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+ 162:sc= 0.012 (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+ -175:sc= 0 (180deg=-0.00534) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0256) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.543 -10.757 2.455 1.00 0.00 N ATOM 2 CA CYS A 1 2.385 -9.975 2.057 1.00 0.00 C ATOM 3 C CYS A 1 2.876 -8.626 1.527 1.00 0.00 C ATOM 4 O CYS A 1 3.811 -8.043 2.073 1.00 0.00 O ATOM 5 CB CYS A 1 1.392 -9.807 3.209 1.00 0.00 C ATOM 6 SG CYS A 1 -0.324 -10.314 2.824 1.00 0.00 S ATOM 0 H1 CYS A 1 3.242 -11.528 3.085 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.998 -11.158 1.610 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.220 -10.146 2.955 1.00 0.00 H new ATOM 0 HA CYS A 1 1.843 -10.499 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.745 -10.387 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.387 -8.761 3.516 1.00 0.00 H new ATOM 11 N ILE A 2 2.223 -8.170 0.468 1.00 0.00 N ATOM 12 CA ILE A 2 2.581 -6.901 -0.143 1.00 0.00 C ATOM 13 C ILE A 2 1.481 -5.875 0.139 1.00 0.00 C ATOM 14 O ILE A 2 0.296 -6.195 0.065 1.00 0.00 O ATOM 15 CB ILE A 2 2.880 -7.088 -1.632 1.00 0.00 C ATOM 16 CG1 ILE A 2 2.528 -5.828 -2.424 1.00 0.00 C ATOM 17 CG2 ILE A 2 2.170 -8.327 -2.181 1.00 0.00 C ATOM 18 CD1 ILE A 2 3.447 -4.665 -2.042 1.00 0.00 C ATOM 0 H ILE A 2 1.448 -8.657 0.017 1.00 0.00 H new ATOM 0 HA ILE A 2 3.500 -6.513 0.297 1.00 0.00 H new ATOM 0 HB ILE A 2 3.951 -7.252 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.615 -6.029 -3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.490 -5.553 -2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.399 -8.438 -3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.511 -9.211 -1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.093 -8.217 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.175 -3.782 -2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.340 -4.450 -0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.482 -4.934 -2.255 1.00 0.00 H new ATOM 30 N TYR A 3 1.913 -4.664 0.458 1.00 0.00 N ATOM 31 CA TYR A 3 0.981 -3.590 0.752 1.00 0.00 C ATOM 32 C TYR A 3 1.667 -2.225 0.656 1.00 0.00 C ATOM 33 O TYR A 3 1.950 -1.596 1.674 1.00 0.00 O ATOM 34 CB TYR A 3 0.518 -3.815 2.193 1.00 0.00 C ATOM 35 CG TYR A 3 -0.715 -3.000 2.585 1.00 0.00 C ATOM 36 CD1 TYR A 3 -1.130 -1.950 1.791 1.00 0.00 C ATOM 37 CD2 TYR A 3 -1.412 -3.313 3.735 1.00 0.00 C ATOM 38 CE1 TYR A 3 -2.291 -1.183 2.160 1.00 0.00 C ATOM 39 CE2 TYR A 3 -2.574 -2.545 4.103 1.00 0.00 C ATOM 40 CZ TYR A 3 -2.956 -1.519 3.299 1.00 0.00 C ATOM 41 OH TYR A 3 -4.053 -0.794 3.647 1.00 0.00 O ATOM 0 H TYR A 3 2.897 -4.403 0.519 1.00 0.00 H new ATOM 0 HA TYR A 3 0.154 -3.595 0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.300 -4.874 2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.336 -3.566 2.869 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.584 -1.704 0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.086 -4.133 4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.627 -0.360 1.547 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.129 -2.780 4.999 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.427 -1.147 4.481 1.00 0.00 H new ATOM 51 N TYR A 4 1.915 -1.809 -0.578 1.00 0.00 N ATOM 52 CA TYR A 4 2.562 -0.531 -0.820 1.00 0.00 C ATOM 53 C TYR A 4 1.849 0.595 -0.070 1.00 0.00 C ATOM 54 O TYR A 4 0.629 0.568 0.085 1.00 0.00 O ATOM 55 CB TYR A 4 2.448 -0.279 -2.324 1.00 0.00 C ATOM 56 CG TYR A 4 2.090 1.164 -2.687 1.00 0.00 C ATOM 57 CD1 TYR A 4 0.767 1.549 -2.759 1.00 0.00 C ATOM 58 CD2 TYR A 4 3.090 2.079 -2.946 1.00 0.00 C ATOM 59 CE1 TYR A 4 0.430 2.907 -3.101 1.00 0.00 C ATOM 60 CE2 TYR A 4 2.753 3.436 -3.288 1.00 0.00 C ATOM 61 CZ TYR A 4 1.440 3.783 -3.348 1.00 0.00 C ATOM 62 OH TYR A 4 1.122 5.065 -3.672 1.00 0.00 O ATOM 0 H TYR A 4 1.679 -2.334 -1.420 1.00 0.00 H new ATOM 0 HA TYR A 4 3.597 -0.553 -0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.395 -0.538 -2.798 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.691 -0.946 -2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.016 0.832 -2.559 