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= -0.553 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 1.081 -6.029 -5.691 1.00 52.24 N ATOM 60 CA SER A 4 0.927 -6.806 -6.916 1.00 12.13 C ATOM 61 C SER A 4 1.095 -5.920 -8.146 1.00 53.33 C ATOM 62 O SER A 4 1.425 -6.401 -9.231 1.00 14.55 O ATOM 63 CB SER A 4 -0.444 -7.484 -6.945 1.00 71.41 C ATOM 64 OG SER A 4 -0.523 -8.518 -5.979 1.00 4.34 O ATOM 0 HA SER A 4 1.703 -7.571 -6.932 1.00 12.13 H new ATOM 0 HB2 SER A 4 -1.223 -6.745 -6.756 1.00 71.41 H new ATOM 0 HB3 SER A 4 -0.629 -7.895 -7.938 1.00 71.41 H new ATOM 0 HG SER A 4 -1.409 -8.934 -6.017 1.00 4.34 H new ATOM 70 N ARG A 5 0.865 -4.623 -7.969 1.00 42.34 N ATOM 71 CA ARG A 5 0.990 -3.669 -9.065 1.00 15.54 C ATOM 72 C ARG A 5 2.371 -3.755 -9.707 1.00 1.44 C ATOM 73 O ARG A 5 2.542 -3.433 -10.882 1.00 42.54 O ATOM 74 CB ARG A 5 0.737 -2.246 -8.561 1.00 61.12 C ATOM 75 CG ARG A 5 -0.736 -1.885 -8.470 1.00 15.11 C ATOM 76 CD ARG A 5 -1.226 -1.216 -9.745 1.00 10.55 C ATOM 77 NE ARG A 5 -1.843 0.081 -9.479 1.00 40.45 N ATOM 78 CZ ARG A 5 -3.029 0.226 -8.899 1.00 51.13 C ATOM 79 NH1 ARG A 5 -3.722 -0.840 -8.525 1.00 73.41 N ATOM 80 NH2 ARG A 5 -3.524 1.440 -8.692 1.00 21.32 N ATOM 0 H ARG A 5 0.591 -4.209 -7.078 1.00 42.34 H new ATOM 0 HA ARG A 5 0.243 -3.919 -9.818 1.00 15.54 H new ATOM 0 HB2 ARG A 5 1.192 -2.132 -7.577 1.00 61.12 H new ATOM 0 HB3 ARG A 5 1.235 -1.540 -9.226 1.00 61.12 H new ATOM 0 HG2 ARG A 5 -1.321 -2.785 -8.282 1.00 15.11 H new ATOM 0 HG3 ARG A 5 -0.897 -1.218 -7.623 1.00 15.11 H new ATOM 0 HD2 ARG A 5 -0.389 -1.086 -10.431 1.00 10.55 H new ATOM 0 HD3 ARG A 5 -1.947 -1.866 -10.242 1.00 10.55 H new ATOM 0 HE ARG A 5 -1.335 0.922 -9.754 1.00 40.45 H new ATOM 0 HH11 ARG A 5 -3.345 -1.775 -8.682 1.00 73.41 H new ATOM 0 HH12 ARG A 5 -4.633 -0.726 -8.080 1.00 73.41 H new ATOM 0 HH21 ARG A 5 -2.993 2.263 -8.978 1.00 21.32 H new ATOM 0 HH22 ARG A 5 -4.435 1.550 -8.247 1.00 21.32 H new ATOM 94 N VAL A 6 3.355 -4.191 -8.926 1.00 14.01 N ATOM 95 CA VAL A 6 4.721 -4.320 -9.418 1.00 21.12 C ATOM 96 C VAL A 6 4.819 -5.396 -10.494 1.00 15.14 C ATOM 97 O VAL A 6 5.826 -5.499 -11.193 1.00 54.02 O ATOM 98 CB VAL A 6 5.698 -4.660 -8.277 1.00 24.40 C ATOM 99 CG1 VAL A 6 7.138 -4.538 -8.753 1.00 10.14 