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 -40:sc= 0.267 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 2.144 -1.578 -1.507 1.00 0.00 N ATOM 52 CA TYR A 4 2.791 -0.277 -1.521 1.00 0.00 C ATOM 53 C TYR A 4 2.278 0.603 -0.381 1.00 0.00 C ATOM 54 O TYR A 4 1.092 0.577 -0.057 1.00 0.00 O ATOM 55 CB TYR A 4 2.414 0.366 -2.857 1.00 0.00 C ATOM 56 CG TYR A 4 1.539 1.614 -2.721 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.124 2.857 -2.594 1.00 0.00 C ATOM 58 CD2 TYR A 4 0.163 1.496 -2.725 1.00 0.00 C ATOM 59 CE1 TYR A 4 1.300 4.031 -2.465 1.00 0.00 C ATOM 60 CE2 TYR A 4 -0.660 2.670 -2.597 1.00 0.00 C ATOM 61 CZ TYR A 4 -0.052 3.880 -2.473 1.00 0.00 C ATOM 62 OH TYR A 4 -0.829 4.988 -2.352 1.00 0.00 O ATOM 0 HA TYR A 4 3.869 -0.383 -1.397 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.326 0.631 -3.392 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.889 -0.369 -3.467 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.200 2.950 -2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.295 0.523 -2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.745 5.010 -2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.737 2.592 -2.599 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.429 5.599 -1.698 1.00 0.00 H new ATOM 72 N LYS A 5 3.197 1.363 0.197 1.00 0.00 N ATOM 73 CA LYS A 5 2.852 2.250 1.295 1.00 0.00 C ATOM 74 C LYS A 5 3.459 3.631 1.038 1.00 0.00 C ATOM 75 O LYS A 5 4.654 3.836 1.244 1.00 0.00 O ATOM 76 CB LYS A 5 3.268 1.634 2.633 1.00 0.00 C ATOM 77 CG LYS A 5 3.210 2.672 3.755 1.00 0.00 C ATOM 78 CD LYS A 5 3.968 2.184 4.992 1.00 0.00 C ATOM 79 CE LYS A 5 3.684 3.082 6.198 1.00 0.00 C ATOM 80 NZ LYS A 5 4.849 3.107 7.111 1.00 0.00 N ATOM 0 H LYS A 5 4.180 1.383 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 5 1.772 2.382 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.611 0.797 2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.279 1.234 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.639 3.612 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.171 2.873 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.677 1.159 5.221 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.038 2.173 4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.457 4.093 5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.805 2.719 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.640 3.721 7.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.047 2.143 7.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.679 3.475 6.604 1.00 0.00 H new ATOM 94 N ASP A 6 2.607 4.543 0.594 1.00 0.00 N ATOM 95 CA ASP A 6 3.044 5.899 0.308 1.00 0.00 C ATOM 96 C ASP A 6 1.892 6.677 -0.331 1.00 0.00 C ATOM 97 O ASP A 6 0.797 6.144 -0.502 1.00 0.00 O ATOM 98 CB ASP A 6 4.218 5.904 -0.672 1.00 0.00 C ATOM 99 CG ASP A 6 5.302 6.942 -0.379 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.976 6.781 0.661 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.432 7.875 -1.200 1.00 0.00 O ATOM 0 H ASP A 6 1.616 4.370 0.425 1.00 0.00 H new ATOM 0 HA ASP A 6 3.355 6.358 1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.675 4.914 -0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.832 6.078 -1.676 1.00 0.00 H new ATOM 106 N GLY A 7 2.178 7.927 -0.666 1.00 0.00 N ATOM 107 CA GLY A 7 1.180 8.784 -1.282 1.00 0.00 C ATOM 108 C GLY A 7 -0.095 8.836 -0.438 1.00 0.00 C ATOM 109 O GLY A 7 -1.199 8.704 -0.965 1.00 0.00 O ATOM 0 H GLY A 7 3.087 8.366 -0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.583 9.790 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.945 8.415 -2.280 1.00 0.00 H new ATOM 113 N GLU A 8 0.100 9.026 0.858 1.00 0.00 N ATOM 114 CA GLU A 8 -1.021 9.097 1.781 1.00 0.00 C ATOM 115 C GLU A 8 -2.096 8.082 1.387 1.00 0.00 C ATOM 116 O GLU A 8 -3.288 8.380 1.450 1.00 0.00 O ATOM 117 CB GLU A 8 -1.597 10.513 1.836 1.00 0.00 C ATOM 118 CG GLU A 8 -2.568 10.665 3.010 1.00 0.00 C ATOM 119 CD GLU A 8 -2.628 12.118 3.488 1.00 0.00 C ATOM 120 OE1 GLU A 8 -1.556 12.761 3.484 1.00 0.00 O ATOM 121 OE2 GLU A 8 -3.744 12.551 3.844 1.00 0.00 O ATOM 0 H GLU A 8 1.017 9.133 1.292 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.662 8.848 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.787 11.236 1.934 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.112 10.736 0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.563 10.336 2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.255 