USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.684 F(o=-2!,f=-0.68) USER MOD Single : A 21 SER OG : rot 76:sc= 0.124! USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 8 10.462 1.365 -9.257 1.00 43.35 N ATOM 108 CA PHE A 8 11.039 2.322 -10.187 1.00 13.34 C ATOM 109 C PHE A 8 11.852 1.612 -11.271 1.00 2.53 C ATOM 110 O PHE A 8 12.874 2.128 -11.723 1.00 33.55 O ATOM 111 CB PHE A 8 11.970 3.227 -9.377 1.00 31.41 C ATOM 112 CG PHE A 8 12.710 2.506 -8.248 1.00 1.30 C ATOM 113 CD1 PHE A 8 13.007 1.184 -8.365 1.00 10.34 C ATOM 114 CD2 PHE A 8 13.071 3.188 -7.128 1.00 2.20 C ATOM 115 CE1 PHE A 8 13.694 0.516 -7.317 1.00 20.21 C ATOM 116 CE2 PHE A 8 13.758 2.520 -6.080 1.00 61.34 C ATOM 117 CZ PHE A 8 14.055 1.198 -6.197 1.00 21.41 C ATOM 0 HA PHE A 8 10.247 2.888 -10.678 1.00 13.34 H new ATOM 0 HB2 PHE A 8 12.702 3.674 -10.050 1.00 31.41 H new ATOM 0 HB3 PHE A 8 11.387 4.044 -8.952 1.00 31.41 H new ATOM 0 HD1 PHE A 8 12.721 0.643 -9.254 1.00 10.34 H new ATOM 0 HD2 PHE A 8 12.835 4.238 -7.036 1.00 2.20 H new ATOM 0 HE1 PHE A 8 13.930 -0.534 -7.409 1.00 20.21 H new ATOM 0 HE2 PHE A 8 14.044 3.061 -5.191 1.00 61.34 H new ATOM 0 HZ PHE A 8 14.578 0.690 -5.400 1.00 21.41 H new ATOM 127 N GLY A 9 11.369 0.441 -11.657 1.00 35.13 N ATOM 128 CA GLY A 9 12.038 -0.345 -12.679 1.00 40.13 C ATOM 129 C GLY A 9 11.059 -1.300 -13.366 1.00 0.52 C ATOM 130 O GLY A 9 10.982 -1.339 -14.593 1.00 0.32 O ATOM 0 H GLY A 9 10.521 0.017 -11.280 1.00 35.13 H new ATOM 0 HA2 GLY A 9 12.484 0.319 -13.420 1.00 40.13 H new ATOM 0 HA3 GLY A 9 12.852 -0.914 -12.230 1.00 40.13 H new ATOM 134 N LYS A 10 10.335 -2.046 -12.544 1.00 44.33 N ATOM 135 CA LYS A 10 9.365 -2.998 -13.057 1.00 14.50 C ATOM 136 C LYS A 10 8.234 -2.240 -13.756 1.00 11.23 C ATOM 137 O LYS A 10 7.937 -2.497 -14.921 1.00 43.25 O ATOM 138 CB LYS A 10 8.884 -3.927 -11.940 1.00 41.34 C ATOM 139 CG LYS A 10 9.995 -4.176 -10.919 1.00 23.43 C ATOM 140 CD LYS A 10 9.701 -3.455 -9.602 1.00 23.12 C ATOM 141 CE LYS A 10 10.942 -2.720 -9.090 1.00 70.14 C ATOM 142 NZ LYS A 10 11.866 -3.665 -8.424 1.00 41.20 N ATOM 0 H LYS A 10 10.401 -2.010 -11.527 1.00 44.33 H new ATOM 0 HA LYS A 10 9.825 -3.646 -13.803 1.00 14.50 H new ATOM 0 