USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 12 ASN : amide:sc= -0.088 X(o=0.86,f=0.53) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.947 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 18.007 -13.944 -4.426 1.00 0.00 N ATOM 110 CA ILE A 8 17.917 -15.433 -4.443 1.00 0.00 C ATOM 111 C ILE A 8 17.317 -16.012 -3.188 1.00 0.00 C ATOM 112 O ILE A 8 17.695 -15.649 -2.089 1.00 0.00 O ATOM 113 CB ILE A 8 19.327 -16.077 -4.635 1.00 0.00 C ATOM 114 CG1 ILE A 8 19.707 -15.880 -6.119 1.00 0.00 C ATOM 115 CG2 ILE A 8 19.384 -17.545 -4.271 1.00 0.00 C ATOM 116 CD1 ILE A 8 19.133 -16.940 -7.033 1.00 0.00 C ATOM 0 HA ILE A 8 17.261 -15.667 -5.281 1.00 0.00 H new ATOM 0 HB ILE A 8 20.029 -15.590 -3.958 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.360 -14.901 -6.448 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.793 -15.881 -6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 8 20.395 -17.921 -4.431 1.00 0.00 H new ATOM 0 HG22 ILE A 8 19.112 -17.671 -3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.687 -18.102 -4.897 1.00 0.00 H new ATOM 0 HD11 ILE A 8 19.439 -16.740 -8.060 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.500 -17.920 -6.729 1.00 0.00 H new ATOM 0 HD13 ILE A 8 18.045 -16.925 -6.970 1.00 0.00 H new ATOM 128 N ILE A 9 16.395 -16.905 -3.373 1.00 0.00 N ATOM 129 CA ILE A 9 15.790 -17.532 -2.192 1.00 0.00 C ATOM 130 C ILE A 9 16.634 -18.777 -2.175 1.00 0.00 C ATOM 131 O ILE A 9 16.963 -19.390 -3.176 1.00 0.00 O ATOM 132 CB ILE A 9 14.313 -17.872 -2.442 1.00 0.00 C ATOM 133 CG1 ILE A 9 13.445 -16.671 -2.027 1.00 0.00 C ATOM 134 CG2 ILE A 9 13.881 -19.158 -1.774 1.00 0.00 C ATOM 135 CD1 ILE A 9 13.054 -16.774 -0.570 1.00 0.00 C ATOM 0 H ILE A 9 16.043 -17.220 -4.277 1.00 0.00 H new ATOM 0 HA ILE A 9 15.779 -16.938 -1.278 1.00 0.00 H new ATOM 0 HB ILE A 9 14.177 -18.056 -3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.992 -15.744 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.550 -16.631 -2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.828 -19.343 -1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 9 14.480 -19.985 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.023 -19.074 -0.697 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.441 -15.915 -0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.487 -17.691 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.952 -16.790 0.047 1.00 0.00 H new ATOM 147 N TYR A 10 16.932 -19.096 -0.972 1.00 0.00 N ATOM 148 CA TYR A 10 17.752 -20.265 -0.686 1.00 0.00 C ATOM 149 C TYR A 10 16.825 -21.120 0.124 1.00 0.00 C ATOM 150 O TYR A 10 16.670 -20.894 1.311 1.00 0.00 O ATOM 151 CB TYR A 10 18.965 -19.841 0.126 1.00 0.00 C ATOM 152 CG TYR A 10 19.981 -20.926 -0.158 1.00 0.00 C ATOM 153 CD1 TYR A 10 20.677 -20.858 -1.344 1.00 0.00 C ATOM 154 CD2 TYR A 10 20.197 -21.972 0.715 1.00 0.00 C ATOM 155 CE1 TYR A 10 21.582 -21.824 -1.667 1.00 0.00 C ATOM 156 CE2 TYR A 10 21.111 -22.945 0.386 1.00 0.00 C ATOM 157 CZ TYR A 10 21.796 -22.862 -0.803 1.00 0.00 C ATOM 158 OH TYR A 10 22.714 -23.835 -1.129 1.00 0.00 O ATOM 0 H TYR A 10 16.630 -18.576 -0.148 1.00 0.00 H new ATOM 0 HA TYR A 10 18.137 -20.778 -1.567 1.00 0.00 H new ATOM 0 HB2 TYR A 10 19.330 -18.860 -0.180 1.00 0.00 H new ATOM 0 HB3 TYR A 10 18.733 -19.777 1.189 1.00 0.00 H new ATOM 0 HD1 TYR A 10 20.505 -20.035 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 10 19.654 -22.026 1.647 1.00 0.00 H new ATOM 0 HE1 TYR A 10 22.126 -21.770 -2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 10 21.290 -23.771 1.059 1.00 0.00 H new ATOM 0 HH TYR A 10 22.752 -24.502 -0.412 1.00 0.00 H new ATOM 168 N CYS A 11 16.198 -22.073 -0.505 1.00 0.00 N ATOM 169 CA CYS A 11 15.291 -22.922 0.266 1.00 0.00 C ATOM 170 C CYS A 11 15.877 -24.286 0.484 1.00 0.00 C ATOM 171 O CYS A 11 16.362 -24.959 -0.406 1.00 0.00 O ATOM 172 CB CYS A 11 13.998 -23.092 -0.440 1.00 0.00 C ATOM 173 SG CYS A 11 12.860 -21.696 -0.543 1.00 0.00 S ATOM 0 H CYS A 11 16.280 -22.288 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 11 15.136 -22.427 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.220 -23.410 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.467 -23.913 0.042 1.00 0.00 H new ATOM 178 N ASN A 12 15.776 -24.636 1.724 1.00 0.00 N ATOM 179 CA ASN A 12 16.270 -25.929 2.186 1.00 0.00 C ATOM 180 C ASN A 12 14.961 -26.641 2.368 1.00 0.00 C ATOM 181 O ASN A 12 14.505 -26.921 3.463 1.00 0.00 O ATOM 182 CB ASN A 12 17.003 -25.788 3.491 1.00 0.00 C ATOM 183 CG ASN A 12 17.783 -27.078 3.661 1.00 0.00 C ATOM 184 OD1 ASN A 12 18.573 -27.470 2.826 1.00 0.00 O ATOM 185 ND2 ASN A 12 17.623 -27.811 4.710 1.00 0.00 N ATOM 0 H ASN A 12 15.358 -24.056 2.451 1.00 0.00 H new ATOM 0 HA ASN A 12 16.980 -26.426 1.525 1.00 0.00 H new ATOM 0 HB2 ASN A 12 17.670 -24.926 3.475 1.00 0.00 H new ATOM 0 HB3 ASN A 12 16.308 -25.638 4.317 1.00 0.00 H new ATOM 0 HD21 ASN A 12 18.149 -28.679 4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 12 16.970 -27.523 5.439 1.00 0.00 H new ATOM 192 N ARG A 13 14.379 -26.882 1.219 1.00 0.00 N ATOM 193 CA ARG A 13 13.067 -27.589 1.177 1.00 0.00 C ATOM 194 C ARG A 13 13.206 -28.865 2.000 1.00 0.00 C ATOM 195 O ARG A 13 12.268 -29.340 2.604 1.00 0.00 O ATOM 196 CB ARG A 13 12.702 -27.906 -0.283 1.00 0.00 C ATOM 197 CG ARG A 13 12.183 -26.618 -1.001 1.00 0.00 C ATOM 198 CD ARG A 13 10.911 -26.100 -0.261 1.00 0.00 C ATOM 199 NE ARG A 13 10.123 -25.194 -1.153 1.00 0.00 N ATOM 200 CZ ARG A 13 8.910 -25.544 -1.473 1.00 0.00 C ATOM 201 NH1 ARG A 13 8.009 -25.494 -0.536 1.00 0.00 N ATOM 202 NH2 ARG A 13 8.681 -25.924 -2.694 1.00 0.00 N ATOM 0 H ARG A 13 14.758 -26.619 0.309 1.00 0.00 H new ATOM 0 HA ARG A 13 12.270 -26.971 1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 13 13.574 -28.297 -0.807 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.937 -28.682 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.957 -25.850 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.949 -26.836 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.294 -26.943 0.049 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.201 -25.567 0.645 1.00 0.00 H new ATOM 0 HE ARG A 13 10.525 -24.324 -1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.266 -25.190 0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.045 -25.759 -0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.442 -25.943 -3.373 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.741 -26.204 -2.973 1.00 0.00 H new ATOM 216 N ARG A 14 14.416 -29.356 1.967 1.00 0.00 N ATOM 217 CA ARG A 14 14.804 -30.591 2.703 1.00 0.00 C ATOM 218 C ARG A 14 14.225 -30.507 4.122 1.00 0.00 C ATOM 219 O ARG A 14 13.570 -31.416 4.585 1.00 0.00 O ATOM 220 CB ARG A 14 16.329 -30.663 2.743 1.00 0.00 C ATOM 221 CG ARG A 14 16.856 -30.827 1.301 1.00 0.00 C ATOM 222 CD ARG A 14 18.370 -30.647 1.300 1.00 0.00 C ATOM 223 NE ARG A 14 18.982 -31.685 2.187 1.00 0.00 N ATOM 224 CZ ARG A 14 19.857 -32.507 1.695 1.00 0.00 C ATOM 225 NH1 ARG A 14 21.081 -32.089 1.600 1.00 0.00 N ATOM 226 NH2 ARG A 14 19.452 -33.687 1.332 1.00 0.00 N ATOM 0 H ARG A 14 15.179 -28.933 1.439 1.00 0.00 H new ATOM 0 HA ARG A 14 14.418 -31.486 2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.738 -29.759 3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 14 16.651 -31.501 3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 14 16.594 -31.812 0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.390 -30.093 0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.760 -30.740 0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.631 -29.649 1.652 1.00 0.00 H new ATOM 0 HE ARG A 14 18.714 -31.746 3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.323 -31.147 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.801 -32.702 1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.471 -33.944 1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.115 -34.356 0.942 1.00 0.00 H new ATOM 240 N THR A 15 14.487 -29.407 4.775 1.00 0.00 N ATOM 241 CA THR A 15 13.973 -29.217 6.160 1.00 0.00 C ATOM 242 C THR A 15 12.983 -28.048 6.091 1.00 0.00 C ATOM 243 O THR A 15 12.868 -27.279 7.025 1.00 0.00 O ATOM 244 CB THR A 15 15.173 -28.897 7.076 1.00 0.00 C ATOM 245 OG1 THR A 15 15.673 -27.643 6.625 1.00 0.00 O ATOM 246 CG2 THR A 15 16.318 -29.840 6.797 1.00 0.00 C ATOM 0 H THR A 15 15.036 -28.630 4.407 1.00 0.00 H new ATOM 0 HA THR A 15 13.473 -30.099 6.560 1.00 0.00 H new ATOM 0 HB THR A 15 14.857 -28.944 8.118 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.443 -27.382 7.173 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.155 -29.599 7.452 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.997 -30.866 6.980 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.629 -29.737 5.758 1.00 0.00 H new ATOM 254 N GLY A 16 12.326 -27.990 4.963 1.00 0.00 N ATOM 255 CA GLY A 16 11.298 -26.963 4.612 1.00 0.00 C ATOM 256 C GLY A 16 11.559 -25.650 5.294 1.00 0.00 C ATOM 257 O GLY A 16 10.694 -25.088 5.939 1.00 0.00 O ATOM 0 H GLY A 16 12.475 -28.668 