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= 0.499 K(o=0.5,f=-10!) USER MOD Single : A 14 ASN : amide:sc= 0.136 X(o=0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.843 -2.084 2.898 1.00 0.00 N ATOM 105 CA ASN A 8 -2.951 -3.404 2.278 1.00 0.00 C ATOM 106 C ASN A 8 -1.593 -4.095 2.192 1.00 0.00 C ATOM 107 O ASN A 8 -0.682 -3.619 1.513 1.00 0.00 O ATOM 108 CB ASN A 8 -3.538 -3.285 0.870 1.00 0.00 C ATOM 109 CG ASN A 8 -3.999 -4.618 0.310 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.209 -5.544 0.136 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.282 -4.724 0.016 1.00 0.00 N ATOM 0 HA ASN A 8 -3.610 -4.004 2.906 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.380 -2.594 0.890 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.789 -2.856 0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.647 -5.595 -0.369 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.908 -3.935 0.174 1.00 0.00 H new ATOM 118 N PRO A 9 -1.445 -5.243 2.870 1.00 0.00 N ATOM 119 CA PRO A 9 -0.199 -6.004 2.858 1.00 0.00 C ATOM 120 C PRO A 9 0.104 -6.581 1.477 1.00 0.00 C ATOM 121 O PRO A 9 1.239 -6.533 1.010 1.00 0.00 O ATOM 122 CB PRO A 9 -0.445 -7.126 3.872 1.00 0.00 C ATOM 123 CG PRO A 9 -1.929 -7.256 3.957 1.00 0.00 C ATOM 124 CD PRO A 9 -2.485 -5.884 3.695 1.00 0.00 C ATOM 0 HA PRO A 9 0.662 -5.382 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.014 -8.059 3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.015 -6.881 4.843 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.300 -7.973 3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.233 -7.618 4.939 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.440 -5.931 3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.656 -5.337 4.622 1.00 0.00 H new ATOM 132 N ALA A 10 -0.926 -7.114 0.826 1.00 0.00 N ATOM 133 CA ALA A 10 -0.779 -7.698 -0.501 1.00 0.00 C ATOM 134 C ALA A 10 -0.347 -6.648 -1.518 1.00 0.00 C ATOM 135 O ALA A 10 0.556 -6.888 -2.317 1.00 0.00 O ATOM 136 CB ALA A 10 -2.078 -8.360 -0.938 1.00 0.00 C ATOM 0 H ALA A 10 -1.875 -7.153 1.199 1.00 0.00 H new ATOM 0 HA ALA A 10 0.000 -8.458 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.951 -8.791 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.341 -9.148 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.874 -7.616 -0.965 1.00 0.00 H new ATOM 142 N CYS A 11 -0.986 -5.483 -1.482 1.00 0.00 N ATOM 143 CA CYS A 11 -0.647 -4.406 -2.405 1.00 0.00 C ATOM 144 C CYS A 11 0.787 -3.957 -2.158 1.00 0.00 C ATOM 145 O CYS A 11 1.555 -3.773 -3.094 1.00 0.00 O ATOM 146 CB CYS A 11 -1.608 -3.223 -2.253 1.00 0.00 C ATOM 147 SG CYS A 11 -1.507 -2.008 -3.612 1.00 0.00 S ATOM 0 H CYS A 11 -1.737 -5.261 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.740 -4.781 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.628 -3.602 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.400 -2.717 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.356 -1.047 -3.398 1.00 0.00 H new ATOM 152 N ARG A 12 1.129 -3.807 -0.883 1.00 0.00 N ATOM 153 CA ARG A 12 2.474 -3.398 -0.471 1.00 0.00 C ATOM 154 C ARG A 12 3.537 -4.375 -0.980 1.00 0.00 C ATOM 155 O ARG A 12 4.611 -3.960 -1.409 1.00 0.00 O ATOM 156 CB ARG A 12 2.526 -3.318 1.056 1.00 0.00 C ATOM 157 CG ARG A 12 3.800 -2.710 1.612 1.00 0.00 C ATOM 158 CD ARG A 12 3.851 -2.840 3.127 1.00 0.00 C ATOM 159 NE ARG A 12 2.673 -2.258 3.776 1.00 0.00 N ATOM 160 CZ ARG A 12 2.422 -2.336 5.084 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.263 -2.976 5.891 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.327 -1.774 5.581 1.00 0.00 N ATOM 0 H ARG A 12 0.487 -3.964 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 12 2.688 -2.421 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.676 -2.732 1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.410 -4.322 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.666 -3.205 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.858 -1.658 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.928 -3.893 3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.749 -2.349 3.501 1.00 0.00 H new ATOM 0 HE ARG A 12 2.002 -1.761 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.104 -3.410 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.067 -3.033 6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.680 -1.284 4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.133 -1.832 6.581 1.00 0.00 H new ATOM 176 N VAL A 13 3.238 -5.671 -0.923 1.00 0.00 N ATOM 177 CA VAL A 13 4.181 -6.691 -1.378 1.00 0.00 C ATOM 178 C VAL A 13 4.318 -6.683 -2.901 1.00 0.00 C ATOM 179 O VAL A 13 5.428 -6.694 -3.432 1.00 0.00 O ATOM 180 CB VAL A 13 3.769 -8.104 -0.903 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.672 -9.171 -1.506 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.801 -8.187 0.616 1.00 0.00 C ATOM 0 H VAL A 13 2.355 -6.039 -0.568 1.00 0.00 H new ATOM 0 HA VAL A 13 5.146 -6.444 -0.935 1.00 0.00 H new ATOM 0 HB VAL A 13 2.750 -8.287 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.359 -10.154 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.602 -9.135 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.703 -8.989 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.508 -9.188 0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.810 -7.975 0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.108 -7.457 1.035 1.00 0.00 H new ATOM 192 N ASN A 14 3.186 -6.660 -3.594 1.00 0.00 N ATOM 193 CA ASN A 14 3.178 -6.651 -5.056 1.00 0.00 C ATOM 194 C ASN A 14 3.755 -5.355 -5.597 1.00 0.00 C ATOM 195 O ASN A 14 4.575 -5.362 -6.513 1.00 0.00 O ATOM 196 CB ASN A 14 1.759 -6.827 -5.584 1.00 0.00 C ATOM 197 CG ASN A 14 1.251 -8.250 -5.444 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.790 -9.176 -6.044 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.211 -8.437 -4.649 1.00 0.00 N ATOM 0 H ASN A 14 2.259 -6.647 -3.168 1.00 0.00 H new ATOM 0 HA ASN A 14 3.797 -7.482 -5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.091 -6.153 -5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.729 -6.537 -6.634 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.169 -9.375 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.211 -7.644 -4.166 1.00 0.00 H new ATOM 206 N ASN A 15 3.333 -4.245 -5.012 1.00 0.00 N ATOM 207 CA ASN A 15 3.816 -2.931 -5.418 1.00 0.00 C ATOM 208 C ASN A 15 4.507 -2.243 -4.243 1.00 0.00 C ATOM 209 O ASN A 15 3.853 -1.637 -3.390 1.00 0.00 O ATOM 210 CB ASN A 15 2.661 -2.058 -5.923 1.00 0.00 C ATOM 211 CG ASN A 15 1.877 -2.697 -7.052 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.412 -2.972 -8.124 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.594 -2.932 -6.817 1.00 0.00 N ATOM 0 H ASN A 15 2.654 -4.226 -4.251 1.00 0.00 H new ATOM 0 HA ASN A 15 4.530 -3.065 -6.230 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.985 -1.847 -5.094 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.059 -1.101 -6.262 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.012 -3.356 -7.540 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.188 -2.689 -5.913 1.00 0.00 H new