USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 8 ASN : amide:sc= 0.396 K(o=0.4,f=-8.2!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00158 X(o=-0.0016,f=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.046 -1.854 2.906 1.00 0.00 N ATOM 105 CA ASN A 8 -2.446 -3.142 2.363 1.00 0.00 C ATOM 106 C ASN A 8 -1.231 -4.047 2.220 1.00 0.00 C ATOM 107 O ASN A 8 -0.283 -3.714 1.508 1.00 0.00 O ATOM 108 CB ASN A 8 -3.118 -2.959 1.000 1.00 0.00 C ATOM 109 CG ASN A 8 -3.808 -4.217 0.502 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.174 -5.255 0.313 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.108 -4.130 0.273 1.00 0.00 N ATOM 0 HA ASN A 8 -3.158 -3.603 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.849 -2.153 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.369 -2.650 0.271 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.620 -4.941 -0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.598 -3.252 0.442 1.00 0.00 H new ATOM 118 N PRO A 9 -1.238 -5.205 2.895 1.00 0.00 N ATOM 119 CA PRO A 9 -0.127 -6.156 2.839 1.00 0.00 C ATOM 120 C PRO A 9 0.137 -6.651 1.419 1.00 0.00 C ATOM 121 O PRO A 9 1.281 -6.690 0.972 1.00 0.00 O ATOM 122 CB PRO A 9 -0.582 -7.311 3.741 1.00 0.00 C ATOM 123 CG PRO A 9 -2.059 -7.148 3.879 1.00 0.00 C ATOM 124 CD PRO A 9 -2.325 -5.674 3.769 1.00 0.00 C ATOM 0 HA PRO A 9 0.810 -5.703 3.162 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.333 -8.276 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.090 -7.268 4.712 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.587 -7.699 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.407 -7.537 4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.305 -5.472 3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.299 -5.185 4.743 1.00 0.00 H new ATOM 132 N ALA A 10 -0.930 -7.009 0.711 1.00 0.00 N ATOM 133 CA ALA A 10 -0.814 -7.487 -0.661 1.00 0.00 C ATOM 134 C ALA A 10 -0.290 -6.385 -1.572 1.00 0.00 C ATOM 135 O ALA A 10 0.624 -6.607 -2.361 1.00 0.00 O ATOM 136 CB ALA A 10 -2.155 -8.003 -1.162 1.00 0.00 C ATOM 0 H ALA A 10 -1.886 -6.977 1.066 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.101 -8.311 -0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.049 -8.356 -2.188 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.488 -8.825 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.890 -7.199 -1.129 1.00 0.00 H new ATOM 142 N CYS A 11 -0.862 -5.192 -1.437 1.00 0.00 N ATOM 143 CA CYS A 11 -0.444 -4.042 -2.235 1.00 0.00 C ATOM 144 C CYS A 11 1.038 -3.772 -2.022 1.00 0.00 C ATOM 145 O CYS A 11 1.785 -3.567 -2.975 1.00 0.00 O ATOM 146 CB CYS A 11 -1.272 -2.809 -1.858 1.00 0.00 C ATOM 147 SG CYS A 11 -0.796 -1.267 -2.713 1.00 0.00 S ATOM 0 H CYS A 11 -1.618 -4.995 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.611 -4.262 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.321 -3.016 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.190 -2.650 -0.783 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.564 -0.296 -2.317 1.00 0.00 H new ATOM 152 N ARG A 12 1.451 -3.796 -0.762 1.00 0.00 N ATOM 153 CA ARG A 12 2.847 -3.571 -0.397 1.00 0.00 C ATOM 154 C ARG A 12 3.749 -4.635 -1.032 1.00 0.00 C ATOM 155 O ARG A 12 4.818 -4.317 -1.549 1.00 0.00 O ATOM 156 CB ARG A 12 2.990 -3.589 1.138 1.00 0.00 C ATOM 157 CG ARG A 12 4.265 -2.942 1.679 1.00 0.00 C ATOM 158 CD ARG A 12 5.517 -3.694 1.256 1.00 0.00 C ATOM 159 NE ARG A 12 6.741 -3.123 1.815 1.00 0.00 N ATOM 160 CZ ARG A 12 7.964 -3.436 1.382 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.111 -4.211 0.308 1.00 0.00 