HB2 LYS A 10 8.020 -3.487 -11.443 1.00 41.34 H new ATOM 0 HB3 LYS A 10 8.557 -4.876 -12.366 1.00 41.34 H new ATOM 0 HG2 LYS A 10 10.094 -5.246 -10.738 1.00 23.43 H new ATOM 0 HG3 LYS A 10 10.948 -3.832 -11.322 1.00 23.43 H new ATOM 0 HD2 LYS A 10 8.887 -2.745 -9.746 1.00 23.12 H new ATOM 0 HD3 LYS A 10 9.367 -4.176 -8.856 1.00 23.12 H new ATOM 0 HE2 LYS A 10 11.450 -2.230 -9.920 1.00 70.14 H new ATOM 0 HE3 LYS A 10 10.646 -1.938 -8.391 1.00 70.14 H new ATOM 0 HZ1 LYS A 10 12.703 -3.150 -8.083 1.00 41.20 H new ATOM 0 HZ2 LYS A 10 11.383 -4.114 -7.619 1.00 41.20 H new ATOM 0 HZ3 LYS A 10 12.162 -4.396 -9.101 1.00 41.20 H new ATOM 155 N SER A 11 7.633 -1.321 -13.014 1.00 24.03 N ATOM 156 CA SER A 11 6.542 -0.524 -13.547 1.00 72.24 C ATOM 157 C SER A 11 6.974 0.147 -14.853 1.00 14.23 C ATOM 158 O SER A 11 6.160 0.338 -15.755 1.00 42.34 O ATOM 159 CB SER A 11 6.082 0.528 -12.536 1.00 63.12 C ATOM 160 OG SER A 11 4.852 1.136 -12.920 1.00 43.45 O ATOM 0 H SER A 11 7.882 -1.111 -12.047 1.00 24.03 H new ATOM 0 HA SER A 11 5.700 -1.187 -13.747 1.00 72.24 H new ATOM 0 HB2 SER A 11 5.966 0.063 -11.557 1.00 63.12 H new ATOM 0 HB3 SER A 11 6.850 1.295 -12.436 1.00 63.12 H new ATOM 0 HG SER A 11 4.592 1.800 -12.248 1.00 43.45 H new ATOM 166 N VAL A 12 8.253 0.487 -14.911 1.00 71.21 N ATOM 167 CA VAL A 12 8.803 1.133 -16.091 1.00 33.22 C ATOM 168 C VAL A 12 8.684 0.186 -17.287 1.00 50.42 C ATOM 169 O VAL A 12 8.479 0.630 -18.416 1.00 62.11 O ATOM 170 CB VAL A 12 10.241 1.578 -15.821 1.00 65.01 C ATOM 171 CG1 VAL A 12 11.038 1.676 -17.124 1.00 1.54 C ATOM 172 CG2 VAL A 12 10.271 2.904 -15.058 1.00 62.14 C ATOM 0 H VAL A 12 8.925 0.327 -14.160 1.00 71.21 H new ATOM 0 HA VAL A 12 8.238 2.034 -16.332 1.00 33.22 H new ATOM 0 HB VAL A 12 10.714 0.821 -15.195 1.00 65.01 H new ATOM 0 HG11 VAL A 12 12.057 1.994 -16.904 1.00 1.54 H new ATOM 0 HG12 VAL A 12 11.059 0.701 -17.612 1.00 1.54 H new ATOM 0 HG13 VAL A 12 10.566 2.402 -17.786 1.00 1.54 H new ATOM 0 HG21 VAL A 12 11.305 3.197 -14.879 1.00 62.14 H new ATOM 0 HG22 VAL A 12 9.772 3.674 -15.647 1.00 62.14 H new ATOM 0 HG23 VAL A 12 9.757 2.787 -14.104 1.00 62.14 H new ATOM 182 N ARG A 13 8.818 -1.100 -16.999 1.00 53.20 N ATOM 183 