USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.59 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.815 -6.749 -5.075 1.00 14.22 N ATOM 60 CA SER A 4 0.615 -7.478 -6.322 1.00 11.41 C ATOM 61 C SER A 4 0.704 -6.538 -7.521 1.00 2.05 C ATOM 62 O SER A 4 1.028 -6.960 -8.631 1.00 11.31 O ATOM 63 CB SER A 4 -0.742 -8.184 -6.313 1.00 14.41 C ATOM 64 OG SER A 4 -0.719 -9.324 -5.472 1.00 3.45 O ATOM 0 HA SER A 4 1.404 -8.225 -6.408 1.00 11.41 H new ATOM 0 HB2 SER A 4 -1.513 -7.493 -5.972 1.00 14.41 H new ATOM 0 HB3 SER A 4 -1.007 -8.482 -7.327 1.00 14.41 H new ATOM 0 HG SER A 4 -1.599 -9.756 -5.483 1.00 3.45 H new ATOM 70 N ARG A 5 0.415 -5.262 -7.287 1.00 74.10 N ATOM 71 CA ARG A 5 0.461 -4.262 -8.347 1.00 14.13 C ATOM 72 C ARG A 5 1.820 -4.267 -9.040 1.00 52.32 C ATOM 73 O ARG A 5 1.934 -3.895 -10.208 1.00 71.03 O ATOM 74 CB ARG A 5 0.171 -2.872 -7.778 1.00 2.41 C ATOM 75 CG ARG A 5 -1.311 -2.549 -7.684 1.00 0.54 C ATOM 76 CD ARG A 5 -1.553 -1.048 -7.656 1.00 54.53 C ATOM 77 NE ARG A 5 -2.118 -0.561 -8.912 1.00 61.34 N ATOM 78 CZ ARG A 5 -2.745 0.603 -9.034 1.00 42.52 C ATOM 79 NH1 ARG A 5 -2.886 1.397 -7.982 1.00 10.33 N ATOM 80 NH2 ARG A 5 -3.231 0.977 -10.211 1.00 34.51 N ATOM 0 H ARG A 5 0.147 -4.896 -6.373 1.00 74.10 H new ATOM 0 HA ARG A 5 -0.303 -4.513 -9.083 1.00 14.13 H new ATOM 0 HB2 ARG A 5 0.614 -2.795 -6.785 1.00 2.41 H new ATOM 0 HB3 ARG A 5 0.658 -2.124 -8.403 1.00 2.41 H new ATOM 0 HG2 ARG A 5 -1.835 -2.987 -8.534 1.00 0.54 H new ATOM 0 HG3 ARG A 5 -1.727 -3.003 -6.784 1.00 0.54 H new ATOM 0 HD2 ARG A 5 -2.229 -0.805 -6.836 1.00 54.53 H new ATOM 0 HD3 ARG A 5 -0.613 -0.533 -7.457 1.00 54.53 H new ATOM 0 HE ARG A 5 -2.026 -1.148 -9.741 1.00 61.34 H new ATOM 0 HH11 ARG A 5 -2.512 1.114 -7.076 1.00 10.33 H new ATOM 0 HH12 ARG A 5 -3.368 2.291 -8.079 1.00 10.33 H new ATOM 0 HH21 ARG A 5 -3.123 0.370 -11.024 1.00 34.51 H new ATOM 0 HH22 ARG A 5 -3.712 1.872 -10.303 1.00 34.51 H new ATOM 94 N VAL A 6 2.848 -4.690 -8.312 1.00 44.32 N ATOM 95 CA VAL A 6 4.200 -4.744 -8.857 1.00 12.51 C ATOM 96 C VAL A 6 4.282 -5.715 -10.029 1.00 34.11 C ATOM 97 O VAL A 6 5.237 -5.689 -10.804 1.00 53.15 O ATOM 98 CB VAL A 6 5.221 -5.164 -7.784 1.00 22.05 C ATOM 99 CG1 VAL A 6 6.641 -4.951 -8.285 1.00 4.31 C ATOM 