C ATOM 100 CG2 VAL A 6 5.447 -3.762 -7.075 1.00 61.51 C ATOM 0 H VAL A 6 3.231 -4.461 -7.950 1.00 14.01 H new ATOM 0 HA VAL A 6 4.995 -3.356 -9.847 1.00 21.12 H new ATOM 0 HB VAL A 6 5.528 -5.692 -7.972 1.00 24.40 H new ATOM 0 HG11 VAL A 6 7.814 -4.782 -7.933 1.00 10.14 H new ATOM 0 HG12 VAL A 6 7.307 -5.227 -9.580 1.00 10.14 H new ATOM 0 HG13 VAL A 6 7.326 -3.517 -9.087 1.00 10.14 H new ATOM 0 HG21 VAL A 6 6.146 -4.016 -6.278 1.00 61.51 H new ATOM 0 HG22 VAL A 6 5.588 -2.720 -7.363 1.00 61.51 H new ATOM 0 HG23 VAL A 6 4.426 -3.905 -6.721 1.00 61.51 H new ATOM 110 N ALA A 7 3.764 -6.195 -10.620 1.00 64.34 N ATOM 111 CA ALA A 7 3.730 -7.262 -11.613 1.00 72.20 C ATOM 112 C ALA A 7 4.105 -6.739 -12.995 1.00 44.41 C ATOM 113 O ALA A 7 4.550 -7.497 -13.857 1.00 20.12 O ATOM 114 CB ALA A 7 2.352 -7.907 -11.647 1.00 41.21 C ATOM 0 H ALA A 7 2.923 -6.124 -10.048 1.00 64.34 H new ATOM 0 HA ALA A 7 4.465 -8.014 -11.327 1.00 72.20 H new ATOM 0 HB1 ALA A 7 2.341 -8.702 -12.393 1.00 41.21 H new ATOM 0 HB2 ALA A 7 2.122 -8.325 -10.667 1.00 41.21 H new ATOM 0 HB3 ALA A 7 1.605 -7.156 -11.906 1.00 41.21 H new ATOM 120 N ARG A 8 3.923 -5.438 -13.200 1.00 30.22 N ATOM 121 CA ARG A 8 4.241 -4.814 -14.478 1.00 40.04 C ATOM 122 C ARG A 8 5.633 -5.223 -14.952 1.00 33.22 C ATOM 123 O ARG A 8 5.919 -5.219 -16.148 1.00 74.34 O ATOM 124 CB ARG A 8 4.158 -3.291 -14.361 1.00 52.03 C ATOM 125 CG ARG A 8 2.906 -2.802 -13.651 1.00 23.24 C ATOM 126 CD ARG A 8 2.097 -1.863 -14.531 1.00 34.11 C ATOM 127 NE ARG A 8 2.543 -0.478 -14.409 1.00 42.13 N ATOM 128 CZ ARG A 8 2.187 0.324 -13.412 1.00 41.21 C ATOM 129 NH1 ARG A 8 1.384 -0.119 -12.455 1.00 20.12 N ATOM 130 NH2 ARG A 8 2.635 1.573 -13.371 1.00 31.41 N ATOM 0 H ARG A 8 3.557 -4.796 -12.497 1.00 30.22 H new ATOM 0 HA ARG A 8 3.511 -5.156 -15.212 1.00 40.04 H new ATOM 0 HB2 ARG A 8 5.035 -2.928 -13.825 1.00 52.03 H new ATOM 0 HB3 ARG A 8 4.192 -2.856 -15.360 1.00 52.03 H new ATOM 0 HG2 ARG A 8 2.291 -3.656 -13.366 1.00 23.24 H new ATOM 0 HG3 ARG A 8 3.185 -2.289 -12.731 1.00 23.24 H new ATOM 0 HD2 ARG A 8 2.179 -2.180 -15.571 1.00 34.11 H new ATOM 0 HD3 ARG A 8 1.043 -1.930 -14.260 1.00 34.11 H new ATOM 0 HE ARG A 8 3.162 -0.106 -15.129 1.00 42.13 H new ATOM 0 HH11 ARG A 8 1.038 -1.078 -12.483 1.00 20.12 H new ATOM 0 HH12 ARG A 8 1.112 0.499 -11.691 1.00 20.12 H new ATOM 0 HH21 ARG A 8 3.253 1.917 -14.106 1.00 31.41 H new ATOM 0 HH22 ARG A 8 2.361 2.188 -12.605 1.00 31.41 H new ATOM 144 N GLY A 9 6.495 -5.576 -14.003 1.00 43.42 N ATOM 145 CA GLY A 9 7.847 -5.982 -14.343 1.00 15.40 C ATOM 146 C GLY A 9 7.882 -6.991 -15.474 1.00 13.35 C ATOM 147 O GLY A 9 8.669 -6.856 -16.410 1.00 24.21 O ATOM 0 H GLY A 9 6.282 -5.588 -13.006 1.00 43.42 H new ATOM 0 HA2 GLY A 9 8.427 -5.103 -14.626 1.00 15.40 H new ATOM 0 HA3 GLY A 9 8.327 -6.410 -13.463 1.00 15.40 H new ATOM 151 N TRP A 10 7.028 -8.004 -15.386 1.00 60.21 N ATOM 152 CA TRP A 10 6.966 -9.042 -16.410 1.00 1.53 C ATOM 153 C TRP A 10 5.543 -9.207 -16.931 1.00 60.23 C ATOM 154 O TRP A 10 4.919 -8.245 -17.376 1.00 51.12 O ATOM 155 CB TRP A 10 7.475 -10.371 -15.849 1.00 42.45 C ATOM 156 CG TRP A 10 6.957 -10.674 -14.476 1.00 40.22 C ATOM 157 CD1 TRP A 10 6.023 -11.612 -14.141 1.00 54.14 C ATOM 158 CD2 TRP A 10 7.343 -10.035 -13.254 1.00 71.13 C ATOM 159 NE1 TRP A 10 5.804 -11.595 -12.785 1.00 3.31 N ATOM 160 CE2 TRP A 10 6.603 -10.637 -12.218 1.00 13.12 C ATOM 161 CE3 TRP A 10 8.243 -9.015 -12.935 1.00 31.05 C ATOM 162 CZ2 TRP A 10 6.736 -10.250 -10.887 1.00 53.00 C ATOM 163 CZ3 TRP A 10 8.373 -8.632 -11.613 1.00 45.03 C ATOM 164 CH2 TRP A 10 7.624 -9.249 -10.603 1.00 0.34 C ATOM 0 H TRP A 10 6.369 -8.129 -14.617 1.00 60.21 H new ATOM 0 HA TRP A 10 7.604 -8.738 -17.240 1.00 1.53 H new ATOM 0 HB2 TRP A 10 7.186 -11.176 -16.524 1.00 42.45 H new ATOM 0 HB3 TRP A 10 8.565 -10.352 -15.822 1.00 42.45 H new ATOM 0 HD1 TRP A 10 5.529 -12.271 -14.840 1.00 54.14 H new ATOM 0 HE1 TRP A 10 5.153 -12.198 -12.282 1.00 3.31 H new ATOM 0 HE3 TRP A 10 8.826 -8.535 -13.707 1.00 31.05 H new ATOM 0 HZ2 TRP A 10 6.159 -10.723 -10.107 1.00 53.00 H new ATOM 0 HZ3 TRP A 10 9.064 -7.843 -11.355 1.00 45.03 H new ATOM 0 HH2 TRP A 10 7.750 -8.928 -9.580 1.00 0.34 H new ATOM 175 N GLY A 11 5.035 -10.435 -16.873 1.00 50.34 N ATOM 176 CA GLY A 11 3.689 -10.703 -17.343 1.00 75.15 C ATOM 177 C GLY A 11 2.857 -11.456 -16.323 1.00 45.43 C ATOM 178 O GLY A 11 2.675 -10.992 -15.198 1.00 0.24 O ATOM 0 H GLY A 11 5.532 -11.248 -16.509 1.00 50.34 H new ATOM 0 HA2 GLY A 11 3.197 -9.760 -17.584 