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= 0.566 K(o=0.57,f=-9.7!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.205 X(o=0.21,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.682 -1.983 2.909 1.00 0.00 N ATOM 105 CA ASN A 8 -2.833 -3.291 2.264 1.00 0.00 C ATOM 106 C ASN A 8 -1.510 -4.052 2.190 1.00 0.00 C ATOM 107 O ASN A 8 -0.550 -3.596 1.568 1.00 0.00 O ATOM 108 CB ASN A 8 -3.384 -3.121 0.846 1.00 0.00 C ATOM 109 CG ASN A 8 -3.938 -4.413 0.274 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.228 -5.412 0.156 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.203 -4.398 -0.099 1.00 0.00 N ATOM 0 HA ASN A 8 -3.528 -3.868 2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.170 -2.366 0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.592 -2.750 0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.626 -5.234 -0.502 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.758 -3.550 0.015 1.00 0.00 H new ATOM 118 N PRO A 9 -1.451 -5.239 2.811 1.00 0.00 N ATOM 119 CA PRO A 9 -0.252 -6.078 2.804 1.00 0.00 C ATOM 120 C PRO A 9 0.020 -6.662 1.420 1.00 0.00 C ATOM 121 O PRO A 9 1.159 -6.677 0.954 1.00 0.00 O ATOM 122 CB PRO A 9 -0.577 -7.200 3.803 1.00 0.00 C ATOM 123 CG PRO A 9 -1.816 -6.764 4.514 1.00 0.00 C ATOM 124 CD PRO A 9 -2.546 -5.864 3.562 1.00 0.00 C ATOM 0 HA PRO A 9 0.642 -5.513 3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.734 -8.148 3.289 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.244 -7.350 4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.430 -7.622 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.571 -6.239 5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.218 -6.423 2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.152 -5.125 4.086 1.00 0.00 H new ATOM 132 N ALA A 10 -1.039 -7.134 0.767 1.00 0.00 N ATOM 133 CA ALA A 10 -0.929 -7.718 -0.564 1.00 0.00 C ATOM 134 C ALA A 10 -0.435 -6.688 -1.572 1.00 0.00 C ATOM 135 O ALA A 10 0.460 -6.971 -2.367 1.00 0.00 O ATOM 136 CB ALA A 10 -2.267 -8.296 -1.003 1.00 0.00 C ATOM 0 H ALA A 10 -1.988 -7.122 1.142 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.199 -8.526 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.168 -8.728 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.577 -9.070 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.016 -7.504 -1.024 1.00 0.00 H new ATOM 142 N CYS A 11 -1.010 -5.492 -1.529 1.00 0.00 N ATOM 143 CA CYS A 11 -0.606 -4.425 -2.436 1.00 0.00 C ATOM 144 C CYS A 11 0.847 -4.059 -2.168 1.00 0.00 C ATOM 145 O CYS A 11 1.628 -3.870 -3.094 1.00 0.00 O ATOM 146 CB CYS A 11 -1.504 -3.194 -2.277 1.00 0.00 C ATOM 147 SG CYS A 11 -1.279 -1.936 -3.582 1.00 0.00 S ATOM 0 H CYS A 11 -1.754 -5.238 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.710 -4.780 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.546 -3.515 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.307 -2.736 -1.308 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.081 -0.936 -3.364 1.00 0.00 H new ATOM 152 N ARG A 12 1.190 -3.987 -0.884 1.00 0.00 N ATOM 153 CA ARG A 12 2.548 -3.665 -0.445 1.00 0.00 C ATOM 154 C ARG A 12 3.571 -4.634 -1.037 1.00 0.00 C ATOM 155 O ARG A 12 4.633 -4.220 -1.492 1.00 0.00 O ATOM 156 CB ARG A 12 2.618 -3.733 1.080 1.00 0.00 C ATOM 157 CG ARG A 12 3.923 -3.227 1.670 1.00 0.00 C ATOM 158 CD ARG A 12 4.068 -3.636 3.131 1.00 0.00 C ATOM 159 NE ARG A 12 2.828 -3.451 3.896 1.00 0.00 N ATOM 160 CZ ARG A 12 2.255 -2.268 4.137 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.846 -1.142 3.756 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.095 -2.211 4.777 1.00 0.00 N ATOM 0 H ARG A 12 0.536 -4.150 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 12 2.786 -2.660 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.795 -3.151 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.468 -4.766 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.761 -3.621 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.964 -2.141 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.370 -4.682 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.865 -3.051 3.591 1.00 0.00 H new ATOM 0 HE ARG A 12 2.372 -4.284 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.745 -1.175 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.401 -0.244 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.640 -3.070 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.658 -1.308 4.961 1.00 0.00 H new ATOM 176 N VAL A 13 3.253 -5.924 -1.007 1.00 0.00 N ATOM 177 CA VAL A 13 4.157 -6.946 -1.528 1.00 0.00 C ATOM 178 C VAL A 13 4.303 -6.841 -3.045 1.00 0.00 C ATOM 179 O VAL A 13 5.417 -6.845 -3.571 1.00 0.00 O ATOM 180 CB VAL A 13 3.680 -8.370 -1.156 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.588 -9.428 -1.769 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.621 -8.535 0.354 1.00 0.00 C ATOM 0 H VAL A 13 2.378 -6.287 -0.628 1.00 0.00 H new ATOM 0 HA VAL A 13 5.128 -6.769 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 13 2.677 -8.506 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.230 -10.420 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.580 -9.330 -2.855 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.605 -9.293 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.284 -9.543 0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.612 -8.373 0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.925 -7.808 0.772 1.00 0.00 H new ATOM 192 N ASN A 14 3.175 -6.750 -3.737 1.00 0.00 N ATOM 193 CA ASN A 14 3.166 -6.650 -5.194 1.00 0.00 C ATOM 194 C ASN A 14 3.814 -5.361 -5.667 1.00 0.00 C ATOM 195 O ASN A 14 4.672 -5.371 -6.548 1.00 0.00 O ATOM 196 CB ASN A 14 1.738 -6.718 -5.721 1.00 0.00 C ATOM 197 CG ASN A 14 1.156 -8.118 -5.664 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.621 -9.025 -6.349 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.140 -8.309 -4.838 1.00 0.00 N ATOM 0 H ASN A 14 2.248 -6.743 -3.311 1.00 0.00 H new ATOM 0 HA ASN A 14 3.742 -7.490 -5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.109 -6.044 -5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.719 -6.363 -6.751 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.283 -9.233 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.220 -7.532 -4.284 1.00 0.00 H new ATOM 206 N ASN A 15 3.408 -4.252 -5.069 1.00 0.00 N ATOM 207 CA ASN A 15 3.960 -2.951 -5.421 1.00 0.00 C ATOM 208 C ASN A 15 4.576 -2.288 -4.190 1.00 0.00 C ATOM 209 O ASN A 15 3.869 -1.747 -3.339 1.00 0.00 O ATOM 210 CB ASN A 15 2.878 -2.047 -6.019 1.00 0.00 C ATOM 211 CG ASN A 15 2.261 -2.611 -7.284 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.940 -2.816 -8.287 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.959 -2.858 -7.246 1.00 0.00 N ATOM 0 H ASN A 15 2.698 -4.226 -4.337 1.00 0.00 H new ATOM 0 HA ASN A 15 4.738 -3.100 -6.170 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.094 -1.891 -5.278 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.309 -1.070 -6.237 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.487 -3.232 -8.069 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.430 -2.674 -6.394 1.00 0.00 H new