100 CG2 VAL A 6 4.982 -4.397 -6.492 1.00 3.02 C ATOM 0 H VAL A 6 2.771 -5.000 -7.343 1.00 44.32 H new ATOM 0 HA VAL A 6 4.442 -3.739 -9.204 1.00 12.51 H new ATOM 0 HB VAL A 6 5.090 -6.226 -7.579 1.00 22.05 H new ATOM 0 HG11 VAL A 6 7.348 -5.253 -7.513 1.00 4.31 H new ATOM 0 HG12 VAL A 6 6.804 -5.549 -9.181 1.00 4.31 H new ATOM 0 HG13 VAL A 6 6.790 -3.897 -8.520 1.00 4.31 H new ATOM 0 HG21 VAL A 6 5.713 -4.706 -5.745 1.00 3.02 H new ATOM 0 HG22 VAL A 6 5.085 -3.328 -6.679 1.00 3.02 H new ATOM 0 HG23 VAL A 6 3.977 -4.606 -6.125 1.00 3.02 H new ATOM 110 N ALA A 7 3.273 -6.572 -10.152 1.00 11.41 N ATOM 111 CA ALA A 7 3.229 -7.550 -11.231 1.00 61.40 C ATOM 112 C ALA A 7 3.475 -6.889 -12.583 1.00 13.33 C ATOM 113 O ALA A 7 3.900 -7.542 -13.536 1.00 11.41 O ATOM 114 CB ALA A 7 1.892 -8.276 -11.232 1.00 13.14 C ATOM 0 H ALA A 7 2.475 -6.608 -9.517 1.00 11.41 H new ATOM 0 HA ALA A 7 4.024 -8.276 -11.061 1.00 61.40 H new ATOM 0 HB1 ALA A 7 1.874 -9.004 -12.043 1.00 13.14 H new ATOM 0 HB2 ALA A 7 1.756 -8.790 -10.281 1.00 13.14 H new ATOM 0 HB3 ALA A 7 1.087 -7.555 -11.373 1.00 13.14 H new ATOM 120 N ARG A 8 3.204 -5.590 -12.658 1.00 52.24 N ATOM 121 CA ARG A 8 3.394 -4.841 -13.895 1.00 13.55 C ATOM 122 C ARG A 8 4.773 -5.111 -14.488 1.00 23.12 C ATOM 123 O ARG A 8 4.980 -4.974 -15.693 1.00 32.22 O ATOM 124 CB ARG A 8 3.222 -3.342 -13.639 1.00 74.02 C ATOM 125 CG ARG A 8 3.920 -2.854 -12.380 1.00 63.55 C ATOM 126 CD ARG A 8 4.764 -1.619 -12.655 1.00 20.45 C ATOM 127 NE ARG A 8 5.829 -1.455 -11.669 1.00 43.42 N ATOM 128 CZ ARG A 8 6.985 -2.107 -11.720 1.00 61.33 C ATOM 129 NH1 ARG A 8 7.224 -2.964 -12.704 1.00 13.30 N ATOM 130 NH2 ARG A 8 7.905 -1.903 -10.786 1.00 64.44 N ATOM 0 H ARG A 8 2.853 -5.035 -11.878 1.00 52.24 H new ATOM 0 HA ARG A 8 2.640 -5.170 -14.610 1.00 13.55 H new ATOM 0 HB2 ARG A 8 3.608 -2.789 -14.495 1.00 74.02 H new ATOM 0 HB3 ARG A 8 2.159 -3.114 -13.566 1.00 74.02 H new ATOM 0 HG2 ARG A 8 3.177 -2.626 -11.616 1.00 63.55 H new ATOM 0 HG3 ARG A 8 4.553 -3.648 -11.982 1.00 63.55 H new ATOM 0 HD2 ARG A 8 5.200 -1.692 -13.651 1.00 20.45 H new ATOM 0 HD3 ARG A 8 4.126 -0.735 -12.650 1.00 20.45 H new ATOM 0 HE ARG A 8 5.677 -0.804 -10.899 1.00 43.42 H new ATOM 0 HH11 ARG A 8 6.519 -3.124 -13.424 1.00 13.30 