CA ARG A 13 8.728 -2.113 -18.037 1.00 41.41 C ATOM 184 C ARG A 13 7.299 -2.193 -18.578 1.00 21.42 C ATOM 185 O ARG A 13 7.094 -2.452 -19.763 1.00 33.13 O ATOM 186 CB ARG A 13 9.143 -3.486 -17.504 1.00 52.53 C ATOM 187 CG ARG A 13 10.523 -3.425 -16.847 1.00 43.43 C ATOM 188 CD ARG A 13 11.461 -2.500 -17.626 1.00 53.41 C ATOM 189 NE ARG A 13 11.497 -2.898 -19.051 1.00 34.31 N ATOM 190 CZ ARG A 13 12.070 -4.033 -19.505 1.00 74.11 C ATOM 191 NH1 ARG A 13 12.661 -4.893 -18.648 1.00 52.42 N ATOM 192 NH2 ARG A 13 12.043 -4.290 -20.800 1.00 3.43 N ATOM 0 H ARG A 13 8.988 -1.464 -16.062 1.00 53.20 H new ATOM 0 HA ARG A 13 9.408 -1.827 -18.840 1.00 41.41 H new ATOM 0 HB2 ARG A 13 8.407 -3.837 -16.780 1.00 52.53 H new ATOM 0 HB3 ARG A 13 9.157 -4.208 -18.320 1.00 52.53 H new ATOM 0 HG2 ARG A 13 10.426 -3.070 -15.821 1.00 43.43 H new ATOM 0 HG3 ARG A 13 10.951 -4.426 -16.799 1.00 43.43 H new ATOM 0 HD2 ARG A 13 11.123 -1.467 -17.537 1.00 53.41 H new ATOM 0 HD3 ARG A 13 12.464 -2.545 -17.202 1.00 53.41 H new ATOM 0 HE ARG A 13 11.062 -2.276 -19.732 1.00 34.31 H new ATOM 0 HH11 ARG A 13 12.677 -4.687 -17.649 1.00 52.42 H new ATOM 0 HH12 ARG A 13 13.092 -5.748 -19.000 1.00 52.42 H new ATOM 0 HH21 ARG A 13 11.594 -3.635 -21.441 1.00 3.43 H new ATOM 0 HH22 ARG A 13 12.471 -5.143 -21.160 1.00 3.43 H new ATOM 205 N HIS A 14 6.348 -1.967 -17.683 1.00 62.23 N ATOM 206 CA HIS A 14 4.944 -2.011 -18.056 1.00 25.11 C ATOM 207 C HIS A 14 4.575 -0.736 -18.816 1.00 0.41 C ATOM 208 O HIS A 14 3.874 -0.791 -19.825 1.00 50.11 O ATOM 209 CB HIS A 14 4.063 -2.246 -16.827 1.00 44.52 C ATOM 210 CG HIS A 14 2.711 -1.578 -16.905 1.00 72.52 C ATOM 211 ND1 HIS A 14 2.370 -0.259 -16.959 1.00 24.52 N flip ATOM 212 CD2 HIS A 14 1.524 -2.290 -16.934 1.00 54.01 C flip ATOM 213 CE1 HIS A 14 1.047 -0.170 -17.019 1.00 32.31 C flip ATOM 214 NE2 HIS A 14 0.521 -1.428 -17.003 1.00 53.21 N flip ATOM 0 H HIS A 14 6.522 -1.753 -16.701 1.00 62.23 H new ATOM 0 HA HIS A 14 4.767 -2.854 -18.724 1.00 25.11 H new ATOM 0 HB2 HIS A 14 3.920 -3.318 -16.695 1.00 44.52 H new ATOM 0 HB3 HIS A 14 4.586 -1.883 -15.943 1.00 44.52 H new ATOM 0 HD2 HIS A 14 1.432 -3.366 -16.905 1.00 54.01 H new ATOM 0 HE1 HIS A 14 0.480 0.748 -17.072 1.00 32.31 H new ATOM 0 HE2 HIS A 14 -0.471 -1.664 -17.038 1.00 53.21 H new ATOM 222 N VAL A 15 5.063 0.384 -18.302 1.00 24.52 N ATOM 223 CA VAL A 15 4.794 1.671 -18.919 1.00 75.12 C ATOM 224 C VAL A 15 5.503 1.741 -20.273 1.00 3.32 C ATOM 225 O VAL A 15 4.990 2.340 -21.216 1.00 51.44 O ATOM 226 CB VAL A 15 5.200 2.801 -17.972 1.00 10.35 C ATOM 227 CG1 VAL A 15 6.630 3.267 -18.255 1.00 34.22 C ATOM 228 CG2 VAL A 15 4.216 3.969 -18.058 1.00 14.45 C ATOM 0 H VAL A 15 5.644 0.426 -17.464 1.00 24.52 H new ATOM 0 HA VAL A 15 3.727 1.789 -19.105 1.00 75.12 H new ATOM 0 HB VAL A 15 5.170 2.412 -16.954 1.00 10.35 H new ATOM 0 HG11 VAL A 15 6.893 4.071 -17.568 1.00 34.22 H new ATOM 0 HG12 VAL A 15 7.318 2.433 -18.119 1.00 34.22 H new ATOM 0 HG13 VAL A 15 6.698 3.630 -19.281 1.00 34.22 H new ATOM 0 HG21 VAL A 15 4.528 4.759 -17.375 1.00 14.45 H new ATOM 0 HG22 VAL A 15 4.199 4.356 -19.077 1.00 14.45 H new ATOM 0 HG23 VAL A 15 3.219 3.625 -17.784 1.00 14.45 H new ATOM 238 N VAL A 16 6.673 1.121 -20.325 1.00 33.23 N ATOM 239 CA VAL A 16 7.458 1.106 -21.547 1.00 62.51 C ATOM 240 C VAL A 16 6.609 0.540 -22.687 1.00 54.10 C ATOM 241 O VAL A 16 6.661 1.037 -23.811 1.00 3.32 O ATOM 242 CB VAL A 16 8.756 0.326 -21.325 1.00 41.34 C ATOM 243 CG1 VAL A 16 9.304 -0.214 -22.648 1.00 1.51 C ATOM 244 CG2 VAL A 16 9.798 1.189 -20.611 1.00 44.12 C ATOM 0 H VAL A 16 7.096 0.625 -19.540 1.00 33.23 H new ATOM 0 HA VAL A 16 7.746 2.119 -21.828 1.00 62.51 H new ATOM 0 HB VAL A 16 8.530 -0.526 -20.684 1.00 41.34 H new ATOM 0 HG11 VAL A 16 10.226 -0.764 -22.462 1.00 1.51 H new ATOM 0 HG12 VAL A 16 8.570 -0.880 -23.101 1.00 1.51 H new ATOM 0 HG13 VAL A 16 9.507 0.617 -23.324 1.00 1.51 H new ATOM 0 HG21 VAL A 16 10.711 0.611 -20.465 1.00 44.12 H new ATOM 0 HG22 VAL A 16 10.018 2.069 -21.216 1.00 44.12 H new ATOM 0 HG23 VAL A 16 9.409 1.503 -19.642 1.00 44.12 H new ATOM 254 N ASP A 17 5.845 -0.492 -22.358 1.00 3.41 N ATOM 255 CA ASP A 17 4.986 -1.130 -23.340 1.00 73.11 C ATOM 256 C ASP A 17 3.798 -0.215 -23.643 1.00 52.25 C ATOM 257 O ASP A 17 3.205 -0.296 -24.718 1.00 64.24 O ATOM 258 CB ASP A 17 4.437 -2.457 -22.812 1.00 63.23 C ATOM 259 CG ASP A 17 4.472 -3.615 -23.812 1.00 54.44 C