 0.00 C ATOM 225 CG LYS A 15 0.978 2.808 6.718 1.00 0.00 C ATOM 226 CD LYS A 15 0.163 3.648 7.705 1.00 0.00 C ATOM 227 CE LYS A 15 0.224 3.052 9.112 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.000 2.272 9.398 1.00 0.00 N ATOM 0 H LYS A 15 0.580 2.654 2.824 1.00 0.00 H new ATOM 0 HA LYS A 15 2.099 4.367 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.079 3.983 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.018 2.271 4.882 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.834 1.749 6.931 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.040 3.018 6.847 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.545 4.669 7.722 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.874 3.701 7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.101 2.411 9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.334 3.850 9.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.942 1.874 10.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.831 2.893 9.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.088 1.499 8.708 1.00 0.00 H new ATOM 238 N LYS A 16 3.034 1.298 4.078 1.00 0.00 N ATOM 239 CA LYS A 16 4.111 0.349 4.308 1.00 0.00 C ATOM 240 C LYS A 16 5.031 0.321 3.086 1.00 0.00 C ATOM 241 O LYS A 16 6.241 0.150 3.220 1.00 0.00 O ATOM 242 CB LYS A 16 3.546 -1.023 4.683 1.00 0.00 C ATOM 243 CG LYS A 16 2.033 -1.075 4.451 1.00 0.00 C ATOM 244 CD LYS A 16 1.294 -0.191 5.456 1.00 0.00 C ATOM 245 CE LYS A 16 0.607 -1.036 6.529 1.00 0.00 C ATOM 246 NZ LYS A 16 1.362 -0.977 7.799 1.00 0.00 N ATOM 0 H LYS A 16 2.348 1.005 3.382 1.00 0.00 H new ATOM 0 HA LYS A 16 4.718 0.662 5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.035 -1.796 4.091 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.765 -1.237 5.729 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.806 -0.747 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.683 -2.103 4.540 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.997 0.498 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.553 0.415 4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.410 -0.677 6.687 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.531 -2.070 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.881 -1.557 8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.324 -1.341 7.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.413 0.009 8.127 1.00 0.00 H new ATOM 256 N TYR A 17 4.420 0.494 1.923 1.00 0.00 N ATOM 257 CA TYR A 17 5.170 0.491 0.677 1.00 0.00 C ATOM 258 C TYR A 17 5.751 1.876 0.384 1.00 0.00 C ATOM 259 O TYR A 17 6.914 1.997 0.005 1.00 0.00 O ATOM 260 CB TYR A 17 4.166 0.130 -0.419 1.00 0.00 C ATOM 261 CG TYR A 17 4.041 -1.372 -0.678 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.118 -2.264 0.373 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.853 -1.838 -1.965 1.00 0.00 C ATOM 264 CE1 TYR A 17 4.001 -3.678 0.129 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.735 -3.253 -2.208 1.00 0.00 C ATOM 266 CZ TYR A 17 3.815 -4.102 -1.150 1.00 0.00 C ATOM 267 OH TYR A 17 3.704 -5.439 -1.382 1.00 0.00 O ATOM 0 H TYR A 17 3.416 0.637 1.817 1.00 0.00 H new ATOM 0 HA TYR A 17 6.001 -0.213 0.731 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.187 0.524 -0.145 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.461 0.625 -1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.266 -1.901 1.379 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.795 -1.142 -2.789 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.060 -4.386 0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.586 -3.631 -3.209 1.00 0.00 H new ATOM 0 HH TYR A 17 3.573 -5.595 -2.341 1.00 0.00 H new ATOM 276 N GLY A 18 4.912 2.885 0.571 1.00 0.00 N ATOM 277 CA GLY A 18 5.330 4.256 0.331 1.00 0.00 C ATOM 278 C GLY A 18 6.669 4.550 