H new ATOM 0 HH12 ARG A 8 8.113 -3.463 -12.741 1.00 13.30 H new ATOM 0 HH21 ARG A 8 7.725 -1.245 -10.028 1.00 64.44 H new ATOM 0 HH22 ARG A 8 8.792 -2.404 -10.826 1.00 64.44 H new ATOM 144 N GLY A 9 5.715 -5.496 -13.632 1.00 1.34 N ATOM 145 CA GLY A 9 7.063 -5.779 -14.089 1.00 51.43 C ATOM 146 C GLY A 9 7.085 -6.691 -15.300 1.00 13.41 C ATOM 147 O GLY A 9 7.795 -6.428 -16.270 1.00 63.12 O ATOM 0 H GLY A 9 5.568 -5.617 -12.630 1.00 1.34 H new ATOM 0 HA2 GLY A 9 7.564 -4.843 -14.334 1.00 51.43 H new ATOM 0 HA3 GLY A 9 7.628 -6.241 -13.280 1.00 51.43 H new ATOM 151 N TRP A 10 6.306 -7.765 -15.243 1.00 23.12 N ATOM 152 CA TRP A 10 6.241 -8.720 -16.343 1.00 75.31 C ATOM 153 C TRP A 10 4.799 -8.937 -16.790 1.00 61.23 C ATOM 154 O TRP A 10 4.090 -7.986 -17.115 1.00 1.21 O ATOM 155 CB TRP A 10 6.864 -10.053 -15.926 1.00 65.25 C ATOM 156 CG TRP A 10 6.458 -10.496 -14.553 1.00 42.33 C ATOM 157 CD1 TRP A 10 5.610 -11.519 -14.239 1.00 40.05 C ATOM 158 CD2 TRP A 10 6.882 -9.927 -13.309 1.00 73.15 C ATOM 159 NE1 TRP A 10 5.481 -11.621 -12.875 1.00 53.23 N ATOM 160 CE2 TRP A 10 6.251 -10.656 -12.282 1.00 64.21 C ATOM 161 CE3 TRP A 10 7.733 -8.875 -12.963 1.00 44.44 C ATOM 162 CZ2 TRP A 10 6.446 -10.364 -10.935 1.00 5.12 C ATOM 163 CZ3 TRP A 10 7.926 -8.586 -11.626 1.00 13.32 C ATOM 164 CH2 TRP A 10 7.285 -9.328 -10.625 1.00 24.22 C ATOM 0 H TRP A 10 5.711 -7.996 -14.447 1.00 23.12 H new ATOM 0 HA TRP A 10 6.805 -8.310 -17.181 1.00 75.31 H new ATOM 0 HB2 TRP A 10 6.579 -10.820 -16.646 1.00 65.25 H new ATOM 0 HB3 TRP A 10 7.950 -9.966 -15.966 1.00 65.25 H new ATOM 0 HD1 TRP A 10 5.114 -12.155 -14.957 1.00 40.05 H new ATOM 0 HE1 TRP A 10 4.905 -12.305 -12.384 1.00 53.23 H new ATOM 0 HE3 TRP A 10 8.232 -8.297 -13.727 1.00 44.44 H new ATOM 0 HZ2 TRP A 10 5.953 -10.935 -10.162 1.00 5.12 H new ATOM 0 HZ3 TRP A 10 8.582 -7.774 -11.348 1.00 13.32 H new ATOM 0 HH2 TRP A 10 7.456 -9.077 -9.589 1.00 24.22 H new ATOM 175 N GLY A 11 4.371 -10.196 -16.805 1.00 23.25 N ATOM 176 CA GLY A 11 3.016 -10.514 -17.214 1.00 32.44 C ATOM 177 C GLY A 11 2.305 -11.411 -16.219 1.00 64.01 C ATOM 178 O GLY A 11 2.170 -11.063 -15.046 1.00 31.00 O ATOM 0 H GLY A 11 4.939 -11.001 -16.541 1.00 23.25 H new ATOM 0 HA2 GLY A 11 2.450 -9.590 -17.335 1.00 32.44 