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.287 -26.815 3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.310 -27.328 4.893 1.00 0.00 H new ATOM 261 N LYS A 17 12.771 -25.194 5.126 1.00 0.00 N ATOM 262 CA LYS A 17 13.147 -23.911 5.750 1.00 0.00 C ATOM 263 C LYS A 17 13.867 -23.160 4.654 1.00 0.00 C ATOM 264 O LYS A 17 14.856 -23.618 4.114 1.00 0.00 O ATOM 265 CB LYS A 17 14.064 -24.190 6.939 1.00 0.00 C ATOM 266 CG LYS A 17 14.058 -22.984 7.892 1.00 0.00 C ATOM 267 CD LYS A 17 14.811 -23.341 9.208 1.00 0.00 C ATOM 268 CE LYS A 17 14.703 -22.153 10.197 1.00 0.00 C ATOM 269 NZ LYS A 17 15.375 -22.472 11.503 1.00 0.00 N ATOM 0 H LYS A 17 13.505 -25.655 4.588 1.00 0.00 H new ATOM 0 HA LYS A 17 12.301 -23.339 6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.730 -25.084 7.466 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.078 -24.385 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.533 -22.128 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.032 -22.694 8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.384 -24.240 9.653 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.858 -23.558 8.995 1.00 0.00 H new ATOM 0 HE2 LYS A 17 15.160 -21.267 9.757 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.654 -21.917 10.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.287 -21.659 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.922 -23.304 11.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.381 -22.674 11.335 1.00 0.00 H new ATOM 283 N CYS A 18 13.342 -22.020 4.345 1.00 0.00 N ATOM 284 CA CYS A 18 13.920 -21.151 3.297 1.00 0.00 C ATOM 285 C CYS A 18 14.456 -19.895 3.941 1.00 0.00 C ATOM 286 O CYS A 18 14.046 -19.498 5.014 1.00 0.00 O ATOM 287 CB CYS A 18 12.867 -20.706 2.293 1.00 0.00 C ATOM 288 SG CYS A 18 11.949 -21.865 1.252 1.00 0.00 S ATOM 0 H CYS A 18 12.507 -21.641 4.791 1.00 0.00 H new ATOM 0 HA CYS A 18 14.697 -21.724 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 18 12.124 -20.139 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.359 -20.006 1.618 1.00 0.00 H new ATOM 293 N GLN A 19 15.371 -19.317 3.231 1.00 0.00 N ATOM 294 CA GLN A 19 16.052 -18.058 3.639 1.00 0.00 C ATOM 295 C GLN A 19 16.516 -17.418 2.330 1.00 0.00 C ATOM 296 O GLN A 19 16.043 -17.820 1.286 1.00 0.00 O ATOM 297 CB GLN A 19 17.200 -18.438 4.574 1.00 0.00 C ATOM 298 CG GLN A 19 18.171 -19.441 3.926 1.00 0.00 C ATOM 299 CD GLN A 19 18.778 -20.241 5.067 1.00 0.00 C ATOM 300 OE1 GLN A 19 19.325 -19.691 6.000 1.00 0.00 O ATOM 301 NE2 GLN A 19 18.715 -21.542 5.068 1.00 0.00 N ATOM 0 H GLN A 19 15.694 -19.683 2.336 1.00 0.00 H new ATOM 0 HA GLN A 19 15.427 -17.350 4.182 1.00 0.00 H new ATOM 0 HB2 GLN A 19 17.746 -17.539 4.860 1.00 0.00 H new ATOM 0 HB3 GLN A 19 16.793 -18.868 5.489 1.00 0.00 H new ATOM 0 HG2 GLN A 19 17.647 -20.094 3.228 1.00 0.00 H new ATOM 0 HG3 GLN A 19 18.945 -18.923 3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 19 18.261 -22.031 4.297 1.00 0.00 H new ATOM 0 HE22 GLN A 19 19.120 -22.072 5.840 1.00 0.00 H new