ATOM 260 OD1 ASP A 17 4.998 -3.480 -24.927 1.00 72.11 O ATOM 261 OD2 ASP A 17 3.921 -4.706 -23.402 1.00 33.43 O ATOM 0 H ASP A 17 5.804 -0.902 -21.425 1.00 3.41 H new ATOM 0 HA ASP A 17 5.578 -1.315 -24.236 1.00 73.11 H new ATOM 0 HB2 ASP A 17 5.007 -2.743 -21.928 1.00 63.23 H new ATOM 0 HB3 ASP A 17 3.406 -2.305 -22.491 1.00 63.23 H new ATOM 267 N ALA A 18 3.485 0.636 -22.677 1.00 30.42 N ATOM 268 CA ALA A 18 2.378 1.565 -22.827 1.00 4.31 C ATOM 269 C ALA A 18 2.654 2.492 -24.013 1.00 31.02 C ATOM 270 O ALA A 18 1.726 2.928 -24.693 1.00 65.32 O ATOM 271 CB ALA A 18 2.177 2.335 -21.520 1.00 21.20 C ATOM 0 H ALA A 18 3.979 0.702 -21.787 1.00 30.42 H new ATOM 0 HA ALA A 18 1.452 1.029 -23.035 1.00 4.31 H new ATOM 0 HB1 ALA A 18 1.347 3.032 -21.632 1.00 21.20 H new ATOM 0 HB2 ALA A 18 1.956 1.634 -20.715 1.00 21.20 H new ATOM 0 HB3 ALA A 18 3.085 2.888 -21.280 1.00 21.20 H new ATOM 277 N ILE A 19 3.933 2.766 -24.224 1.00 71.10 N ATOM 278 CA ILE A 19 4.342 3.633 -25.316 1.00 21.11 C ATOM 279 C ILE A 19 3.961 2.983 -26.648 1.00 4.04 C ATOM 280 O ILE A 19 3.779 3.673 -27.649 1.00 53.14 O ATOM 281 CB ILE A 19 5.829 3.974 -25.201 1.00 22.22 C ATOM 282 CG1 ILE A 19 6.086 4.919 -24.025 1.00 53.03 C ATOM 283 CG2 ILE A 19 6.366 4.538 -26.518 1.00 12.12 C ATOM 284 CD1 ILE A 19 7.054 4.293 -23.019 1.00 73.14 C ATOM 0 H ILE A 19 4.700 2.403 -23.657 1.00 71.10 H new ATOM 0 HA ILE A 19 3.815 4.586 -25.264 1.00 21.11 H new ATOM 0 HB ILE A 19 6.376 3.053 -24.999 1.00 22.22 H new ATOM 0 HG12 ILE A 19 6.496 5.860 -24.393 1.00 53.03 H new ATOM 0 HG13 ILE A 19 5.144 5.154 -23.530 1.00 53.03 H new ATOM 0 HG21 ILE A 19 7.425 4.772 -26.409 1.00 12.12 H new ATOM 0 HG22 ILE A 19 6.237 3.800 -27.309 1.00 12.12 H new ATOM 0 HG23 ILE A 19 5.819 5.445 -26.775 1.00 12.12 H new ATOM 0 HD11 ILE A 19 7.219 4.986 -22.194 1.00 73.14 H new ATOM 0 HD12 ILE A 19 6.630 3.365 -22.635 1.00 73.14 H new ATOM 0 HD13 ILE A 19 8.004 4.082 -23.511 1.00 73.14 H new ATOM 296 N GLY A 20 3.853 1.663 -26.616 1.00 20.03 N ATOM 297 CA GLY A 20 3.497 0.912 -27.808 1.00 3.21 C ATOM 298 C GLY A 20 2.026 0.495 -27.774 1.00 73.13 C ATOM 299 O GLY A 20 1.437 0.199 -28.813 1.00 30.41 O ATOM 0 H GLY A 20 4.006 1.094 -25.783 