1.00 75.15 H new ATOM 0 HA3 GLY A 11 3.738 -11.282 -18.265 1.00 75.15 H new ATOM 182 N ARG A 12 2.351 -12.619 -16.717 1.00 70.44 N ATOM 183 CA ARG A 12 1.532 -13.436 -15.830 1.00 21.22 C ATOM 184 C ARG A 12 2.096 -14.850 -15.717 1.00 52.34 C ATOM 185 O ARG A 12 1.987 -15.492 -14.673 1.00 23.03 O ATOM 186 CB ARG A 12 0.090 -13.490 -16.337 1.00 12.41 C ATOM 187 CG ARG A 12 -0.021 -13.591 -17.849 1.00 65.35 C ATOM 188 CD ARG A 12 -1.428 -13.973 -18.281 1.00 1.31 C ATOM 189 NE ARG A 12 -2.412 -12.966 -17.891 1.00 23.44 N ATOM 190 CZ ARG A 12 -2.598 -11.827 -18.548 1.00 21.05 C ATOM 191 NH1 ARG A 12 -1.871 -11.551 -19.622 1.00 13.13 N ATOM 192 NH2 ARG A 12 -3.513 -10.961 -18.131 1.00 21.24 N ATOM 0 H ARG A 12 2.494 -13.017 -17.645 1.00 70.44 H new ATOM 0 HA ARG A 12 1.545 -12.978 -14.841 1.00 21.22 H new ATOM 0 HB2 ARG A 12 -0.413 -14.346 -15.886 1.00 12.41 H new ATOM 0 HB3 ARG A 12 -0.438 -12.597 -16.001 1.00 12.41 H new ATOM 0 HG2 ARG A 12 0.252 -12.637 -18.299 1.00 65.35 H new ATOM 0 HG3 ARG A 12 0.688 -14.332 -18.218 1.00 65.35 H new ATOM 0 HD2 ARG A 12 -1.452 -14.104 -19.363 1.00 1.31 H new ATOM 0 HD3 ARG A 12 -1.696 -14.932 -17.838 1.00 1.31 H new ATOM 0 HE ARG A 12 -2.988 -13.148 -17.069 1.00 23.44 H new ATOM 0 HH11 ARG A 12 -1.167 -12.214 -19.945 1.00 13.13 H new ATOM 0 HH12 ARG A 12 -2.016 -10.675 -20.125 1.00 13.13 H new ATOM 0 HH21 ARG A 12 -4.074 -11.170 -17.305 1.00 21.24 H new ATOM 0 HH22 ARG A 12 -3.655 -10.086 -18.636 1.00 21.24 H new ATOM 206 N LYS A 13 2.698 -15.329 -16.801 1.00 12.23 N ATOM 207 CA LYS A 13 3.280 -16.666 -16.825 1.00 54.52 C ATOM 208 C LYS A 13 4.177 -16.890 -15.613 1.00 23.54 C ATOM 209 O LYS A 13 4.380 -18.026 -15.181 1.00 12.03 O ATOM 210 CB LYS A 13 4.082 -16.871 -18.112 1.00 72.41 C ATOM 211 CG LYS A 13 4.778 -15.614 -18.603 1.00 15.31 C ATOM 212 CD LYS A 13 5.740 -15.916 -19.739 1.00 72.14 C ATOM 213 CE LYS A 13 5.226 -15.374 -21.064 1.00 52.32 C ATOM 214 NZ LYS A 13 5.313 -16.388 -22.150 1.00 64.55 N ATOM 0 H LYS A 13 2.795 -14.811 -17.674 1.00 12.23 H new ATOM 0 HA LYS A 13 2.467 -17.391 -16.791 1.00 54.52 H new ATOM 0 HB2 LYS A 13 4.828 -17.648 -17.945 1.00 72.41 H new ATOM 0 HB3 LYS A 13 3.413 -17.234 -18.893 1.00 72.41 H new ATOM 0 HG2 LYS A 13 4.033 -14.892 -18.938 