N ATOM 162 NH2 ARG A 12 9.036 -2.950 1.999 1.00 0.00 N ATOM 0 H ARG A 12 0.835 -3.970 0.032 1.00 0.00 H new ATOM 0 HA ARG A 12 3.158 -2.596 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.130 -3.080 1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.954 -4.624 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.325 -1.912 1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.217 -2.904 2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.432 -4.735 1.568 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.585 -3.692 0.168 1.00 0.00 H new ATOM 0 HE ARG A 12 6.656 -2.450 2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.289 -4.564 -0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.045 -4.451 -0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.925 -2.336 2.806 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.969 -3.191 1.666 1.00 0.00 H new ATOM 176 N VAL A 13 3.329 -5.895 -0.974 1.00 0.00 N ATOM 177 CA VAL A 13 4.122 -6.987 -1.533 1.00 0.00 C ATOM 178 C VAL A 13 4.221 -6.887 -3.054 1.00 0.00 C ATOM 179 O VAL A 13 5.318 -6.941 -3.614 1.00 0.00 O ATOM 180 CB VAL A 13 3.549 -8.370 -1.143 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.282 -9.492 -1.868 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.634 -8.576 0.362 1.00 0.00 C ATOM 0 H VAL A 13 2.449 -6.185 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 13 5.121 -6.892 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 13 2.502 -8.396 -1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.858 -10.452 -1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.174 -9.361 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.339 -9.466 -1.604 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.227 -9.554 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.676 -8.522 0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.061 -7.800 0.868 1.00 0.00 H new ATOM 192 N ASN A 14 3.077 -6.744 -3.707 1.00 0.00 N ATOM 193 CA ASN A 14 3.023 -6.643 -5.162 1.00 0.00 C ATOM 194 C ASN A 14 3.744 -5.404 -5.658 1.00 0.00 C ATOM 195 O ASN A 14 4.584 -5.479 -6.556 1.00 0.00 O ATOM 196 CB ASN A 14 1.577 -6.601 -5.640 1.00 0.00 C ATOM 197 CG ASN A 14 0.878 -7.945 -5.544 1.00 0.00 C ATOM 198 OD1 ASN A 14 0.766 -8.533 -4.470 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.397 -8.442 -6.673 1.00 0.00 N ATOM 0 H ASN A 14 2.166 -6.695 -3.250 1.00 0.00 H new ATOM 0 HA ASN A 14 3.520 -7.525 -5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.027 -5.869 -5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.553 -6.259 -6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.085 -9.341 -6.670 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.509 -7.926 -7.546 1.00 0.00 H new ATOM 206 N ASN A 15 3.421 -4.265 -5.068 1.00 0.00 N ATOM 207 CA ASN A 15 4.047 -3.010 -5.455 1.00 0.00 C ATOM 208 C ASN A 15 4.747 -2.357 -4.264 1.00 0.00 C ATOM 209 O ASN A 15 4.110 -1.758 -3.398 1.00 0.00 O ATOM 210 CB ASN A 15 3.015 -2.046 -6.052 1.00 0.00 C ATOM 211 CG ASN A 15 2.502 -2.488 -7.412 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.861 -3.529 -7.547 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.781 -1.693 -8.436 1.00 0.00 N ATOM 0 H ASN A 15 2.731 -4.183 -4.321 1.00 0.00 H new ATOM 0 HA ASN A 15 4.795 -3.234 -6.215 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.173 -1.954 -5.366 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.462 -1.056 -6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.461 -1.937 -9.373 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.315 -0.837 -8.286 1.00 0.00 H new