USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N TYR A 4 1.826 -1.159 -0.575 1.00 0.00 N ATOM 52 CA TYR A 4 1.921 0.288 -0.472 1.00 0.00 C ATOM 53 C TYR A 4 1.247 0.790 0.807 1.00 0.00 C ATOM 54 O TYR A 4 0.272 0.202 1.271 1.00 0.00 O ATOM 55 CB TYR A 4 1.173 0.847 -1.683 1.00 0.00 C ATOM 56 CG TYR A 4 1.919 1.968 -2.412 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.801 1.662 -3.428 1.00 0.00 C ATOM 58 CD2 TYR A 4 1.710 3.284 -2.053 1.00 0.00 C ATOM 59 CE1 TYR A 4 3.503 2.716 -4.113 1.00 0.00 C ATOM 60 CE2 TYR A 4 2.410 4.337 -2.738 1.00 0.00 C ATOM 61 CZ TYR A 4 3.273 4.001 -3.734 1.00 0.00 C ATOM 62 OH TYR A 4 3.936 4.997 -4.383 1.00 0.00 O ATOM 0 HA TYR A 4 2.964 0.604 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.981 0.036 -2.385 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.203 1.222 -1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.965 0.632 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.020 3.523 -1.257 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.196 2.491 -4.910 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.254 5.371 -2.468 1.00 0.00 H new ATOM 0 HH TYR A 4 3.673 5.863 -4.008 1.00 0.00 H new ATOM 72 N LYS A 5 1.792 1.875 1.338 1.00 0.00 N ATOM 73 CA LYS A 5 1.255 2.464 2.554 1.00 0.00 C ATOM 74 C LYS A 5 1.919 3.821 2.793 1.00 0.00 C ATOM 75 O LYS A 5 2.620 4.006 3.787 1.00 0.00 O ATOM 76 CB LYS A 5 1.398 1.493 3.728 1.00 0.00 C ATOM 77 CG LYS A 5 2.866 1.133 3.966 1.00 0.00 C ATOM 78 CD LYS A 5 3.097 0.706 5.417 1.00 0.00 C ATOM 79 CE LYS A 5 2.720 -0.762 5.623 1.00 0.00 C ATOM 80 NZ LYS A 5 2.912 -1.152 7.038 1.00 0.00 N ATOM 0 H LYS A 5 2.600 2.362 0.949 1.00 0.00 H new ATOM 0 HA LYS A 5 0.185 2.646 2.450 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.979 1.942 4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.826 0.587 3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.160 0.326 3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.497 1.990 3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.143 0.857 5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.506 1.334 6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.681 -0.921 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.331 -1.395 4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.652 -2.151 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.909 -1.019 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.310 -0.560 7.646 1.00 0.00 H new ATOM 94 N ASP A 6 1.673 4.736 1.867 1.00 0.00 N ATOM 95 CA ASP A 6 2.238 6.071 1.965 1.00 0.00 C ATOM 96 C ASP A 6 1.892 6.860 0.701 1.00 0.00 C ATOM 97 O ASP A 6 1.234 6.341 -0.199 1.00 0.00 O ATOM 98 CB ASP A 6 3.762 6.017 2.088 1.00 0.00 C ATOM 99 CG ASP A 6 4.369 7.035 3.055 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.291 8.240 2.733 1.00 0.00 O ATOM 101 OD2 ASP A 6 4.897 6.585 4.094 1.00 0.00 O ATOM 0 H ASP A 6 1.090 4.579 1.045 1.00 0.00 H new ATOM 0 HA ASP A 6 1.822 6.549 2.852 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.050 5.016 2.410 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.197 6.172 1.101 1.00 0.00 H new ATOM 106 N GLY A 7 2.353 8.102 0.673 1.00 0.00 N ATOM 107 CA GLY A 7 2.103 8.968 -0.466 1.00 0.00 C ATOM 108 C GLY A 7 0.607 9.033 -0.787 1.00 0.00 C ATOM 109 O GLY A 7 0.203 8.789 -1.922 1.00 0.00 O ATOM 0 H GLY A 7 2.899 8.529 1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.477 9.970 -0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.649 8.600 -1.334 1.00 0.00 H new ATOM 113 N GLU A 8 -0.170 9.363 0.233 1.00 0.00 N ATOM 114 CA GLU A 8 -1.610 9.463 0.074 1.00 0.00 C ATOM 115 C GLU A 8 -2.121 8.353 -0.848 1.00 0.00 C ATOM 116 O GLU A 8 -2.945 8.602 -1.726 1.00 0.00 O ATOM 117 CB GLU A 8 -2.010 10.842 -0.454 1.00 0.00 C ATOM 118 CG GLU A 8 -2.191 11.838 0.693 1.00 0.00 C ATOM 119 CD GLU A 8 -0.995 12.787 0.788 1.00 0.00 C ATOM 120 OE1 GLU A 8 -0.718 13.454 -0.233 1.00 0.00 O ATOM 121 OE2 GLU A 8 -0.386 12.826 1.878 1.00 0.00 O ATOM 0 H GLU A 8 0.170 9.565 1.173 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.073 9.338 1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.247 11.208 -1.141 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.937 10.763 -1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.105 12.413 0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.307 11.299 1.633 1.00 0.00 H