1.00 15.31 H new ATOM 0 HG3 LYS A 13 5.321 -15.152 -17.778 1.00 15.31 H new ATOM 0 HD2 LYS A 13 6.714 -15.478 -19.519 1.00 72.14 H new ATOM 0 HD3 LYS A 13 5.885 -16.993 -19.817 1.00 72.14 H new ATOM 0 HE2 LYS A 13 4.190 -15.054 -20.948 1.00 52.32 H new ATOM 0 HE3 LYS A 13 5.803 -14.492 -21.344 1.00 52.32 H new ATOM 0 HZ1 LYS A 13 4.953 -15.979 -23.036 1.00 64.55 H new ATOM 0 HZ2 LYS A 13 6.304 -16.675 -22.278 1.00 64.55 H new ATOM 0 HZ3 LYS A 13 4.742 -17.219 -21.895 1.00 64.55 H new ATOM 228 N CYS A 14 4.711 -15.803 -15.068 1.00 30.04 N ATOM 229 CA CYS A 14 5.587 -15.882 -13.904 1.00 34.13 C ATOM 230 C CYS A 14 4.773 -15.962 -12.616 1.00 24.31 C ATOM 231 O CYS A 14 3.817 -15.215 -12.409 1.00 73.43 O ATOM 232 CB CYS A 14 6.519 -14.671 -13.858 1.00 1.21 C ATOM 233 SG CYS A 14 8.274 -15.094 -13.755 1.00 0.42 S ATOM 0 H CYS A 14 4.553 -14.856 -15.413 1.00 30.04 H new ATOM 0 HA CYS A 14 6.186 -16.789 -13.991 1.00 34.13 H new ATOM 0 HB2 CYS A 14 6.354 -14.065 -14.749 1.00 1.21 H new ATOM 0 HB3 CYS A 14 6.254 -14.054 -12.999 1.00 1.21 H new ATOM 0 HG CYS A 14 8.990 -14.024 -13.936 1.00 0.42 H new ATOM 239 N PRO A 15 5.160 -16.891 -11.729 1.00 10.25 N ATOM 240 CA PRO A 15 4.479 -17.092 -10.446 1.00 4.22 C ATOM 241 C PRO A 15 4.708 -15.933 -9.481 1.00 33.42 C ATOM 242 O PRO A 15 3.829 -15.588 -8.690 1.00 34.30 O ATOM 243 CB PRO A 15 5.117 -18.373 -9.903 1.00 74.42 C ATOM 244 CG PRO A 15 6.459 -18.431 -10.547 1.00 72.21 C ATOM 245 CD PRO A 15 6.292 -17.816 -11.909 1.00 14.32 C ATOM 0 HA PRO A 15 3.397 -17.155 -10.564 1.00 4.22 H new ATOM 0 HB2 PRO A 15 5.200 -18.344 -8.817 1.00 74.42 H new ATOM 0 HB3 PRO A 15 4.520 -19.250 -10.153 1.00 74.42 H new ATOM 0 HG2 PRO A 15 7.197 -17.885 -9.960 1.00 72.21 H new ATOM 0 HG3 PRO A 15 6.811 -19.460 -10.624 1.00 72.21 H new ATOM 0 HD2 PRO A 15 7.193 -17.291 -12.226 1.00 14.32 H new ATOM 0 HD3 PRO A 15 6.078 -18.570 -12.667 1.00 14.32 H new ATOM 253 N LEU A 16 5.892 -15.336 -9.551 1.00 22.25 N ATOM 254 CA LEU A 16 6.236 -14.215 -8.683 1.00 20.13 C ATOM 255 C LEU A 16 5.014 -13.344 -8.408 1.00 62.14 C ATOM 256 O LEU A 16 4.657 -13.102 -7.255 1.00 63.51 O ATOM 257 CB LEU A 16 7.344 -13.374 -9.319 1.00 10.45 C ATOM 258 CG LEU A 16 8.192 -14.073 -10.381 1.00 71.05 C ATOM 259 CD1 LEU A 16 