H new ATOM 0 HA3 GLY A 11 3.039 -11.003 -18.188 1.00 32.44 H new ATOM 182 N ARG A 12 1.849 -12.568 -16.688 1.00 43.23 N ATOM 183 CA ARG A 12 1.146 -13.516 -15.832 1.00 43.41 C ATOM 184 C ARG A 12 1.813 -14.887 -15.878 1.00 33.51 C ATOM 185 O ARG A 12 1.802 -15.628 -14.895 1.00 32.43 O ATOM 186 CB ARG A 12 -0.318 -13.633 -16.260 1.00 63.31 C ATOM 187 CG ARG A 12 -0.517 -13.593 -17.766 1.00 50.14 C ATOM 188 CD ARG A 12 -0.789 -12.179 -18.255 1.00 10.44 C ATOM 189 NE ARG A 12 -0.221 -11.938 -19.578 1.00 51.23 N ATOM 190 CZ ARG A 12 -0.700 -12.478 -20.693 1.00 75.41 C ATOM 191 NH1 ARG A 12 -1.751 -13.286 -20.644 1.00 0.23 N ATOM 192 NH2 ARG A 12 -0.129 -12.211 -21.860 1.00 70.14 N ATOM 0 H ARG A 12 1.954 -12.871 -17.656 1.00 43.23 H new ATOM 0 HA ARG A 12 1.189 -13.145 -14.808 1.00 43.41 H new ATOM 0 HB2 ARG A 12 -0.728 -14.566 -15.873 1.00 63.31 H new ATOM 0 HB3 ARG A 12 -0.887 -12.822 -15.805 1.00 63.31 H new ATOM 0 HG2 ARG A 12 0.371 -13.986 -18.262 1.00 50.14 H new ATOM 0 HG3 ARG A 12 -1.349 -14.241 -18.041 1.00 50.14 H new ATOM 0 HD2 ARG A 12 -1.865 -12.007 -18.286 1.00 10.44 H new ATOM 0 HD3 ARG A 12 -0.372 -11.464 -17.546 1.00 10.44 H new ATOM 0 HE ARG A 12 0.588 -11.321 -19.650 1.00 51.23 H new ATOM 0 HH11 ARG A 12 -2.193 -13.494 -19.749 1.00 0.23 H new ATOM 0 HH12 ARG A 12 -2.117 -13.699 -21.502 1.00 0.23 H new ATOM 0 HH21 ARG A 12 0.679 -11.590 -21.902 1.00 70.14 H new ATOM 0 HH22 ARG A 12 -0.498 -12.627 -22.715 1.00 70.14 H new ATOM 206 N LYS A 13 2.392 -15.220 -17.026 1.00 40.05 N ATOM 207 CA LYS A 13 3.064 -16.502 -17.202 1.00 3.11 C ATOM 208 C LYS A 13 4.037 -16.767 -16.058 1.00 24.04 C ATOM 209 O LYS A 13 4.342 -17.918 -15.744 1.00 23.32 O ATOM 210 CB LYS A 13 3.811 -16.531 -18.538 1.00 11.05 C ATOM 211 CG LYS A 13 4.387 -15.185 -18.942 1.00 23.04 C ATOM 212 CD LYS A 13 5.316 -15.312 -20.138 1.00 34.32 C ATOM 213 CE LYS A 13 4.642 -14.844 -21.419 1.00 33.45 C ATOM 214 NZ LYS A 13 4.647 -15.902 -22.466 1.00 72.45 N ATOM 0 H LYS A 13 2.410 -14.619 -17.850 1.00 40.05 H new ATOM 0 HA LYS A 13 2.306 -17.285 -17.200 1.00 3.11 H new ATOM 0 HB2 LYS A 13 4.620 -17.259 -18.477 1.00 11.05 H new ATOM 0 HB3 LYS A 13 3.131 -16.875 -19.318 1.00 11.05 H new ATOM 0 HG2 LYS A 13 3.575 -14.498 -19.182 1.00 23.04 H