USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 101 hydrogens (4 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 NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.0207 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00468) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0251) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.409 -10.724 2.694 1.00 0.00 N ATOM 2 CA CYS A 1 2.272 -9.943 2.240 1.00 0.00 C ATOM 3 C CYS A 1 2.791 -8.608 1.700 1.00 0.00 C ATOM 4 O CYS A 1 3.716 -8.024 2.262 1.00 0.00 O ATOM 5 CB CYS A 1 1.241 -9.745 3.352 1.00 0.00 C ATOM 6 SG CYS A 1 -0.444 -10.336 2.950 1.00 0.00 S ATOM 0 H1 CYS A 1 3.084 -11.458 3.355 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.870 -11.173 1.877 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.088 -10.101 3.175 1.00 0.00 H new ATOM 0 HA CYS A 1 1.754 -10.480 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.588 -10.262 4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.190 -8.684 3.596 1.00 0.00 H new ATOM 11 N ILE A 2 2.173 -8.165 0.615 1.00 0.00 N ATOM 12 CA ILE A 2 2.561 -6.910 -0.008 1.00 0.00 C ATOM 13 C ILE A 2 1.455 -5.875 0.208 1.00 0.00 C ATOM 14 O ILE A 2 0.273 -6.186 0.062 1.00 0.00 O ATOM 15 CB ILE A 2 2.920 -7.130 -1.479 1.00 0.00 C ATOM 16 CG1 ILE A 2 2.642 -5.873 -2.305 1.00 0.00 C ATOM 17 CG2 ILE A 2 2.199 -8.357 -2.041 1.00 0.00 C ATOM 18 CD1 ILE A 2 3.624 -4.755 -1.949 1.00 0.00 C ATOM 0 H ILE A 2 1.406 -8.652 0.151 1.00 0.00 H new ATOM 0 HA ILE A 2 3.463 -6.515 0.460 1.00 0.00 H new ATOM 0 HB ILE A 2 3.990 -7.327 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.721 -6.106 -3.367 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.621 -5.535 -2.128 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.471 -8.491 -3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.490 -9.241 -1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.121 -8.214 -1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.405 -3.873 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.526 -4.507 -0.892 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.642 -5.087 -2.151 1.00 0.00 H new ATOM 30 N TYR A 3 1.877 -4.667 0.551 1.00 0.00 N ATOM 31 CA TYR A 3 0.937 -3.586 0.788 1.00 0.00 C ATOM 32 C TYR A 3 1.630 -2.225 0.685 1.00 0.00 C ATOM 33 O TYR A 3 1.911 -1.589 1.699 1.00 0.00 O ATOM 34 CB TYR A 3 0.425 -3.777 2.217 1.00 0.00 C ATOM 35 CG TYR A 3 -0.867 -3.017 2.522 1.00 0.00 C ATOM 36 CD1 TYR A 3 -1.236 -1.941 1.740 1.00 0.00 C ATOM 37 CD2 TYR A 3 -1.664 -3.409 3.578 1.00 0.00 C ATOM 38 CE1 TYR A 3 -2.453 -1.226 2.027 1.00 0.00 C ATOM 39 CE2 TYR A 3 -2.881 -2.694 3.865 1.00 0.00 C ATOM 40 CZ TYR A 3 -3.215 -1.638 3.076 1.00 0.00 C ATOM 41 OH TYR A 3 -4.364 -0.962 3.346 1.00 0.00 O ATOM 0 H TYR A 3 2.858 -4.413 0.670 1.00 0.00 H new ATOM 0 HA TYR A 3 0.135 -3.607 0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.260 -4.840 2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.198 -3.454 2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.612 -1.635 0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.375 -4.251 4.189 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.754 -0.382 1.423 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.514 -2.990 4.688 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.807 -1.367 4.121 1.00 0.00 H new ATOM 51 N TYR A 4 1.883 -1.818 -0.551 1.00 0.00 N ATOM 52 CA TYR A 4 2.537 -0.545 -0.800 1.00 0.00 C ATOM 53 C TYR A 4 1.834 0.588 -0.051 1.00 0.00 C ATOM 54 O TYR A 4 0.618 0.553 0.134 1.00 0.00 O ATOM 55 CB TYR A 4 2.418 -0.297 -2.305 1.00 0.00 C ATOM 56 CG TYR A 4 2.082 1.149 -2.673 1.00 0.00 C ATOM 57 CD1 TYR A 4 0.764 1.547 -2.772 1.00 0.00 C ATOM 58 CD2 TYR A 4 3.095 2.057 -2.905 1.00 0.00 C ATOM 59 CE1 TYR A 4 0.446 2.907 -3.118 1.00 0.00 C ATOM 60 CE2 TYR A 4 2.778 3.417 -3.251 1.00 0.00 C ATOM 61 CZ TYR A 4 1.469 3.776 -3.340 1.00 0.00 C ATOM 62 OH TYR A 4 1.169 5.062 -3.667 1.00 0.00 O ATOM 0 H TYR A 4 1.647 -2.348 -1.390 1.00 0.00 H new ATOM 0 HA TYR A 4 3.573 -0.573 -0.462 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.357 -0.574 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.648 -0.953 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.029 