USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0804 K(o=-0.08,f=-2.4!) USER MOD Single : A 14 SER OG : rot -61:sc= 0.864 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -10.657 0.723 -2.313 1.00 0.00 N ATOM 75 CA LYS A 6 -9.434 0.741 -1.461 1.00 0.00 C ATOM 76 C LYS A 6 -9.794 0.292 -0.043 1.00 0.00 C ATOM 77 O LYS A 6 -9.398 0.901 0.931 1.00 0.00 O ATOM 78 CB LYS A 6 -8.861 2.160 -1.415 1.00 0.00 C ATOM 79 CG LYS A 6 -7.709 2.281 -2.415 1.00 0.00 C ATOM 80 CD LYS A 6 -6.471 1.574 -1.859 1.00 0.00 C ATOM 81 CE LYS A 6 -5.541 1.194 -3.012 1.00 0.00 C ATOM 82 NZ LYS A 6 -4.329 2.035 -2.819 1.00 0.00 N ATOM 0 HA LYS A 6 -8.691 0.063 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.639 2.885 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.508 2.388 -0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.995 1.839 -3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.487 3.331 -2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.951 2.226 -1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.766 0.682 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.294 0.133 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.008 1.390 -3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.642 1.832 -3.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.595 3.040 -2.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.902 1.822 -1.895 1.00 0.00 H new ATOM 96 N GLU A 7 -10.547 -0.767 0.080 1.00 0.00 N ATOM 97 CA GLU A 7 -10.939 -1.253 1.434 1.00 0.00 C ATOM 98 C GLU A 7 -9.996 -2.376 1.871 1.00 0.00 C ATOM 99 O GLU A 7 -10.425 -3.425 2.312 1.00 0.00 O ATOM 100 CB GLU A 7 -12.373 -1.779 1.387 1.00 0.00 C ATOM 101 CG GLU A 7 -13.185 -0.938 0.403 1.00 0.00 C ATOM 102 CD GLU A 7 -14.618 -1.467 0.337 1.00 0.00 C ATOM 103 OE1 GLU A 7 -14.933 -2.364 1.101 1.00 0.00 O ATOM 104 OE2 GLU A 7 -15.376 -0.968 -0.479 1.00 0.00 O ATOM 0 H GLU A 7 -10.908 -1.317 -0.699 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.874 -0.431 2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.379 -2.825 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.822 -1.734 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.186 0.106 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.727 -0.974 -0.586 1.00 0.00 H new ATOM 111 N ASN A 8 -8.716 -2.166 1.747 1.00 0.00 N ATOM 112 CA ASN A 8 -7.745 -3.224 2.151 1.00 0.00 C ATOM 113 C ASN A 8 -6.546 -2.593 2.865 1.00 0.00 C ATOM 114 O ASN A 8 -5.416 -2.736 2.440 1.00 0.00 O ATOM 115 CB ASN A 8 -7.259 -3.964 0.902 1.00 0.00 C ATOM 116 CG ASN A 8 -6.651 -5.307 1.308 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.394 -5.545 2.472 1.00 0.00 O ATOM 118 ND2 ASN A 8 -6.410 -6.203 0.390 1.00 0.00 N ATOM 0 H ASN A 8 -8.299 -1.309 1.384 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.236 -3.921 2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.090 -4.122 0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.519 -3.362 0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.006 -7.103 0.649 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.626 -6.003 -0.587 1.00 0.00 H new ATOM 125 N ILE A 9 -6.774 -1.898 3.947 1.00 0.00 N ATOM 126 CA ILE A 9 -5.637 -1.270 4.676 1.00 0.00 C ATOM 127 C ILE A 9 -5.251 -2.132 5.885 1.00 0.00 C ATOM 128 O ILE A 9 -4.813 -3.255 5.735 1.00 0.00 O ATOM 129 CB ILE A 9 -6.031 0.131 5.137 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.504 0.942 3.933 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.816 0.813 5.772 1.00 0.00 C ATOM 132 CD1 ILE A 9 -7.916 0.504 3.551 1.00 0.00 C ATOM 0 H ILE A 9 -7.695 -1.739 4.356 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.780 -1.197 4.007 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.835 0.067 5.870 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.493 2.006 4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.826 0.795 3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.092 1.814 6.103 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.477 0.229 6.627 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.013 0.882 5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.256 1.082 2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.912 -0.556 3.297 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.589 0.673 4.391 1.00 0.00 H new ATOM 144 N ILE A 10 -5.404 -1.621 7.083 1.00 0.00 N ATOM 145 CA ILE A 10 -5.036 -2.410 