USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -5.13! C(o=-8.8!,f=-5.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.785 0.829 6.481 1.00 0.00 N ATOM 60 CA LEU A 5 8.662 1.461 5.143 1.00 0.00 C ATOM 61 C LEU A 5 10.015 2.055 4.752 1.00 0.00 C ATOM 62 O LEU A 5 10.312 2.249 3.589 1.00 0.00 O ATOM 63 CB LEU A 5 7.611 2.572 5.195 1.00 0.00 C ATOM 64 CG LEU A 5 6.232 1.965 5.460 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.209 1.339 6.855 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.164 3.061 5.371 1.00 0.00 C ATOM 0 HA LEU A 5 8.358 0.716 4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.861 3.286 5.979 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.602 3.122 4.254 1.00 0.00 H new ATOM 0 HG LEU A 5 6.025 1.197 4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.226 0.907 7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.967 0.558 6.916 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.417 2.106 7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.182 2.628 5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.370 3.831 6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.180 3.504 4.375 1.00 0.00 H new ATOM 78 N ALA A 6 10.843 2.338 5.721 1.00 0.00 N ATOM 79 CA ALA A 6 12.186 2.915 5.409 1.00 0.00 C ATOM 80 C ALA A 6 13.145 1.783 5.039 1.00 0.00 C ATOM 81 O ALA A 6 13.973 1.921 4.161 1.00 0.00 O ATOM 82 CB ALA A 6 12.738 3.676 6.623 1.00 0.00 C ATOM 0 H ALA A 6 10.650 2.196 6.713 1.00 0.00 H new ATOM 0 HA ALA A 6 12.089 3.610 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.716 4.090 6.379 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.057 4.485 6.885 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.833 2.994 7.468 1.00 0.00 H new ATOM 105 N LYS A 8 12.499 -0.755 3.440 1.00 0.00 N ATOM 106 CA LYS A 8 12.210 -1.175 2.041 1.00 0.00 C ATOM 107 C LYS A 8 12.735 -0.117 1.066 1.00 0.00 C ATOM 108 O LYS A 8 13.198 -0.434 -0.012 1.00 0.00 O ATOM 109 CB LYS A 8 10.701 -1.355 1.858 1.00 0.00 C ATOM 110 CG LYS A 8 10.313 -2.783 2.240 1.00 0.00 C ATOM 111 CD LYS A 8 8.870 -3.053 1.814 1.00 0.00 C ATOM 112 CE LYS A 8 8.450 -4.443 2.293 1.00 0.00 C ATOM 113 NZ LYS A 8 7.133 -4.796 1.693 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.708 -2.123 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.160 -0.641 2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.422 -1.154 0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.984 -3.494 1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.418 -2.924 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.208 -2.296 2.234 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.781 -2.988 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.201 -5.180 2.009 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.383 -4.460 3.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.846 -5.741 2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.420 -4.098 1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.213 -4.796 0.656 1.00 0.00 H new ATOM 127 N ALA A 9 12.679 1.136 1.433 1.00 0.00 N ATOM 128 CA ALA A 9 13.191 2.196 0.522 1.00 0.00 C ATOM 129 C ALA A 9 14.719 2.203 0.586 1.00 0.00 C ATOM 130 O ALA A 9 15.392 2.483 -0.387 1.00 0.00 O ATOM 131 CB ALA A 9 12.655 3.558 0.966 1.00 0.00 C ATOM 0 H ALA A 9 12.302 1.468 2.321 1.00 0.00 H new ATOM 0 HA ALA A 9 12.862 1.998 -0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.031 4.333 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.566 3.548 0.934 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.986 3.765 1.984 1.00 0.00 H new ATOM 137 N ALA A 10 15.269 1.889 1.727 1.00 0.00 N ATOM 138 CA ALA A 10 16.751 1.867 1.863 1.00 0.00 C ATOM 139 C ALA A 10 17.319 0.745 0.991 