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.126 1.777 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.601 3.222 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.526 4.162 -3.492 1.00 0.00 H new ATOM 0 HH TYR A 4 1.944 5.578 -3.820 1.00 0.00 H new ATOM 72 N LYS A 5 2.641 1.561 0.375 1.00 0.00 N ATOM 73 CA LYS A 5 2.101 2.695 1.105 1.00 0.00 C ATOM 74 C LYS A 5 3.060 3.880 0.980 1.00 0.00 C ATOM 75 O LYS A 5 4.276 3.707 1.033 1.00 0.00 O ATOM 76 CB LYS A 5 1.792 2.304 2.551 1.00 0.00 C ATOM 77 CG LYS A 5 3.080 2.123 3.357 1.00 0.00 C ATOM 78 CD LYS A 5 2.773 1.708 4.797 1.00 0.00 C ATOM 79 CE LYS A 5 2.746 2.925 5.724 1.00 0.00 C ATOM 80 NZ LYS A 5 4.123 3.351 6.060 1.00 0.00 N ATOM 0 H LYS A 5 3.652 1.581 0.244 1.00 0.00 H new ATOM 0 HA LYS A 5 1.150 3.007 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.173 3.072 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.216 1.379 2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.707 1.367 2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.647 3.054 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.811 1.196 4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.525 0.999 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.213 3.745 5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.201 2.683 6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.087 4.123 6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.647 2.547 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.604 3.682 5.199 1.00 0.00 H new ATOM 94 N ASP A 6 2.476 5.058 0.814 1.00 0.00 N ATOM 95 CA ASP A 6 3.263 6.271 0.681 1.00 0.00 C ATOM 96 C ASP A 6 2.342 7.434 0.310 1.00 0.00 C ATOM 97 O ASP A 6 1.328 7.240 -0.360 1.00 0.00 O ATOM 98 CB ASP A 6 4.312 6.129 -0.424 1.00 0.00 C ATOM 99 CG ASP A 6 5.732 6.535 -0.024 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.845 7.482 0.785 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.672 5.891 -0.535 1.00 0.00 O ATOM 0 H ASP A 6 1.467 5.197 0.769 1.00 0.00 H new ATOM 0 HA ASP A 6 3.763 6.454 1.632 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.327 5.092 -0.758 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.004 6.734 -1.277 1.00 0.00 H new ATOM 106 N GLY A 7 2.725 8.620 0.761 1.00 0.00 N ATOM 107 CA GLY A 7 1.946 9.815 0.484 1.00 0.00 C ATOM 108 C GLY A 7 0.446 9.523 0.569 1.00 0.00 C ATOM 109 O GLY A 7 -0.258 9.579 -0.437 1.00 0.00 O ATOM 0 H GLY A 7 3.565 8.779 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.209 10.598 1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.191 10.191 -0.509 1.00 0.00 H new ATOM 113 N GLU A 8 0.003 9.216 1.779 1.00 0.00 N ATOM 114 CA GLU A 8 -1.399 8.915 2.009 1.00 0.00 C ATOM 115 C GLU A 8 -1.963 8.094 0.847 1.00 0.00 C ATOM 116 O GLU A 8 -3.034 8.401 0.328 1.00 0.00 O ATOM 117 CB GLU A 8 -2.209 10.197 2.217 1.00 0.00 C ATOM 118 CG GLU A 8 -1.859 10.855 3.553 1.00 0.00 C ATOM 119 CD GLU A 8 -1.820 12.379 3.420 1.00 0.00 C ATOM 120 OE1 GLU A 8 -2.893 12.951 3.132 1.00 0.00 O ATOM 121 OE2 GLU A 8 -0.717 12.937 3.609 1.00 0.00 O ATOM 0 H GLU A 8 0.591 9.169 2.611 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.478 8.322 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.011 10.893 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.274 9.967 2.189 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.594 10.571 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.891 10.492 3.899 1.00 0.00 H new ATOM 128 N ALA A 9 -1.216 7.065 0.475 1.00 0.00 N ATOM 129 CA ALA A 9 -1.627 6.197 -0.616 1.00 0.00 C ATOM 130 C ALA A 9 -0.985 4.820 -0.435 1.00 0.00 C ATOM 131 O ALA A 9 0.234 4.711 -0.314 1.00 0.00 O ATOM 132 CB ALA A 9 -1.254 6.843 -1.951 1.00 0.00 C ATOM 0 H ALA A 9 -0.328 6.813 0.910 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.708 6.060 -0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.562 6.192 -2.769 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.758 7.805 -2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.175 6.993 -1.994 1.00 0.00 H new ATOM 138 N LEU A 10 -1.834 3.804 -0.424 1.00 0.00 N ATOM 139 CA LEU A 10 -1.366 2.438 -0.260 1.00 0.00 C ATOM 140 C LEU A 10 -2.194 1.509 -1.150 1.00 0.00 C ATOM 141 O LEU A 10 -3.196 1.928 -1.728 1.00 0.00 O ATOM 142 CB LEU A 10 -1.374 2.042 1.218 1.00 0.00 C ATOM 143 CG LEU A 10 -2.667 2.332 1.983 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.706 3.785 2.462 1.00 0.00 C ATOM 145 CD2 LEU A 10 -3.894 1.973 1.143 1.00 0.00 C ATOM 0 H LEU A 10 -2.844 3.899 -0.526 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.329 2.350 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.165 0.975 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.556 2.561 1.717 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.688 1.699 2.