10.021 3.832 1.00 0.00 H new ATOM 128 N ALA A 9 -1.637 6.905 0.991 1.00 0.00 N ATOM 129 CA ALA A 9 -2.545 5.845 0.587 1.00 0.00 C ATOM 130 C ALA A 9 -1.779 4.522 0.519 1.00 0.00 C ATOM 131 O ALA A 9 -0.553 4.506 0.599 1.00 0.00 O ATOM 132 CB ALA A 9 -3.197 6.210 -0.748 1.00 0.00 C ATOM 0 H ALA A 9 -0.648 6.661 0.941 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.345 5.727 1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.878 5.414 -1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.753 7.141 -0.639 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.425 6.335 -1.508 1.00 0.00 H new ATOM 138 N LEU A 10 -2.535 3.444 0.372 1.00 0.00 N ATOM 139 CA LEU A 10 -1.944 2.119 0.291 1.00 0.00 C ATOM 140 C LEU A 10 -2.660 1.310 -0.792 1.00 0.00 C ATOM 141 O LEU A 10 -3.795 1.615 -1.151 1.00 0.00 O ATOM 142 CB LEU A 10 -1.948 1.447 1.666 1.00 0.00 C ATOM 143 CG LEU A 10 -1.412 2.288 2.826 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.189 2.005 4.113 1.00 0.00 C ATOM 145 CD2 LEU A 10 0.093 2.078 3.007 1.00 0.00 C ATOM 0 H LEU A 10 -3.553 3.461 0.307 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.897 2.186 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.970 1.151 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.358 0.533 1.603 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.563 3.340 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.788 2.616 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.241 2.247 3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.092 0.951 4.372 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.448 2.687 3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.291 1.027 3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.613 2.370 2.095 1.00 0.00 H new ATOM 157 N LYS A 11 -1.966 0.293 -1.282 1.00 0.00 N ATOM 158 CA LYS A 11 -2.521 -0.562 -2.317 1.00 0.00 C ATOM 159 C LYS A 11 -1.588 -1.754 -2.541 1.00 0.00 C ATOM 160 O LYS A 11 -0.417 -1.709 -2.167 1.00 0.00 O ATOM 161 CB LYS A 11 -2.804 0.245 -3.584 1.00 0.00 C ATOM 162 CG LYS A 11 -3.504 -0.616 -4.638 1.00 0.00 C ATOM 163 CD LYS A 11 -4.230 0.256 -5.664 1.00 0.00 C ATOM 164 CE LYS A 11 -3.748 -0.051 -7.084 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.881 -0.014 -8.035 1.00 0.00 N ATOM 0 H LYS A 11 -1.024 0.042 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.484 -0.965 -2.003 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.427 1.105 -3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.869 0.633 -3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.772 -1.245 -5.144 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.217 -1.283 -4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.304 0.086 -5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.059 1.309 -5.438 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.991 0.675 -7.382 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.276 -1.033 -7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.537 -0.224 -8.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.590 -0.723 -7.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.314 0.931 -8.022 1.00 0.00 H new ATOM 179 N TYR A 12 -2.142 -2.792 -3.152 1.00 0.00 N ATOM 180 CA TYR A 12 -1.375 -3.994 -3.431 1.00 0.00 C ATOM 181 C TYR A 12 -0.382 -3.757 -4.570 1.00 0.00 C ATOM 182 O TYR A 12 -0.756 -3.262 -5.632 1.00 0.00 O ATOM 183 CB TYR A 12 -2.391 -5.051 -3.867 1.00 0.00 C ATOM 184 CG TYR A 12 -3.259 -5.587 -2.727 1.00 0.00 C ATOM 185 CD1 TYR A 12 -4.424 -4.934 -2.382 1.00 0.00 C ATOM 186 CD2 TYR A 12 -2.877 -6.724 -2.045 1.00 0.00 C ATOM 187 CE1 TYR A 12 -5.242 -5.439 -1.308 1.00 0.00 C ATOM 188 CE2 TYR A 12 -3.694 -7.229 -0.972 1.00 0.00 C ATOM 189 CZ TYR A 12 -4.836 -6.561 -0.657 1.00 0.00 C ATOM 190 OH TYR A 12 -5.608 -7.038 0.356 1.00 0.00 O ATOM 0 H TYR A 12 -3.113 -2.825 -3.462 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.806 -4.299 -2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.038 -4.624 -4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.859 -5.884 -4.327 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.723 -4.045 -2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.965 -7.235 -2.316 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.156 -4.938 -1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.406 -8.118 -0.430 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.196 -7.845 0.729 1.00 0.00 H new