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= 0.159 K(o=0.16,f=-7.6!) USER MOD Single : A 14 ASN : amide:sc= 0.1 X(o=0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.090 -1.913 3.163 1.00 0.00 N ATOM 105 CA ASN A 8 -2.406 -3.231 2.637 1.00 0.00 C ATOM 106 C ASN A 8 -1.135 -4.031 2.410 1.00 0.00 C ATOM 107 O ASN A 8 -0.288 -3.644 1.607 1.00 0.00 O ATOM 108 CB ASN A 8 -3.159 -3.100 1.315 1.00 0.00 C ATOM 109 CG ASN A 8 -3.840 -4.384 0.884 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.191 -5.406 0.668 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.155 -4.331 0.743 1.00 0.00 N ATOM 0 HA ASN A 8 -3.031 -3.749 3.364 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.908 -2.313 1.407 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.462 -2.787 0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.670 -5.159 0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.654 -3.462 0.933 1.00 0.00 H new ATOM 118 N PRO A 9 -0.986 -5.161 3.111 1.00 0.00 N ATOM 119 CA PRO A 9 0.191 -6.019 2.976 1.00 0.00 C ATOM 120 C PRO A 9 0.313 -6.597 1.569 1.00 0.00 C ATOM 121 O PRO A 9 1.393 -6.606 0.984 1.00 0.00 O ATOM 122 CB PRO A 9 -0.051 -7.141 3.996 1.00 0.00 C ATOM 123 CG PRO A 9 -1.108 -6.622 4.911 1.00 0.00 C ATOM 124 CD PRO A 9 -1.949 -5.692 4.087 1.00 0.00 C ATOM 0 HA PRO A 9 1.117 -5.470 3.150 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.374 -8.058 3.503 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.861 -7.378 4.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.709 -7.437 5.315 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.667 -6.100 5.760 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.772 -6.215 3.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.389 -4.900 4.693 1.00 0.00 H new ATOM 132 N ALA A 10 -0.807 -7.071 1.033 1.00 0.00 N ATOM 133 CA ALA A 10 -0.837 -7.652 -0.303 1.00 0.00 C ATOM 134 C ALA A 10 -0.438 -6.631 -1.362 1.00 0.00 C ATOM 135 O ALA A 10 0.374 -6.924 -2.239 1.00 0.00 O ATOM 136 CB ALA A 10 -2.215 -8.223 -0.603 1.00 0.00 C ATOM 0 H ALA A 10 -1.710 -7.064 1.507 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.109 -8.462 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.220 -8.653 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.455 -8.997 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.959 -7.428 -0.545 1.00 0.00 H new ATOM 142 N CYS A 11 -1.004 -5.432 -1.282 1.00 0.00 N ATOM 143 CA CYS A 11 -0.685 -4.386 -2.247 1.00 0.00 C ATOM 144 C CYS A 11 0.772 -3.966 -2.097 1.00 0.00 C ATOM 145 O CYS A 11 1.461 -3.743 -3.085 1.00 0.00 O ATOM 146 CB CYS A 11 -1.607 -3.174 -2.082 1.00 0.00 C ATOM 147 SG CYS A 11 -1.748 -2.142 -3.584 1.00 0.00 S ATOM 0 H CYS A 11 -1.679 -5.162 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.841 -4.789 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.600 -3.521 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.238 -2.557 -1.263 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.548 -1.144 -3.351 1.00 0.00 H new ATOM 152 N ARG A 12 1.226 -3.876 -0.851 1.00 0.00 N ATOM 153 CA ARG A 12 2.603 -3.491 -0.545 1.00 0.00 C ATOM 154 C ARG A 12 3.600 -4.486 -1.142 1.00 0.00 C ATOM 155 O ARG A 12 4.654 -4.093 -1.634 1.00 0.00 O ATOM 156 CB ARG A 12 2.788 -3.409 0.971 1.00 0.00 C ATOM 157 CG ARG A 12 3.902 -2.476 1.409 1.00 0.00 C ATOM 158 CD ARG A 12 4.032 -2.453 2.925 1.00 0.00 C ATOM 159 NE ARG A 12 4.895 -1.365 3.391 1.00 0.00 N ATOM 160 CZ ARG A 12 4.534 -0.077 3.415 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.297 0.283 3.080 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.405 0.849 3.804 1.00 0.00 N ATOM 0 H ARG A 12 0.655 -4.066 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 12 2.795 -2.515 -0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.853 -3.079 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.993 -4.408 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.845 -2.796 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.703 -1.469 1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.043 -2.346 3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.435 -3.406 3.268 1.00 0.00 H new ATOM 0 HE ARG A 12 5.831 -1.605 3.718 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.617 -0.425 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.029 1.267 3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.347 0.577 4.084 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.131 1.831 3.823 1.00 0.00 H new ATOM 176 N VAL A 13 3.264 -5.772 -1.094 1.00 0.00 N ATOM 177 CA VAL A 13 4.141 -6.806 -1.640 1.00 0.00 C ATOM 178 C VAL A 13 4.187 -6.732 -3.166 1.00 0.00 C ATOM 179 O VAL A 13 5.261 -6.763 -3.766 1.00 0.00 O ATOM 180 CB VAL A 13 3.701 -8.223 -1.201 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.518 -9.296 -1.911 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.831 -8.378 0.307 1.00 0.00 C ATOM 0 H VAL A 13 2.397 -6.122 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 13 5.138 -6.619 -1.242 1.00 0.00 H new ATOM 0 HB VAL A 13 2.655 -8.350 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.187 -10.282 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.379 -9.206 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.573 -9.169 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.517 -9.380 0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.869 -8.223 0.601 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.200 -7.642 0.804 1.00 0.00 H new ATOM 192 N ASN A 14 3.015 -6.625 -3.782 1.00 0.00 N ATOM 193 CA ASN A 14 2.913 -6.539 -5.238 1.00 0.00 C ATOM 194 C ASN A 14 3.514 -5.241 -5.747 1.00 0.00 C ATOM 195 O ASN A 14 4.290 -5.234 -6.701 1.00 0.00 O ATOM 196 CB ASN A 14 1.456 -6.625 -5.678 1.00 0.00 C ATOM 197 CG ASN A 14 0.890 -8.029 -5.574 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.347 -8.946 -6.249 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.108 -8.208 -4.723 1.00 0.00 N ATOM 0 H ASN A 14 2.119 -6.596 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 14 3.468 -7.377 -5.659 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.857 -5.951 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.372 -6.280 -6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.524 -9.133 -4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.461 -7.421 -4.179 1.00 0.00 H new ATOM 206 N ASN A 15 3.162 -4.146 -5.090 1.00 0.00 N ATOM 207 CA ASN A 15 3.677 -2.831 -5.455 1.00 0.00 C ATOM 208 C ASN A 15 4.451 -2.232 -4.283 1.00 0.00 C ATOM 209 O ASN A 15 3.860 -1.693 -3.343 1.00 0.00 O ATOM 210 CB ASN A 15 2.536 -1.888 -5.854 1.00 0.00 C ATOM 211 CG ASN A 15 1.662 -2.440 -6.963 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.126 -2.697 -8.072 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.380 -2.616 -6.671 1.00 0.00 N ATOM 0 H ASN A 15 2.519 -4.140 -4.298 1.00 0.00 H new ATOM 0 HA ASN A 15 4.343 -2.950 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.917 -1.687 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.957 -0.934 -6.173 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.259 -2.977 -7.379 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.034 -2.391 -5.738 1.00 0.00 H new