1.011 1.00 0.00 C ATOM 279 O GLY A 18 7.563 5.134 0.402 1.00 0.00 O ATOM 0 H GLY A 18 3.947 2.781 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.417 4.431 -0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.570 4.942 0.705 1.00 0.00 H new ATOM 283 N PRO A 19 6.766 4.121 2.298 1.00 0.00 N ATOM 284 CA PRO A 19 7.980 4.332 3.066 1.00 0.00 C ATOM 285 C PRO A 19 9.083 3.367 2.625 1.00 0.00 C ATOM 286 O PRO A 19 10.251 3.748 2.548 1.00 0.00 O ATOM 287 CB PRO A 19 7.566 4.136 4.517 1.00 0.00 C ATOM 288 CG PRO A 19 6.254 3.372 4.476 1.00 0.00 C ATOM 289 CD PRO A 19 5.726 3.426 3.050 1.00 0.00 C ATOM 0 HA PRO A 19 8.405 5.324 2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.325 3.580 5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.444 5.095 5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.404 2.339 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.534 3.812 5.166 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.552 2.426 2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.777 3.959 2.999 1.00 0.00 H new ATOM 294 N THR A 20 8.675 2.138 2.347 1.00 0.00 N ATOM 295 CA THR A 20 9.614 1.119 1.916 1.00 0.00 C ATOM 296 C THR A 20 9.440 0.830 0.422 1.00 0.00 C ATOM 297 O THR A 20 9.195 -0.311 0.030 1.00 0.00 O ATOM 298 CB THR A 20 9.413 -0.114 2.800 1.00 0.00 C ATOM 299 OG1 THR A 20 10.619 -0.857 2.639 1.00 0.00 O ATOM 300 CG2 THR A 20 8.325 -1.047 2.262 1.00 0.00 C ATOM 0 H THR A 20 7.706 1.825 2.412 1.00 0.00 H new ATOM 0 HA THR A 20 10.644 1.456 2.032 1.00 0.00 H new ATOM 0 HB THR A 20 9.154 0.201 3.811 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.575 -1.673 3.180 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.222 -1.906 2.925 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.377 -0.511 2.213 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.600 -1.390 1.265 1.00 0.00 H new ATOM 308 N VAL A 21 9.573 1.883 -0.371 1.00 0.00 N ATOM 309 CA VAL A 21 9.433 1.758 -1.810 1.00 0.00 C ATOM 310 C VAL A 21 10.386 0.675 -2.320 1.00 0.00 C ATOM 311 O VAL A 21 10.775 -0.219 -1.567 1.00 0.00 O ATOM 312 CB VAL A 21 9.661 3.116 -2.479 1.00 0.00 C ATOM 313 CG1 VAL A 21 8.941 4.230 -1.716 1.00 0.00 C ATOM 314 CG2 VAL A 21 11.155 3.418 -2.611 1.00 0.00 C ATOM 0 H VAL A 21 9.776 2.827 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 21 8.420 1.448 -2.068 1.00 0.00 H new ATOM 0 HB VAL A 21 9.239 3.071 -3.483 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.119 5.184 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.871 4.025 -1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.320 4.275 -0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.289 4.388 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.612 3.435 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.630 2.646 -3.217 1.00 0.00 H new ATOM 324 N LEU A 22 10.735 0.788 -3.592 1.00 0.00 N ATOM 325 CA LEU A 22 11.636 -0.171 -4.211 1.00 0.00 C ATOM 326 C LEU A 22 10.823 -1.349 -4.753 1.00 0.00 C ATOM 327 O LEU A 22 9.986 -1.908 -4.047 1.00 0.00 O ATOM 328 CB LEU A 22 12.736 -0.581 -3.230 1.00 0.00 C ATOM 329 CG LEU A 22 14.079 -0.965 -3.851 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.104 -1.317 -2.769 1.00 0.00 C ATOM 331 CD2 LEU A 22 13.912 -2.093 -4.870 1.00 0.00 C ATOM 0 H LEU A 22 10.410 1.530 -4.213 1.00 0.00 H new ATOM 0 HA LEU A 22 12.150 0.279 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.902 0.243 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.375 -1.425 -2.643 1.00 0.00 H new ATOM 0 HG LEU A 22 14.464 -0.100 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.050 -1.586 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.254 -0.457 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.738 -2.159 -2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.883 -2.346 -5.296 