new ATOM 0 HG3 LYS A 13 4.931 -14.754 -18.102 1.00 23.04 H new ATOM 0 HD2 LYS A 13 6.217 -14.724 -19.964 1.00 34.32 H new ATOM 0 HD3 LYS A 13 5.629 -16.350 -20.248 1.00 34.32 H new ATOM 0 HE2 LYS A 13 3.614 -14.552 -21.203 1.00 33.45 H new ATOM 0 HE3 LYS A 13 5.153 -13.958 -21.796 1.00 33.45 H new ATOM 0 HZ1 LYS A 13 4.179 -15.544 -23.323 1.00 72.45 H new ATOM 0 HZ2 LYS A 13 5.628 -16.163 -22.691 1.00 72.45 H new ATOM 0 HZ3 LYS A 13 4.137 -16.739 -22.117 1.00 72.45 H new ATOM 228 N CYS A 14 4.520 -15.696 -15.438 1.00 21.04 N ATOM 229 CA CYS A 14 5.458 -15.814 -14.327 1.00 44.40 C ATOM 230 C CYS A 14 4.720 -16.048 -13.013 1.00 54.25 C ATOM 231 O CYS A 14 3.723 -15.392 -12.708 1.00 22.42 O ATOM 232 CB CYS A 14 6.320 -14.554 -14.224 1.00 54.13 C ATOM 233 SG CYS A 14 8.099 -14.875 -14.217 1.00 10.35 S ATOM 0 H CYS A 14 4.278 -14.737 -15.686 1.00 21.04 H new ATOM 0 HA CYS A 14 6.102 -16.672 -14.518 1.00 44.40 H new ATOM 0 HB2 CYS A 14 6.084 -13.896 -15.060 1.00 54.13 H new ATOM 0 HB3 CYS A 14 6.055 -14.019 -13.312 1.00 54.13 H new ATOM 0 HG CYS A 14 8.743 -13.753 -14.343 1.00 10.35 H new ATOM 239 N PRO A 15 5.217 -17.006 -12.217 1.00 52.13 N ATOM 240 CA PRO A 15 4.619 -17.350 -10.924 1.00 54.10 C ATOM 241 C PRO A 15 4.811 -16.250 -9.885 1.00 63.24 C ATOM 242 O PRO A 15 3.940 -16.015 -9.047 1.00 5.24 O ATOM 243 CB PRO A 15 5.373 -18.615 -10.509 1.00 65.33 C ATOM 244 CG PRO A 15 6.682 -18.525 -11.216 1.00 11.41 C ATOM 245 CD PRO A 15 6.402 -17.827 -12.518 1.00 53.12 C ATOM 0 HA PRO A 15 3.540 -17.486 -10.998 1.00 54.10 H new ATOM 0 HB2 PRO A 15 5.509 -18.658 -9.428 1.00 65.33 H new ATOM 0 HB3 PRO A 15 4.828 -19.514 -10.798 1.00 65.33 H new ATOM 0 HG2 PRO A 15 7.408 -17.969 -10.623 1.00 11.41 H new ATOM 0 HG3 PRO A 15 7.102 -19.516 -11.387 1.00 11.41 H new ATOM 0 HD2 PRO A 15 7.246 -17.214 -12.835 1.00 53.12 H new ATOM 0 HD3 PRO A 15 6.205 -18.538 -13.321 1.00 53.12 H new ATOM 253 N LEU A 16 5.956 -15.579 -9.947 1.00 22.34 N ATOM 254 CA LEU A 16 6.263 -14.503 -9.011 1.00 1.11 C ATOM 255 C LEU A 16 5.000 -13.738 -8.627 1.00 62.50 C ATOM 256 O LEU A 16 4.671 -13.616 -7.447 1.00 54.11 O ATOM 257 CB LEU A 16 7.287 -13.545 -9.623 1.00 54.10 C ATOM 258 CG LEU A 16 8.129 -14.106 -10.769 1.00 50.44 C ATOM 259 CD1 LEU A 16 