1.00 0.00 C ATOM 140 O ALA A 10 18.414 0.843 0.469 1.00 0.00 O ATOM 141 CB ALA A 10 17.126 1.618 3.325 1.00 0.00 C ATOM 0 H ALA A 10 14.753 1.646 2.573 1.00 0.00 H new ATOM 0 HA ALA A 10 17.163 2.824 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.211 1.602 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.716 2.414 3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.718 0.660 3.647 1.00 0.00 H new ATOM 164 N PHE A 12 15.874 -0.455 -1.896 1.00 0.00 N ATOM 165 CA PHE A 12 15.757 -0.026 -3.328 1.00 0.00 C ATOM 166 C PHE A 12 16.990 0.814 -3.667 1.00 0.00 C ATOM 167 O PHE A 12 17.427 0.868 -4.799 1.00 0.00 O ATOM 168 CB PHE A 12 14.484 0.819 -3.557 1.00 0.00 C ATOM 169 CG PHE A 12 13.278 0.142 -2.904 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.107 0.880 -2.658 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.316 -1.223 -2.558 1.00 0.00 C ATOM 172 CE1 PHE A 12 10.994 0.264 -2.075 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.199 -1.831 -1.973 1.00 0.00 C ATOM 174 CZ PHE A 12 11.040 -1.089 -1.734 1.00 0.00 C ATOM 0 HA PHE A 12 15.692 -0.908 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.621 1.817 -3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.307 0.942 -4.626 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.066 1.927 -2.920 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.209 -1.802 -2.744 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.097 0.837 -1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.233 -2.877 -1.706 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.179 -1.562 -1.285 1.00 0.00 H new ATOM 184 N ALA A 13 17.555 1.469 -2.687 1.00 0.00 N ATOM 185 CA ALA A 13 18.768 2.310 -2.953 1.00 0.00 C ATOM 186 C ALA A 13 19.964 1.409 -3.298 1.00 0.00 C ATOM 187 O ALA A 13 20.566 1.547 -4.344 1.00 0.00 O ATOM 188 CB ALA A 13 19.114 3.158 -1.722 1.00 0.00 C ATOM 0 H ALA A 13 17.234 1.461 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 13 18.551 2.971 -3.792 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.997 3.762 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.275 3.812 -1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.316 2.503 -0.874 1.00 0.00 H new ATOM 194 N ARG A 14 20.321 0.494 -2.432 1.00 0.00 N ATOM 195 CA ARG A 14 21.484 -0.397 -2.731 1.00 0.00 C ATOM 196 C ARG A 14 21.390 -0.918 -4.169 1.00 0.00 C ATOM 197 O ARG A 14 22.388 -1.069 -4.846 1.00 0.00 O ATOM 198 CB ARG A 14 21.488 -1.587 -1.765 1.00 0.00 C ATOM 199 CG ARG A 14 22.123 -1.171 -0.436 1.00 0.00 C ATOM 200 CD ARG A 14 21.265 -0.093 0.229 1.00 0.00 C ATOM 201 NE ARG A 14 21.802 0.197 1.589 1.00 0.00 N ATOM 202 CZ ARG A 14 21.904 -0.761 2.469 1.00 0.00 C ATOM 203 NH1 ARG A 14 23.071 -1.287 2.727 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.842 -1.193 3.092 1.00 0.00 N ATOM 0 H ARG A 14 19.861 0.326 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 14 22.404 0.175 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.469 -1.936 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.043 -2.419 -2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.213 -2.035 0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.131 -0.794 -0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.267 0.814 -0.376 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.230 -0.428 0.298 1.00 0.00 H new ATOM 0 HE ARG A 14 22.090 1.145 1.832 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.902 -0.949 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.152 -2.036 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.930 -0.782 2.891 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.923 -1.942 3.780 1.00 0.00 H new ATOM 235 N LEU A 16 19.706 0.604 -6.672 1.00 0.00 N ATOM 236 CA LEU