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.635 3.965 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.859 3.973 3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.651 4.453 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.799 2.189 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.892 2.562 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.867 0.912 0.894 1.00 0.00 H new ATOM 157 N LYS A 11 -1.744 0.266 -1.233 1.00 0.00 N ATOM 158 CA LYS A 11 -2.432 -0.726 -2.043 1.00 0.00 C ATOM 159 C LYS A 11 -1.894 -2.117 -1.702 1.00 0.00 C ATOM 160 O LYS A 11 -0.762 -2.254 -1.243 1.00 0.00 O ATOM 161 CB LYS A 11 -2.324 -0.373 -3.528 1.00 0.00 C ATOM 162 CG LYS A 11 -2.896 -1.493 -4.400 1.00 0.00 C ATOM 163 CD LYS A 11 -3.264 -0.970 -5.791 1.00 0.00 C ATOM 164 CE LYS A 11 -4.628 -0.278 -5.773 1.00 0.00 C ATOM 165 NZ LYS A 11 -5.717 -1.280 -5.766 1.00 0.00 N ATOM 0 H LYS A 11 -0.912 -0.077 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.498 -0.731 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.860 0.556 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.280 -0.200 -3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.166 -2.297 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.779 -1.917 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.502 -0.270 -6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.281 -1.796 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.707 0.360 -4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.726 0.368 -6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.628 -0.804 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.554 -1.975 -6.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.736 -1.766 -4.847 1.00 0.00 H new ATOM 179 N TYR A 12 -2.733 -3.116 -1.940 1.00 0.00 N ATOM 180 CA TYR A 12 -2.357 -4.491 -1.664 1.00 0.00 C ATOM 181 C TYR A 12 -2.264 -4.743 -0.158 1.00 0.00 C ATOM 182 O TYR A 12 -2.343 -3.808 0.638 1.00 0.00 O ATOM 183 CB TYR A 12 -0.972 -4.682 -2.287 1.00 0.00 C ATOM 184 CG TYR A 12 -0.877 -5.880 -3.235 1.00 0.00 C ATOM 185 CD1 TYR A 12 -0.680 -7.148 -2.728 1.00 0.00 C ATOM 186 CD2 TYR A 12 -0.987 -5.690 -4.598 1.00 0.00 C ATOM 187 CE1 TYR A 12 -0.590 -8.274 -3.620 1.00 0.00 C ATOM 188 CE2 TYR A 12 -0.898 -6.817 -5.490 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.704 -8.053 -4.958 1.00 0.00 C ATOM 190 OH TYR A 12 -0.619 -9.117 -5.801 1.00 0.00 O ATOM 0 H TYR A 12 -3.672 -2.999 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.098 -5.180 -2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.702 -3.778 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.239 -4.804 -1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.593 -7.296 -1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.140 -4.697 -4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.436 -9.272 -3.236 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.983 -6.683 -6.558 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.719 -8.810 -6.726 1.00 0.00 H new HETATM 200 N DCY A 13 -2.099 -6.011 0.189 1.00 0.00 N HETATM 201 CA DCY A 13 -1.995 -6.397 1.586 1.00 0.00 C HETATM 202 C DCY A 13 -3.403 -6.691 2.109 1.00 0.00 C HETATM 203 O DCY A 13 -3.988 -5.875 2.819 1.00 0.00 O HETATM 204 CB DCY A 13 -1.055 -7.590 1.775 1.00 0.00 C HETATM 205 SG DCY A 13 -1.512 -8.717 3.142 1.00 0.00 S HETATM 0 HB3 DCY A 13 -1.024 -8.161 0.847 1.00 0.00 H new HETATM 0 HB2 DCY A 13 -0.047 -7.216 1.953 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.558 -5.580 2.160 1.00 0.00 H new TER 210 DCY A 13