0.837 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.126 1.746 -2.827 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.581 3.231 -3.200 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.562 4.137 -3.436 1.00 0.00 H new ATOM 0 HH TYR A 4 1.998 5.569 -3.796 1.00 0.00 H new ATOM 72 N LYS A 5 2.629 1.567 0.358 1.00 0.00 N ATOM 73 CA LYS A 5 2.097 2.708 1.083 1.00 0.00 C ATOM 74 C LYS A 5 3.054 3.892 0.934 1.00 0.00 C ATOM 75 O LYS A 5 4.270 3.729 1.036 1.00 0.00 O ATOM 76 CB LYS A 5 1.805 2.332 2.537 1.00 0.00 C ATOM 77 CG LYS A 5 3.102 2.171 3.332 1.00 0.00 C ATOM 78 CD LYS A 5 2.812 1.771 4.780 1.00 0.00 C ATOM 79 CE LYS A 5 2.785 2.998 5.693 1.00 0.00 C ATOM 80 NZ LYS A 5 4.162 3.439 6.010 1.00 0.00 N ATOM 0 H LYS A 5 3.636 1.593 0.201 1.00 0.00 H new ATOM 0 HA LYS A 5 1.140 3.015 0.660 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.185 3.101 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.237 1.402 2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.730 1.415 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.662 3.106 3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.855 1.253 4.833 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.573 1.072 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.240 3.808 5.208 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.251 2.762 6.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.127 4.230 6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.691 2.649 6.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.637 3.748 5.138 1.00 0.00 H new ATOM 94 N ASP A 6 2.471 5.058 0.695 1.00 0.00 N ATOM 95 CA ASP A 6 3.259 6.268 0.531 1.00 0.00 C ATOM 96 C ASP A 6 2.322 7.444 0.243 1.00 0.00 C ATOM 97 O ASP A 6 1.287 7.275 -0.398 1.00 0.00 O ATOM 98 CB ASP A 6 4.231 6.139 -0.643 1.00 0.00 C ATOM 99 CG ASP A 6 5.482 7.013 -0.545 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.353 8.131 -0.002 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.541 6.543 -1.016 1.00 0.00 O ATOM 0 H ASP A 6 1.463 5.190 0.611 1.00 0.00 H new ATOM 0 HA ASP A 6 3.824 6.430 1.449 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.540 5.097 -0.727 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.702 6.390 -1.562 1.00 0.00 H new ATOM 106 N GLY A 7 2.721 8.609 0.731 1.00 0.00 N ATOM 107 CA GLY A 7 1.932 9.813 0.534 1.00 0.00 C ATOM 108 C GLY A 7 0.435 9.510 0.633 1.00 0.00 C ATOM 109 O GLY A 7 -0.288 9.603 -0.357 1.00 0.00 O ATOM 0 H GLY A 7 3.581 8.745 1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.206 10.558 1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.156 10.243 -0.442 1.00 0.00 H new ATOM 113 N GLU A 8 0.016 9.151 1.838 1.00 0.00 N ATOM 114 CA GLU A 8 -1.382 8.833 2.079 1.00 0.00 C ATOM 115 C GLU A 8 -1.955 8.035 0.907 1.00 0.00 C ATOM 116 O GLU A 8 -3.032 8.351 0.404 1.00 0.00 O ATOM 117 CB GLU A 8 -2.197 10.103 2.330 1.00 0.00 C ATOM 118 CG GLU A 8 -1.834 10.731 3.676 1.00 0.00 C ATOM 119 CD GLU A 8 -1.809 12.258 3.580 1.00 0.00 C ATOM 120 OE1 GLU A 8 -2.890 12.828 3.321 1.00 0.00 O ATOM 121 OE2 GLU A 8 -0.708 12.821 3.767 1.00 0.00 O ATOM 0 H GLU A 8 0.619 9.073 2.657 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.445 8.217 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.015 10.820 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.261 9.866 2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.556 10.422 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.859 10.367 4.000 1.00 0.00 H new ATOM 128 N ALA A 9 -1.209 7.016 0.505 1.00 0.00 N ATOM 129 CA ALA A 9 -1.630 6.171 -0.599 1.00 0.00 C ATOM 130 C ALA A 9 -0.979 4.793 -0.458 1.00 0.00 C ATOM 131 O ALA A 9 0.245 4.681 -0.428 1.00 0.00 O ATOM 132 CB ALA A 9 -1.276 6.848 -1.925 1.00 0.00 C ATOM 0 H ALA A 9 -0.316 6.757 0.924 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.711 6.030 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.592 6.214 -2.753 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.785 7.810 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.198 7.004 -1.978 1.00 0.00 H new ATOM 138 N LEU A 10 -1.828 3.779 -0.375 1.00 0.00 N ATOM 139 CA LEU A 10 -1.352 2.413 -0.237 1.00 0.00 C ATOM 140 C LEU A 10 -2.191 1.493 -1.125 