new ATOM 128 N ALA A 9 -1.610 7.153 -0.616 1.00 0.00 N ATOM 129 CA ALA A 9 -2.003 6.005 -1.414 1.00 0.00 C ATOM 130 C ALA A 9 -1.752 4.724 -0.617 1.00 0.00 C ATOM 131 O ALA A 9 -1.114 4.758 0.434 1.00 0.00 O ATOM 132 CB ALA A 9 -1.244 6.022 -2.743 1.00 0.00 C ATOM 0 H ALA A 9 -0.927 6.951 0.114 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.067 6.046 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.539 5.160 -3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.479 6.938 -3.285 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.172 5.980 -2.550 1.00 0.00 H new ATOM 138 N LEU A 10 -2.268 3.624 -1.147 1.00 0.00 N ATOM 139 CA LEU A 10 -2.108 2.334 -0.496 1.00 0.00 C ATOM 140 C LEU A 10 -2.419 1.221 -1.499 1.00 0.00 C ATOM 141 O LEU A 10 -3.144 1.438 -2.468 1.00 0.00 O ATOM 142 CB LEU A 10 -2.951 2.268 0.779 1.00 0.00 C ATOM 143 CG LEU A 10 -4.455 2.481 0.599 1.00 0.00 C ATOM 144 CD1 LEU A 10 -5.143 1.189 0.152 1.00 0.00 C ATOM 145 CD2 LEU A 10 -5.084 3.054 1.871 1.00 0.00 C ATOM 0 H LEU A 10 -2.797 3.599 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.076 2.195 -0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.795 1.295 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.579 3.018 1.477 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.603 3.215 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.211 1.369 0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.721 0.862 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.988 0.415 0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.154 3.196 1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.926 2.362 2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.621 4.013 2.106 1.00 0.00 H new ATOM 157 N LYS A 11 -1.856 0.052 -1.229 1.00 0.00 N ATOM 158 CA LYS A 11 -2.066 -1.096 -2.096 1.00 0.00 C ATOM 159 C LYS A 11 -1.399 -2.325 -1.475 1.00 0.00 C ATOM 160 O LYS A 11 -0.376 -2.208 -0.801 1.00 0.00 O ATOM 161 CB LYS A 11 -1.588 -0.788 -3.517 1.00 0.00 C ATOM 162 CG LYS A 11 -2.087 -1.847 -4.504 1.00 0.00 C ATOM 163 CD LYS A 11 -3.258 -1.316 -5.332 1.00 0.00 C ATOM 164 CE LYS A 11 -2.780 -0.297 -6.367 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.917 0.190 -7.179 1.00 0.00 N ATOM 0 H LYS A 11 -1.256 -0.125 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.129 -1.319 -2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.947 0.195 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.499 -0.750 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.274 -2.144 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.397 -2.739 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.757 -2.144 -5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.993 -0.853 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.299 0.542 -5.864 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.031 -0.752 -7.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.575 0.881 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.359 -0.611 -7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.618 0.643 -6.558 1.00 0.00 H new ATOM 179 N TYR A 12 -2.004 -3.477 -1.726 1.00 0.00 N ATOM 180 CA TYR A 12 -1.481 -4.727 -1.201 1.00 0.00 C ATOM 181 C TYR A 12 -1.751 -5.883 -2.166 1.00 0.00 C ATOM 182 O TYR A 12 -2.638 -5.794 -3.014 1.00 0.00 O ATOM 183 CB TYR A 12 -2.234 -4.982 0.107 1.00 0.00 C ATOM 184 CG TYR A 12 -2.370 -3.747 0.998 1.00 0.00 C ATOM 185 CD1 TYR A 12 -3.148 -2.683 0.590 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.713 -3.696 2.211 1.00 0.00 C ATOM 187 CE1 TYR A 12 -3.276 -1.520 1.429 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.841 -2.533 3.051 1.00 0.00 C ATOM 189 CZ TYR A 12 -2.616 -1.503 2.619 1.00 0.00 C ATOM 190 OH TYR A 12 -2.737 -0.404 3.411 1.00 0.00 O ATOM 0 H TYR A 12 -2.851 -3.571 -2.286 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.403 -4.662 -1.057 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.229 -5.360 -0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.719 -5.764 0.664 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.661 -2.723 -0.359 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.103 -4.528 2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.882 -0.681 1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.333 -2.480 4.003 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.213 -0.531 4.229 1.00 0.00 H new