8.957 -13.004 -11.412 1.00 11.40 C ATOM 260 CD2 LEU A 16 9.027 -15.229 -10.271 1.00 41.45 C ATOM 0 H LEU A 16 6.687 -15.761 -10.635 1.00 22.34 H new ATOM 0 HA LEU A 16 6.684 -14.948 -8.109 1.00 1.11 H new ATOM 0 HB2 LEU A 16 6.759 -12.663 -9.985 1.00 54.10 H new ATOM 0 HB3 LEU A 16 7.960 -13.212 -8.833 1.00 54.10 H new ATOM 0 HG LEU A 16 7.456 -14.514 -11.523 1.00 50.44 H new ATOM 0 HD11 LEU A 16 9.550 -13.422 -12.226 1.00 11.40 H new ATOM 0 HD12 LEU A 16 8.294 -12.233 -11.805 1.00 11.40 H new ATOM 0 HD13 LEU A 16 9.621 -12.566 -10.667 1.00 11.40 H new ATOM 0 HD21 LEU A 16 9.619 -15.616 -11.100 1.00 41.45 H new ATOM 0 HD22 LEU A 16 9.693 -14.847 -9.497 1.00 41.45 H new ATOM 0 HD23 LEU A 16 8.413 -16.030 -9.858 1.00 41.45 H new ATOM 272 N PHE A 17 4.296 -13.228 -9.631 1.00 53.34 N ATOM 273 CA PHE A 17 3.068 -12.476 -9.399 1.00 73.13 C ATOM 274 C PHE A 17 1.930 -13.013 -10.263 1.00 20.01 C ATOM 275 O PHE A 17 0.907 -12.353 -10.441 1.00 60.44 O ATOM 276 CB PHE A 17 3.290 -10.991 -9.694 1.00 70.33 C ATOM 277 CG PHE A 17 3.921 -10.242 -8.556 1.00 1.12 C ATOM 278 CD1 PHE A 17 5.116 -10.674 -8.002 1.00 53.55 C ATOM 279 CD2 PHE A 17 3.319 -9.106 -8.039 1.00 23.04 C ATOM 280 CE1 PHE A 17 5.699 -9.986 -6.955 1.00 24.01 C ATOM 281 CE2 PHE A 17 3.898 -8.414 -6.992 1.00 24.34 C ATOM 282 CZ PHE A 17 5.089 -8.855 -6.448 1.00 62.53 C ATOM 0 H PHE A 17 4.554 -13.321 -10.613 1.00 53.34 H new ATOM 0 HA PHE A 17 2.792 -12.594 -8.351 1.00 73.13 H new ATOM 0 HB2 PHE A 17 3.922 -10.895 -10.577 1.00 70.33 H new ATOM 0 HB3 PHE A 17 2.332 -10.530 -9.936 1.00 70.33 H new ATOM 0 HD1 PHE A 17 5.597 -11.558 -8.393 1.00 53.55 H new ATOM 0 HD2 PHE A 17 2.387 -8.757 -8.459 1.00 23.04 H new ATOM 0 HE1 PHE A 17 6.631 -10.332 -6.533 1.00 24.01 H new ATOM 0 HE2 PHE A 17 3.420 -7.529 -6.599 1.00 24.34 H new ATOM 0 HZ PHE A 17 5.542 -8.317 -5.628 1.00 62.53 H new ATOM 292 N GLY A 18 2.118 -14.216 -10.797 1.00 75.04 N ATOM 293 CA GLY A 18 1.100 -14.822 -11.637 1.00 1.35 C ATOM 294 C GLY A 18 1.075 -16.333 -11.518 1.00 40.42 C ATOM 295 O GLY A 18 0.871 -16.873 -10.431 1.00 62.44 O ATOM 0 H GLY A 18 2.956 -14.782 -10.663 1.00 75.04 H new ATOM 0 HA2 GLY A 18 0.123 -14.423 -11.364 1.00 1.35 H new ATOM 0 HA3 GLY A 18 1.279 -14.545 -12.676 1.00 1.35 H new