A 16 19.786 1.771 -7.596 1.00 0.00 C ATOM 237 C LEU A 16 21.254 2.112 -7.862 1.00 0.00 C ATOM 238 O LEU A 16 21.606 2.594 -8.920 1.00 0.00 O ATOM 239 CB LEU A 16 19.082 2.971 -6.957 1.00 0.00 C ATOM 240 CG LEU A 16 18.870 4.064 -8.007 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.719 4.972 -7.567 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.148 4.900 -8.157 1.00 0.00 C ATOM 0 HA LEU A 16 19.299 1.526 -8.540 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.123 2.663 -6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.679 3.358 -6.131 1.00 0.00 H new ATOM 0 HG LEU A 16 18.630 3.601 -8.964 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.565 5.752 -8.313 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.808 4.382 -7.466 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.963 5.430 -6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.989 5.676 -8.906 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.394 5.363 -7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.970 4.256 -8.470 1.00 0.00 H new ATOM 254 N ALA A 17 22.114 1.868 -6.911 1.00 0.00 N ATOM 255 CA ALA A 17 23.557 2.181 -7.115 1.00 0.00 C ATOM 256 C ALA A 17 24.202 1.097 -7.981 1.00 0.00 C ATOM 257 O ALA A 17 25.115 1.358 -8.739 1.00 0.00 O ATOM 258 CB ALA A 17 24.264 2.236 -5.759 1.00 0.00 C ATOM 0 H ALA A 17 21.880 1.466 -6.003 1.00 0.00 H new ATOM 0 HA ALA A 17 23.649 3.145 -7.614 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.319 2.465 -5.908 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.808 3.011 -5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.169 1.272 -5.260 1.00 0.00 H new ATOM 264 N ASN A 18 23.738 -0.119 -7.873 1.00 0.00 N ATOM 265 CA ASN A 18 24.334 -1.218 -8.696 1.00 0.00 C ATOM 266 C ASN A 18 23.785 -1.143 -10.122 1.00 0.00 C ATOM 267 O ASN A 18 23.946 -2.058 -10.906 1.00 0.00 O ATOM 268 CB ASN A 18 23.984 -2.582 -8.091 1.00 0.00 C ATOM 269 CG ASN A 18 23.871 -2.454 -6.571 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.401 -1.422 -5.975 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.303 -3.307 -5.919 1.00 0.00 N flip ATOM 0 H ASN A 18 22.977 -0.401 -7.255 1.00 0.00 H new ATOM 0 HA ASN A 18 25.418 -1.101 -8.710 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.044 -2.945 -8.507 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.750 -3.313 -8.349 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.889 -4.114 -6.386 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.240 -3.216 -4.905 1.00 0.00 H new ATOM 278 N TYR A 19 23.142 -0.061 -10.469 1.00 0.00 N ATOM 279 CA TYR A 19 22.593 0.067 -11.847 1.00 0.00 C ATOM 280 C TYR A 19 23.732 0.402 -12.808 1.00 0.00 C ATOM 281 O TYR A 19 23.673 0.089 -13.981 1.00 0.00 O ATOM 282 CB TYR A 19 21.555 1.190 -11.881 1.00 0.00 C ATOM 283 CG TYR A 19 22.259 2.521 -12.013 1.00 0.00 C ATOM 284 CD1 TYR A 19 23.230 2.896 -11.077 1.00 0.00 C ATOM 285 CD2 TYR A 19 21.940 3.378 -13.073 1.00 0.00 C ATOM 286 CE1 TYR A 19 23.882 4.128 -11.201 1.00 0.00 C ATOM 287 CE2 TYR A 19 22.593 4.611 -13.197 1.00 0.00 C ATOM 288 CZ TYR A 19 23.564 4.986 -12.261 1.00 0.00 C ATOM 289 OH TYR A 19 24.207 6.200 -12.383 1.00 0.00 O ATOM 0 H TYR A 19 22.974 0.738 -9.858 1.00 0.00 H new ATOM 0 HA TYR A 19 22.122 -0.870 -12.143 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.872 1.043 -12.717 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.954 1.173 -10.972 1.00 0.00 H new ATOM 0 HD1 TYR A 19 23.476 2.235 -10.259 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.191 3.089 -13.795 1.00 0.00 H new ATOM 0 HE1 TYR A 19 24.631 4.417 -10.479 1.00 0.00 H new ATOM 0 HE2 TYR A 19 22.347 5.272 -14.015 1.00 0.00 H new ATOM 0 HH TYR A 19 23.869 6.671 -13.173 1.00 0.00 H new