8.282 1.00 0.00 C ATOM 146 C ILE A 10 -3.589 -2.889 8.145 1.00 0.00 C ATOM 147 O ILE A 10 -3.002 -2.829 7.084 1.00 0.00 O ATOM 148 CB ILE A 10 -5.973 -3.607 8.399 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.361 -3.119 8.823 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.433 -4.584 9.445 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.047 -2.434 7.639 1.00 0.00 C ATOM 0 H ILE A 10 -5.770 -0.688 7.274 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.126 -1.794 9.177 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.040 -4.114 7.436 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.963 -3.959 9.169 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.274 -2.424 9.658 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.105 -5.438 9.526 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.443 -4.928 9.145 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.365 -4.083 10.410 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.035 -2.087 7.942 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.448 -1.584 7.314 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.148 -3.143 6.817 1.00 0.00 H new ATOM 163 N PHE A 11 -3.008 -3.359 9.208 1.00 0.00 N ATOM 164 CA PHE A 11 -1.609 -3.839 9.153 1.00 0.00 C ATOM 165 C PHE A 11 -1.568 -5.232 8.520 1.00 0.00 C ATOM 166 O PHE A 11 -0.938 -6.137 9.031 1.00 0.00 O ATOM 167 CB PHE A 11 -1.067 -3.906 10.578 1.00 0.00 C ATOM 168 CG PHE A 11 -1.611 -2.749 11.386 1.00 0.00 C ATOM 169 CD1 PHE A 11 -1.233 -1.438 11.072 1.00 0.00 C ATOM 170 CD2 PHE A 11 -2.491 -2.989 12.448 1.00 0.00 C ATOM 171 CE1 PHE A 11 -1.734 -0.367 11.822 1.00 0.00 C ATOM 172 CE2 PHE A 11 -2.993 -1.917 13.196 1.00 0.00 C ATOM 173 CZ PHE A 11 -2.614 -0.606 12.882 1.00 0.00 C ATOM 0 H PHE A 11 -3.451 -3.431 10.124 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.002 -3.161 8.553 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.351 -4.851 11.041 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.022 -3.872 10.565 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.555 -1.253 10.252 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.783 -4.000 12.690 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.441 0.644 11.582 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.672 -2.101 14.015 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.002 0.221 13.459 1.00 0.00 H new ATOM 183 N GLY A 12 -2.233 -5.414 7.413 1.00 0.00 N ATOM 184 CA GLY A 12 -2.230 -6.749 6.749 1.00 0.00 C ATOM 185 C GLY A 12 -2.043 -6.578 5.240 1.00 0.00 C ATOM 186 O GLY A 12 -2.096 -7.528 4.486 1.00 0.00 O ATOM 0 H GLY A 12 -2.779 -4.695 6.938 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.429 -7.366 7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.167 -7.268 6.952 1.00 0.00 H new ATOM 190 N VAL A 13 -1.822 -5.371 4.796 1.00 0.00 N ATOM 191 CA VAL A 13 -1.631 -5.127 3.341 1.00 0.00 C ATOM 192 C VAL A 13 -0.153 -5.292 2.988 1.00 0.00 C ATOM 193 O VAL A 13 0.389 -4.581 2.165 1.00 0.00 O ATOM 194 CB VAL A 13 -2.066 -3.699 3.030 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.276 -2.744 3.921 1.00 0.00 C ATOM 196 CG2 VAL A 13 -1.778 -3.382 1.567 1.00 0.00 C ATOM 0 H VAL A 13 -1.765 -4.539 5.384 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.222 -5.836 2.761 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.134 -3.588 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.576 -1.718 3.710 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.477 -2.973 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.210 -2.859 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.090 -2.361 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.710 -3.484 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.328 -4.074 0.930 1.00 0.00 H new ATOM 206 N SER A 14 0.505 -6.222 3.609 1.00 0.00 N ATOM 207 CA SER A 14 1.948 -6.430 3.317 1.00 0.00 C ATOM 208 C SER A 14 2.684 -5.104 3.515 1.00 0.00 C ATOM 209 O SER A 14 3.597 -4.766 2.787 1.00 0.00 O ATOM 210 CB SER A 14 2.107 -6.906 1.875 1.00 0.00 C ATOM 211 OG SER A 14 3.437 -6.656 1.437 1.00 0.00 O ATOM 0 H SER A 14 0.108 -6.850 4.308 1.00 0.00 H new ATOM 0 HA SER A 14 2.365 -7.182 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.884 -7.971 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.397 -6.389 1.230 1.00 0.00 H new ATOM 0 HG SER A 14 3.619 -5.694 1.476 1.00 0.00 H new