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 Set 1.1: A 11 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.486 K(o=0.49,f=-9.4!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.38) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.674 -2.021 2.815 1.00 0.00 N ATOM 105 CA ASN A 8 -2.865 -3.362 2.259 1.00 0.00 C ATOM 106 C ASN A 8 -1.534 -4.102 2.169 1.00 0.00 C ATOM 107 O ASN A 8 -0.641 -3.696 1.425 1.00 0.00 O ATOM 108 CB ASN A 8 -3.494 -3.281 0.863 1.00 0.00 C ATOM 109 CG ASN A 8 -3.956 -4.633 0.338 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.187 -5.590 0.276 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.207 -4.713 -0.075 1.00 0.00 N ATOM 0 HA ASN A 8 -3.534 -3.908 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.344 -2.600 0.893 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.769 -2.856 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.562 -5.588 -0.460 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.819 -3.899 -0.009 1.00 0.00 H new ATOM 118 N PRO A 9 -1.386 -5.199 2.924 1.00 0.00 N ATOM 119 CA PRO A 9 -0.156 -5.995 2.929 1.00 0.00 C ATOM 120 C PRO A 9 0.175 -6.554 1.550 1.00 0.00 C ATOM 121 O PRO A 9 1.309 -6.458 1.088 1.00 0.00 O ATOM 122 CB PRO A 9 -0.463 -7.136 3.909 1.00 0.00 C ATOM 123 CG PRO A 9 -1.594 -6.636 4.740 1.00 0.00 C ATOM 124 CD PRO A 9 -2.400 -5.749 3.837 1.00 0.00 C ATOM 0 HA PRO A 9 0.711 -5.398 3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.736 -8.049 3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.405 -7.372 4.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.197 -7.462 5.118 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.229 -6.085 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.166 -6.309 3.300 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.911 -4.963 4.394 1.00 0.00 H new ATOM 132 N ALA A 10 -0.827 -7.130 0.895 1.00 0.00 N ATOM 133 CA ALA A 10 -0.646 -7.702 -0.432 1.00 0.00 C ATOM 134 C ALA A 10 -0.273 -6.630 -1.449 1.00 0.00 C ATOM 135 O ALA A 10 0.650 -6.810 -2.236 1.00 0.00 O ATOM 136 CB ALA A 10 -1.903 -8.436 -0.870 1.00 0.00 C ATOM 0 H ALA A 10 -1.775 -7.213 1.263 1.00 0.00 H new ATOM 0 HA ALA A 10 0.176 -8.416 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.751 -8.857 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.120 -9.238 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.741 -7.739 -0.896 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.512 -1.423 1.00 0.00 N ATOM 143 CA CYS A 11 -0.718 -4.417 -2.349 1.00 0.00 C ATOM 144 C CYS A 11 0.696 -3.890 -2.135 1.00 0.00 C ATOM 145 O CYS A 11 1.420 -3.630 -3.091 1.00 0.00 O ATOM 146 CB CYS A 11 -1.740 -3.293 -2.171 1.00 0.00 C ATOM 147 SG CYS A 11 -1.932 -2.216 -3.633 1.00 0.00 S ATOM 0 H CYS A 11 -1.756 -5.339 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.803 -4.795 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.708 -3.732 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.445 -2.681 -1.319 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.819 -1.299 -3.383 1.00 0.00 H new ATOM 152 N ARG A 12 1.080 -3.756 -0.869 1.00 0.00 N ATOM 153 CA ARG A 12 2.412 -3.277 -0.499 1.00 0.00 C ATOM 154 C ARG A 12 3.493 -4.254 -0.971 1.00 0.00 C ATOM 155 O ARG A 12 4.570 -3.838 -1.393 1.00 0.00 O ATOM 156 CB ARG A 12 2.485 -3.096 1.019 1.00 0.00 C ATOM 157 CG ARG A 12 3.563 -2.132 1.485 1.00 0.00 C ATOM 158 CD ARG A 12 3.614 -2.057 3.004 1.00 0.00 C ATOM 159 NE ARG A 12 4.514 -1.003 3.483 1.00 0.00 N ATOM 160 CZ ARG A 12 4.184 0.291 3.558 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.944 0.685 3.286 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.089 1.188 3.941 1.00 0.00 N ATOM 0 H ARG A 12 0.481 -3.975 -0.073 1.00 0.00 H new ATOM 0 HA ARG A 12 2.590 -2.318 -0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.518 -2.742 1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.660 -4.068 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.532 -2.452 1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.370 -1.141 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.611 -1.877 3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.941 -3.018 3.402 1.00 0.00 H new ATOM 0 HE ARG A 12 5.452 -1.274 3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.238 -0.001 3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.698 1.673 3.345 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.035 0.889 4.178 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.837 2.175 3.998 1.00 0.00 H new ATOM 176 N VAL A 13 3.201 -5.550 -0.898 1.00 0.00 N ATOM 177 CA VAL A 13 4.151 -6.573 -1.329 1.00 0.00 C ATOM 178 C VAL A 13 4.261 -6.602 -2.854 1.00 0.00 C ATOM 179 O VAL A 13 5.362 -6.629 -3.405 1.00 0.00 O ATOM 180 CB VAL A 13 3.764 -7.977 -0.804 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.604 -9.065 -1.462 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.923 -8.039 0.707 1.00 0.00 C ATOM 0 H VAL A 13 2.317 -5.916 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 13 5.120 -6.309 -0.904 1.00 0.00 H new ATOM 0 HB VAL A 13 2.719 -8.153 -1.061 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.308 -10.039 -1.072 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.448 -9.043 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.658 -8.892 -1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.647 -9.032 1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.960 -7.834 0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.276 -7.295 1.172 1.00 0.00 H new ATOM 192 N ASN A 14 3.117 -6.584 -3.525 1.00 0.00 N ATOM 193 CA ASN A 14 3.076 -6.599 -4.985 1.00 0.00 C ATOM 194 C ASN A 14 3.664 -5.320 -5.549 1.00 0.00 C ATOM 195 O ASN A 14 4.466 -5.350 -6.482 1.00 0.00 O ATOM 196 CB ASN A 14 1.647 -6.754 -5.488 1.00 0.00 C ATOM 197 CG ASN A 14 1.125 -8.174 -5.370 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.048 -8.739 -4.283 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.760 -8.763 -6.500 1.00 0.00 N ATOM 0 H ASN A 14 2.199 -6.559 -3.080 1.00 0.00 H new ATOM 0 HA ASN A 14 3.668 -7.450 -5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.995 -6.086 -4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.599 -6.441 -6.531 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.401 -9.718 -6.485 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.838 -8.262 -7.385 1.00 0.00 H new ATOM 206 N ASN A 15 3.270 -4.197 -4.966 1.00 0.00 N ATOM 207 CA ASN A 15 3.765 -2.895 -5.393 1.00 0.00 C ATOM 208 C ASN A 15 4.464 -2.195 -4.232 1.00 0.00 C ATOM 209 O ASN A 15 3.821 -1.551 -3.400 1.00 0.00 O ATOM 210 CB ASN A 15 2.619 -2.017 -5.909 1.00 0.00 C ATOM 211 CG ASN A 15 1.828 -2.663 -7.030 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.357 -2.946 -8.102 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.547 -2.898 -6.787 1.00 0.00 N ATOM 0 H ASN A 15 2.606 -4.161 -4.193 1.00 0.00 H new ATOM 0 HA ASN A 15 4.476 -3.051 -6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.945 -1.788 -5.083 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.026 -1.069 -6.260 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.037 -3.329 -7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.145 -2.648 -5.883 1.00 0.00 H new