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= 0.219 K(o=0.22,f=-6.8!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.4! K(o=-1.4!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.027 -2.044 3.020 1.00 0.00 N ATOM 105 CA ASN A 8 -2.373 -3.347 2.479 1.00 0.00 C ATOM 106 C ASN A 8 -1.120 -4.191 2.299 1.00 0.00 C ATOM 107 O ASN A 8 -0.235 -3.841 1.517 1.00 0.00 O ATOM 108 CB ASN A 8 -3.084 -3.183 1.136 1.00 0.00 C ATOM 109 CG ASN A 8 -3.786 -4.447 0.681 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.160 -5.489 0.493 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.094 -4.361 0.494 1.00 0.00 N ATOM 0 HA ASN A 8 -3.041 -3.850 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.813 -2.376 1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.357 -2.885 0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.619 -5.178 0.183 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.576 -3.478 0.661 1.00 0.00 H new ATOM 118 N PRO A 9 -1.029 -5.319 3.016 1.00 0.00 N ATOM 119 CA PRO A 9 0.125 -6.218 2.932 1.00 0.00 C ATOM 120 C PRO A 9 0.339 -6.739 1.515 1.00 0.00 C ATOM 121 O PRO A 9 1.461 -6.746 1.011 1.00 0.00 O ATOM 122 CB PRO A 9 -0.235 -7.368 3.878 1.00 0.00 C ATOM 123 CG PRO A 9 -1.279 -6.812 4.785 1.00 0.00 C ATOM 124 CD PRO A 9 -2.039 -5.805 3.970 1.00 0.00 C ATOM 0 HA PRO A 9 1.054 -5.714 3.200 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.610 -8.230 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.637 -7.704 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.940 -7.599 5.149 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.827 -6.345 5.660 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.890 -6.258 3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.430 -4.998 4.589 1.00 0.00 H new ATOM 132 N ALA A 10 -0.747 -7.159 0.872 1.00 0.00 N ATOM 133 CA ALA A 10 -0.682 -7.670 -0.490 1.00 0.00 C ATOM 134 C ALA A 10 -0.225 -6.579 -1.450 1.00 0.00 C ATOM 135 O ALA A 10 0.642 -6.807 -2.293 1.00 0.00 O ATOM 136 CB ALA A 10 -2.031 -8.228 -0.917 1.00 0.00 C ATOM 0 H ALA A 10 -1.684 -7.155 1.275 1.00 0.00 H new ATOM 0 HA ALA A 10 0.048 -8.479 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.962 -8.605 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.317 -9.040 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.782 -7.439 -0.871 1.00 0.00 H new ATOM 142 N CYS A 11 -0.802 -5.391 -1.300 1.00 0.00 N ATOM 143 CA CYS A 11 -0.450 -4.249 -2.139 1.00 0.00 C ATOM 144 C CYS A 11 1.030 -3.931 -1.994 1.00 0.00 C ATOM 145 O CYS A 11 1.733 -3.744 -2.984 1.00 0.00 O ATOM 146 CB CYS A 11 -1.291 -3.031 -1.755 1.00 0.00 C ATOM 147 SG CYS A 11 -1.029 -1.560 -2.800 1.00 0.00 S ATOM 0 H CYS A 11 -1.519 -5.193 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.656 -4.501 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.345 -3.307 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.072 -2.768 -0.720 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.792 -0.592 -2.386 1.00 0.00 H new ATOM 152 N ARG A 12 1.492 -3.892 -0.749 1.00 0.00 N ATOM 153 CA ARG A 12 2.894 -3.615 -0.448 1.00 0.00 C ATOM 154 C ARG A 12 3.798 -4.657 -1.114 1.00 0.00 C ATOM 155 O ARG A 12 4.826 -4.313 -1.689 1.00 0.00 O ATOM 156 CB ARG A 12 3.108 -3.610 1.077 1.00 0.00 C ATOM 157 CG ARG A 12 4.390 -2.924 1.551 1.00 0.00 C ATOM 158 CD ARG A 12 5.641 -3.665 1.103 1.00 0.00 C ATOM 159 NE ARG A 12 6.870 -3.078 1.635 1.00 0.00 N ATOM 160 CZ ARG A 12 8.089 -3.391 1.191 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.230 -4.180 0.127 1.00 0.00 N ATOM 162 NH2 ARG A 