1.00 0.00 C ATOM 141 O LEU A 10 -3.205 1.914 -1.679 1.00 0.00 O ATOM 142 CB LEU A 10 -1.332 1.998 1.235 1.00 0.00 C ATOM 143 CG LEU A 10 -2.547 2.417 2.066 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.454 3.891 2.468 1.00 0.00 C ATOM 145 CD2 LEU A 10 -3.851 2.105 1.328 1.00 0.00 C ATOM 0 H LEU A 10 -2.843 3.876 -0.401 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.320 2.333 -0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.239 0.913 1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.438 2.416 1.698 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.550 1.832 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.329 4.163 3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.553 4.050 3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.413 4.511 1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.698 2.413 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.872 2.646 0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.913 1.034 1.135 1.00 0.00 H new ATOM 157 N LYS A 11 -1.738 0.252 -1.231 1.00 0.00 N ATOM 158 CA LYS A 11 -2.436 -0.732 -2.042 1.00 0.00 C ATOM 159 C LYS A 11 -1.899 -2.127 -1.715 1.00 0.00 C ATOM 160 O LYS A 11 -0.770 -2.269 -1.247 1.00 0.00 O ATOM 161 CB LYS A 11 -2.341 -0.368 -3.525 1.00 0.00 C ATOM 162 CG LYS A 11 -2.924 -1.480 -4.400 1.00 0.00 C ATOM 163 CD LYS A 11 -3.262 -0.955 -5.798 1.00 0.00 C ATOM 164 CE LYS A 11 -4.611 -0.234 -5.801 1.00 0.00 C ATOM 165 NZ LYS A 11 -5.722 -1.212 -5.805 1.00 0.00 N ATOM 0 H LYS A 11 -0.897 -0.094 -0.769 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.500 -0.736 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.876 0.563 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.299 -0.196 -3.795 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.209 -2.299 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.822 -1.884 -3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.480 -0.273 -6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.287 -1.784 -6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.688 0.409 -4.924 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.683 0.411 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.622 -0.714 -5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.573 -1.904 -6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.753 -1.706 -4.890 1.00 0.00 H new ATOM 179 N TYR A 12 -2.734 -3.122 -1.976 1.00 0.00 N ATOM 180 CA TYR A 12 -2.358 -4.502 -1.716 1.00 0.00 C ATOM 181 C TYR A 12 -2.287 -4.777 -0.212 1.00 0.00 C ATOM 182 O TYR A 12 -2.381 -3.854 0.596 1.00 0.00 O ATOM 183 CB TYR A 12 -0.964 -4.681 -2.322 1.00 0.00 C ATOM 184 CG TYR A 12 -0.843 -5.884 -3.258 1.00 0.00 C ATOM 185 CD1 TYR A 12 -0.622 -7.144 -2.737 1.00 0.00 C ATOM 186 CD2 TYR A 12 -0.953 -5.711 -4.622 1.00 0.00 C ATOM 187 CE1 TYR A 12 -0.507 -8.277 -3.619 1.00 0.00 C ATOM 188 CE2 TYR A 12 -0.838 -6.845 -5.504 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.621 -8.072 -4.958 1.00 0.00 C ATOM 190 OH TYR A 12 -0.512 -9.141 -5.791 1.00 0.00 O ATOM 0 H TYR A 12 -3.669 -3.001 -2.365 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.091 -5.186 -2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.699 -3.778 -2.872 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.239 -4.787 -1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.535 -7.280 -1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.125 -4.726 -5.029 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.334 -9.268 -3.225 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.922 -6.723 -6.574 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.615 -8.844 -6.719 1.00 0.00 H new HETATM 200 N DCY A 13 -2.120 -6.049 0.118 1.00 0.00 N HETATM 201 CA DCY A 13 -2.035 -6.457 1.509 1.00 0.00 C HETATM 202 C DCY A 13 -3.456 -6.639 2.045 1.00 0.00 C HETATM 203 O DCY A 13 -3.960 -5.791 2.780 1.00 0.00 O HETATM 204 CB DCY A 13 -1.196 -7.724 1.677 1.00 0.00 C HETATM 205 SG DCY A 13 -1.690 -8.792 3.078 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.254 -8.306 0.757 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.153 -7.437 1.808 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.527 -5.684 2.086 1.00 0.00 H new TER 210 DCY A 13