1.00 20.03 H new ATOM 0 HA2 GLY A 20 3.687 1.518 -28.694 1.00 3.21 H new ATOM 0 HA3 GLY A 20 4.128 0.027 -27.886 1.00 3.21 H new ATOM 303 N SER A 21 1.474 0.485 -26.570 1.00 32.01 N ATOM 304 CA SER A 21 0.082 0.109 -26.387 1.00 62.14 C ATOM 305 C SER A 21 -0.816 1.339 -26.535 1.00 21.14 C ATOM 306 O SER A 21 -2.026 1.211 -26.717 1.00 24.55 O ATOM 307 CB SER A 21 -0.136 -0.548 -25.023 1.00 15.31 C ATOM 308 OG SER A 21 1.013 -1.269 -24.587 1.00 52.12 O ATOM 0 H SER A 21 1.965 0.731 -25.711 1.00 32.01 H new ATOM 0 HA SER A 21 -0.180 -0.618 -27.156 1.00 62.14 H new ATOM 0 HB2 SER A 21 -0.384 0.217 -24.288 1.00 15.31 H new ATOM 0 HB3 SER A 21 -0.989 -1.225 -25.079 1.00 15.31 H new ATOM 0 HG SER A 21 1.696 -0.639 -24.276 1.00 52.12 H new ATOM 314 N VAL A 22 -0.189 2.503 -26.450 1.00 50.14 N ATOM 315 CA VAL A 22 -0.916 3.755 -26.572 1.00 13.20 C ATOM 316 C VAL A 22 -1.646 3.787 -27.916 1.00 55.41 C ATOM 317 O VAL A 22 -2.760 4.302 -28.010 1.00 3.14 O ATOM 318 CB VAL A 22 0.039 4.936 -26.382 1.00 35.51 C ATOM 319 CG1 VAL A 22 1.340 4.718 -27.157 1.00 12.33 C ATOM 320 CG2 VAL A 22 -0.629 6.251 -26.788 1.00 5.20 C ATOM 0 H VAL A 22 0.814 2.605 -26.298 1.00 50.14 H new ATOM 0 HA VAL A 22 -1.671 3.836 -25.790 1.00 13.20 H new ATOM 0 HB VAL A 22 0.288 5.000 -25.323 1.00 35.51 H new ATOM 0 HG11 VAL A 22 2.001 5.571 -27.005 1.00 12.33 H new ATOM 0 HG12 VAL A 22 1.829 3.812 -26.799 1.00 12.33 H new ATOM 0 HG13 VAL A 22 1.118 4.615 -28.219 1.00 12.33 H new ATOM 0 HG21 VAL A 22 0.071 7.074 -26.643 1.00 5.20 H new ATOM 0 HG22 VAL A 22 -0.920 6.202 -27.837 1.00 5.20 H new ATOM 0 HG23 VAL A 22 -1.514 6.415 -26.173 1.00 5.20 H new ATOM 330 N ALA A 23 -0.990 3.231 -28.923 1.00 60.24 N ATOM 331 CA ALA A 23 -1.563 3.189 -30.258 1.00 42.42 C ATOM 332 C ALA A 23 -2.712 2.180 -30.284 1.00 13.00 C ATOM 333 O ALA A 23 -3.532 2.191 -31.201 1.00 14.13 O ATOM 334 CB ALA A 23 -0.469 2.853 -31.273 1.00 64.02 C ATOM 0 H ALA A 23 -0.067 2.805 -28.842 1.00 60.24 H new ATOM 0 HA ALA A 23 -1.973 4.162 -30.530 1.00 42.42 H new ATOM 0 HB1 ALA A 23 -0.899 2.821 -32.274 1.00 64.02 H new ATOM 0 HB2 ALA A 23 0.309 3.616 -31.236 1.00 64.02 H new ATOM 0 HB3 ALA A 23 -0.036 1.882 -31.033 1.00 64.02 H new