12 9.166 -2.890 1.790 1.00 0.00 N ATOM 0 H ARG A 12 0.912 -4.050 0.075 1.00 0.00 H new ATOM 0 HA ARG A 12 3.155 -2.634 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.256 -3.117 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.114 -4.641 1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.417 -1.904 1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.381 -2.855 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.574 -4.706 1.420 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.686 -3.666 0.014 1.00 0.00 H new ATOM 0 HE ARG A 12 6.791 -2.392 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.406 -4.546 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.162 -4.418 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.061 -2.266 2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.097 -3.130 1.450 1.00 0.00 H new ATOM 176 N VAL A 13 3.417 -5.926 -1.023 1.00 0.00 N ATOM 177 CA VAL A 13 4.210 -7.000 -1.616 1.00 0.00 C ATOM 178 C VAL A 13 4.229 -6.893 -3.139 1.00 0.00 C ATOM 179 O VAL A 13 5.287 -6.995 -3.761 1.00 0.00 O ATOM 180 CB VAL A 13 3.685 -8.395 -1.202 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.424 -9.501 -1.943 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.820 -8.590 0.302 1.00 0.00 C ATOM 0 H VAL A 13 2.570 -6.237 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 13 5.226 -6.887 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 13 2.630 -8.450 -1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.034 -10.470 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.280 -9.379 -3.017 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.488 -9.446 -1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.446 -9.576 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.869 -8.508 0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.242 -7.826 0.821 1.00 0.00 H new ATOM 192 N ASN A 14 3.059 -6.684 -3.725 1.00 0.00 N ATOM 193 CA ASN A 14 2.927 -6.563 -5.174 1.00 0.00 C ATOM 194 C ASN A 14 3.655 -5.336 -5.690 1.00 0.00 C ATOM 195 O ASN A 14 4.460 -5.422 -6.615 1.00 0.00 O ATOM 196 CB ASN A 14 1.456 -6.470 -5.569 1.00 0.00 C ATOM 197 CG ASN A 14 0.681 -7.759 -5.337 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.533 -7.801 -5.517 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.374 -8.821 -4.948 1.00 0.00 N ATOM 0 H ASN A 14 2.179 -6.594 -3.216 1.00 0.00 H new ATOM 0 HA ASN A 14 3.372 -7.453 -5.619 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.986 -5.666 -5.002 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.388 -6.199 -6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.899 -9.709 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.382 -8.749 -4.808 1.00 0.00 H new ATOM 206 N ASN A 15 3.371 -4.195 -5.083 1.00 0.00 N ATOM 207 CA ASN A 15 4.000 -2.943 -5.476 1.00 0.00 C ATOM 208 C ASN A 15 4.729 -2.312 -4.290 1.00 0.00 C ATOM 209 O ASN A 15 4.107 -1.740 -3.394 1.00 0.00 O ATOM 210 CB ASN A 15 2.957 -1.965 -6.025 1.00 0.00 C ATOM 211 CG ASN A 15 2.267 -2.474 -7.276 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.895 -2.673 -8.313 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.962 -2.687 -7.186 1.00 0.00 N ATOM 0 H ASN A 15 2.707 -4.109 -4.314 1.00 0.00 H new ATOM 0 HA ASN A 15 4.725 -3.161 -6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.208 -1.772 -5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.440 -1.013 -6.245 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.444 -3.028 -7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.476 -2.510 -6.307 1.00 0.00 H new