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.493 -2.970 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.241 -1.769 -5.665 1.00 0.00 H new ATOM 342 N ARG A 23 11.103 -1.693 -6.001 1.00 0.00 N ATOM 343 CA ARG A 23 10.409 -2.794 -6.647 1.00 0.00 C ATOM 344 C ARG A 23 8.899 -2.664 -6.441 1.00 0.00 C ATOM 345 O ARG A 23 8.150 -3.601 -6.711 1.00 0.00 O ATOM 346 CB ARG A 23 10.878 -4.141 -6.091 1.00 0.00 C ATOM 347 CG ARG A 23 12.141 -4.621 -6.812 1.00 0.00 C ATOM 348 CD ARG A 23 11.787 -5.509 -8.005 1.00 0.00 C ATOM 349 NE ARG A 23 11.539 -6.895 -7.549 1.00 0.00 N ATOM 350 CZ ARG A 23 12.495 -7.720 -7.099 1.00 0.00 C ATOM 351 NH1 ARG A 23 13.767 -7.304 -7.043 1.00 0.00 N ATOM 352 NH2 ARG A 23 12.178 -8.962 -6.706 1.00 0.00 N ATOM 0 H ARG A 23 11.801 -1.229 -6.582 1.00 0.00 H new ATOM 0 HA ARG A 23 10.639 -2.752 -7.712 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.077 -4.049 -5.023 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.086 -4.881 -6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.718 -3.762 -7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.773 -5.174 -6.117 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.902 -5.119 -8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.599 -5.496 -8.732 1.00 0.00 H new ATOM 0 HE ARG A 23 10.581 -7.244 -7.579 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.008 -6.359 -7.343 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.494 -7.932 -6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.210 -9.279 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.905 -9.590 -6.364 1.00 0.00 H new ATOM 363 N ILE A 24 8.497 -1.495 -5.966 1.00 0.00 N ATOM 364 CA ILE A 24 7.090 -1.230 -5.720 1.00 0.00 C ATOM 365 C ILE A 24 6.746 0.176 -6.218 1.00 0.00 C ATOM 366 O ILE A 24 5.779 0.356 -6.958 1.00 0.00 O ATOM 367 CB ILE A 24 6.749 -1.462 -4.248 1.00 0.00 C ATOM 368 CG1 ILE A 24 7.556 -0.525 -3.345 1.00 0.00 C ATOM 369 CG2 ILE A 24 6.936 -2.930 -3.864 1.00 0.00 C ATOM 370 CD1 ILE A 24 6.790 -0.206 -2.060 1.00 0.00 C ATOM 0 H ILE A 24 9.122 -0.720 -5.745 1.00 0.00 H new ATOM 0 HA ILE A 24 6.468 -1.928 -6.280 1.00 0.00 H new ATOM 0 HB ILE A 24 5.695 -1.225 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.512 -0.987 -3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.777 0.399 -3.879 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.686 -3.065 -2.812 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.282 -3.552 -4.475 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.973 -3.221 -4.031 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.386 0.461 -1.437 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.846 0.278 -2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.592 -1.129 -1.516 1.00 0.00 H new ATOM 381 N ILE A 25 7.555 1.134 -5.792 1.00 0.00 N ATOM 382 CA ILE A 25 7.348 2.518 -6.184 1.00 0.00 C ATOM 383 C ILE A 25 8.600 3.033 -6.898 1.00 0.00 C ATOM 384 O ILE A 25 8.523 3.962 -7.700 1.00 0.00 O ATOM 385 CB ILE A 25 6.936 3.361 -4.976 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.641 2.477 -3.764 1.00 0.00 C ATOM 387 CG2 ILE A 25 5.755 4.273 -5.322 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.722 3.192 -2.773 1.00 0.00 C ATOM 0 H ILE A 25 8.355 0.980 -5.179 1.00 0.00 H new ATOM 0 HA ILE A 25 6.523 2.595 -6.892 1.00 0.00 H new ATOM 0 HB ILE A 25 7.774 4.005 -4.707 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.175 1.548 -4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.575 2.208 -3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.481 4.862 -4.447 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.038 4.942 -6.135 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.904 3.665 -5.631 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.529 2.540 