9.126 -13.081 -11.057 1.00 54.04 C ATOM 260 CD2 LEU A 16 8.983 -15.218 -9.765 1.00 12.53 C ATOM 0 H LEU A 16 6.630 -15.609 -10.200 1.00 22.25 H new ATOM 0 HA LEU A 16 6.593 -14.617 -7.735 1.00 20.13 H new ATOM 0 HB2 LEU A 16 6.890 -12.491 -9.769 1.00 10.45 H new ATOM 0 HB3 LEU A 16 8.006 -13.023 -8.527 1.00 10.45 H new ATOM 0 HG LEU A 16 7.524 -14.485 -11.137 1.00 71.05 H new ATOM 0 HD11 LEU A 16 9.722 -13.597 -11.810 1.00 54.04 H new ATOM 0 HD12 LEU A 16 8.539 -12.296 -11.534 1.00 54.04 H new ATOM 0 HD13 LEU A 16 9.787 -12.638 -10.312 1.00 54.04 H new ATOM 0 HD21 LEU A 16 9.581 -15.704 -10.536 1.00 12.53 H new ATOM 0 HD22 LEU A 16 9.641 -14.829 -8.988 1.00 12.53 H new ATOM 0 HD23 LEU A 16 8.295 -15.942 -9.329 1.00 12.53 H new ATOM 272 N PHE A 17 4.375 -12.877 -9.476 1.00 4.11 N ATOM 273 CA PHE A 17 3.192 -12.034 -9.351 1.00 2.35 C ATOM 274 C PHE A 17 2.043 -12.581 -10.192 1.00 13.13 C ATOM 275 O PHE A 17 1.059 -11.887 -10.445 1.00 44.45 O ATOM 276 CB PHE A 17 3.514 -10.600 -9.777 1.00 61.04 C ATOM 277 CG PHE A 17 4.159 -9.783 -8.695 1.00 14.53 C ATOM 278 CD1 PHE A 17 3.639 -8.549 -8.337 1.00 73.02 C ATOM 279 CD2 PHE A 17 5.285 -10.247 -8.035 1.00 31.40 C ATOM 280 CE1 PHE A 17 4.229 -7.794 -7.341 1.00 22.40 C ATOM 281 CE2 PHE A 17 5.879 -9.497 -7.038 1.00 24.52 C ATOM 282 CZ PHE A 17 5.352 -8.269 -6.691 1.00 53.13 C ATOM 0 H PHE A 17 4.657 -13.068 -10.437 1.00 4.11 H new ATOM 0 HA PHE A 17 2.885 -12.034 -8.305 1.00 2.35 H new ATOM 0 HB2 PHE A 17 4.175 -10.627 -10.644 1.00 61.04 H new ATOM 0 HB3 PHE A 17 2.594 -10.108 -10.093 1.00 61.04 H new ATOM 0 HD1 PHE A 17 2.762 -8.173 -8.843 1.00 73.02 H new ATOM 0 HD2 PHE A 17 5.703 -11.206 -8.303 1.00 31.40 H new ATOM 0 HE1 PHE A 17 3.813 -6.835 -7.071 1.00 22.40 H new ATOM 0 HE2 PHE A 17 6.756 -9.871 -6.530 1.00 24.52 H new ATOM 0 HZ PHE A 17 5.816 -7.681 -5.913 1.00 53.13 H new ATOM 292 N GLY A 18 2.175 -13.832 -10.622 1.00 23.00 N ATOM 293 CA GLY A 18 1.142 -14.452 -11.431 1.00 12.25 C ATOM 294 C GLY A 18 0.726 -13.586 -12.603 1.00 61.24 C ATOM 295 O GLY A 18 -0.167 -13.952 -13.367 1.00 54.30 O ATOM 0 H GLY A 18 2.979 -14.427 -10.424 1.00 23.00 H new ATOM 0 HA2 GLY A 18 1.502 -15.411 -11.802 1.00 12.25 H new ATOM 0 HA3 GLY A 18 0.271 -14.658 -10.808 1.00 12.25 H new