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.201 4.108 -2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.780 3.438 -3.263 1.00 0.00 H new ATOM 399 N ARG A 26 9.723 2.408 -6.578 1.00 0.00 N ATOM 400 CA ARG A 26 10.989 2.791 -7.179 1.00 0.00 C ATOM 401 C ARG A 26 11.087 4.315 -7.283 1.00 0.00 C ATOM 402 O ARG A 26 11.804 4.838 -8.134 1.00 0.00 O ATOM 403 CB ARG A 26 11.146 2.181 -8.574 1.00 0.00 C ATOM 404 CG ARG A 26 10.309 0.908 -8.712 1.00 0.00 C ATOM 405 CD ARG A 26 11.191 -0.294 -9.058 1.00 0.00 C ATOM 406 NE ARG A 26 11.769 -0.123 -10.410 1.00 0.00 N ATOM 407 CZ ARG A 26 11.072 -0.254 -11.547 1.00 0.00 C ATOM 408 NH1 ARG A 26 9.767 -0.558 -11.501 1.00 0.00 N ATOM 409 NH2 ARG A 26 11.679 -0.081 -12.729 1.00 0.00 N ATOM 0 H ARG A 26 9.783 1.639 -5.910 1.00 0.00 H new ATOM 0 HA ARG A 26 11.787 2.414 -6.539 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.840 2.906 -9.328 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.196 1.952 -8.759 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.776 0.716 -7.781 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.556 1.046 -9.488 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.989 -0.394 -8.322 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.603 -1.211 -9.018 1.00 0.00 H new ATOM 0 HE ARG A 26 12.760 0.109 -10.481 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.305 -0.689 -10.601 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.236 -0.658 -12.366 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.672 0.150 -12.763 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.148 -0.181 -13.594 1.00 0.00 H new ATOM 420 N ILE A 27 10.355 4.984 -6.405 1.00 0.00 N ATOM 421 CA ILE A 27 10.349 6.437 -6.386 1.00 0.00 C ATOM 422 C ILE A 27 10.915 6.928 -5.053 1.00 0.00 C ATOM 423 O ILE A 27 11.882 7.690 -5.027 1.00 0.00 O ATOM 424 CB ILE A 27 8.951 6.972 -6.697 1.00 0.00 C ATOM 425 CG1 ILE A 27 8.487 6.525 -8.085 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.897 8.493 -6.536 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.112 5.858 -8.014 1.00 0.00 C ATOM 0 H ILE A 27 9.761 4.546 -5.701 1.00 0.00 H new ATOM 0 HA ILE A 27 10.996 6.831 -7.170 1.00 0.00 H new ATOM 0 HB ILE A 27 8.255 6.547 -5.974 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.444 7.385 -8.753 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.211 5.829 -8.508 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.892 8.847 -6.763 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.153 8.760 -5.511 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.608 8.957 -7.220 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.805 5.550 -9.013 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.165 4.984 -7.365 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.385 6.564 -7.613 1.00 0.00 H new ATOM 438 N ALA A 28 10.288 6.475 -3.977 1.00 0.00 N ATOM 439 CA ALA A 28 10.716 6.859 -2.644 1.00 0.00 C ATOM 440 C ALA A 28 10.368 8.329 -2.403 1.00 0.00 C ATOM 441 O ALA A 28 11.206 9.102 -1.939 1.00 0.00 O ATOM 442 CB ALA A 28 12.213 6.582 -2.488 1.00 0.00 C ATOM 0 H ALA A 28 9.486 5.845 -4.002 1.00 0.00 H new ATOM 0 HA ALA A 28 10.194 6.269 -1.890 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.534 6.870 -1.487 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.404 5.519 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.769 7.159 -3.227 1.00 0.00 H new ATOM 448 N GLY A 29 9.131 8.673 -2.731 1.00 0.00 N ATOM 449 CA GLY A 29 8.662 10.035 -2.558 1.00 0.00 C ATOM 450 C GLY A 29 8.143 10.261 -1.136 1.00 0.00 C ATOM 451 O GLY A 29 8.769 10.969 -0.349 1.00 0.00 O ATOM 0 H GLY A 29 8.439 8.030 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.473 10.732 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.869 10.244 -3.276 1.00 0.00 H new TER 455 GLY A 29