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= -0.555 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.694 -5.980 -5.501 1.00 30.22 N ATOM 60 CA SER A 4 0.525 -6.787 -6.704 1.00 12.31 C ATOM 61 C SER A 4 0.652 -5.926 -7.957 1.00 50.01 C ATOM 62 O SER A 4 1.004 -6.419 -9.029 1.00 11.01 O ATOM 63 CB SER A 4 -0.836 -7.486 -6.688 1.00 2.15 C ATOM 64 OG SER A 4 -0.866 -8.521 -5.720 1.00 64.24 O ATOM 0 HA SER A 4 1.312 -7.541 -6.720 1.00 12.31 H new ATOM 0 HB2 SER A 4 -1.619 -6.759 -6.472 1.00 2.15 H new ATOM 0 HB3 SER A 4 -1.048 -7.900 -7.674 1.00 2.15 H new ATOM 0 HG SER A 4 -1.747 -8.951 -5.728 1.00 64.24 H new ATOM 70 N ARG A 5 0.363 -4.637 -7.814 1.00 11.33 N ATOM 71 CA ARG A 5 0.443 -3.707 -8.933 1.00 42.44 C ATOM 72 C ARG A 5 1.820 -3.762 -9.588 1.00 44.42 C ATOM 73 O ARG A 5 1.968 -3.465 -10.774 1.00 30.40 O ATOM 74 CB ARG A 5 0.147 -2.281 -8.462 1.00 62.55 C ATOM 75 CG ARG A 5 -1.335 -1.947 -8.427 1.00 31.31 C ATOM 76 CD ARG A 5 -1.569 -0.446 -8.490 1.00 74.11 C ATOM 77 NE ARG A 5 -2.306 -0.057 -9.690 1.00 21.13 N ATOM 78 CZ ARG A 5 -3.621 -0.190 -9.820 1.00 71.00 C ATOM 79 NH1 ARG A 5 -4.341 -0.699 -8.830 1.00 23.14 N ATOM 80 NH2 ARG A 5 -4.219 0.187 -10.943 1.00 13.12 N ATOM 0 H ARG A 5 0.071 -4.213 -6.933 1.00 11.33 H new ATOM 0 HA ARG A 5 -0.304 -4.001 -9.671 1.00 42.44 H new ATOM 0 HB2 ARG A 5 0.566 -2.142 -7.465 1.00 62.55 H new ATOM 0 HB3 ARG A 5 0.654 -1.577 -9.122 1.00 62.55 H new ATOM 0 HG2 ARG A 5 -1.838 -2.430 -9.265 1.00 31.31 H new ATOM 0 HG3 ARG A 5 -1.778 -2.348 -7.515 1.00 31.31 H new ATOM 0 HD2 ARG A 5 -2.122 -0.128 -7.606 1.00 74.11 H new ATOM 0 HD3 ARG A 5 -0.610 0.072 -8.470 1.00 74.11 H new ATOM 0 HE ARG A 5 -1.782 0.338 -10.471 1.00 21.13 H new ATOM 0 HH11 ARG A 5 -3.885 -0.990 -7.965 1.00 23.14 H new ATOM 0 HH12 ARG A 5 -5.351 -0.800 -8.933 1.00 23.14 H new ATOM 0 HH21 ARG A 5 -3.669 0.579 -11.707 1.00 13.12 H new ATOM 0 HH22 ARG A 5 -5.229 0.085 -11.042 1.00 13.12 H new ATOM 94 N VAL A 6 2.827 -4.142 -8.807 1.00 75.33 N ATOM 95 CA VAL A 6 4.192 -4.237 -9.311 1.00 14.23 C ATOM 96 C VAL A 6 4.298 -5.279 -10.419 1.00 13.52 C ATOM 97 O VAL A 6 5.270 -5.301 -11.172 1.00 64.12 O ATOM 98 CB VAL A 6 5.181 -4.597 -8.186 1.00 52.43 C ATOM 99 CG1 VAL A 6 6.615 -4.410 -8.657 1.00 2.11 C ATOM 100 CG2 VAL A 6 4.905 -3.760 -6.946 1.00 54.23 C ATOM 0 H VAL A 6 2.723 -4.389 -7.823 1.00 75.33 H new ATOM 0 HA VAL A 6 4.450 -3.257 -9.713 1.00 14.23 H new ATOM 0 HB VAL A 6 5.043 -5.646 -7.926 1.00 52.43 H new ATOM 0 HG11 VAL A 6 7.300 -4.669 -7.850 1.00 2.11 H new ATOM 0 HG12 VAL A 6 6.804 -5.056 -9.514 1.00 2.11 H new ATOM 0 HG13 VAL A 6 6.771 -3.370 -8.945 1.00 2.11 H new ATOM 0 HG21 VAL A 6 5.613 -4.028 -6.161 1.00 54.23 H new ATOM 0 HG22 VAL A 6 5.015 -2.703 -7.189 1.00 54.23 H new ATOM 0 HG23 VAL A 6 3.889 -3.949 -6.598 1.00 54.23 H new ATOM 110 N ALA A 7 3.290 -6.140 -10.512 1.00 50.11 N ATOM 111 CA ALA A 7 3.268 -7.183 -11.530 1.00 25.11 C ATOM 112 C ALA A 7 3.542 -6.605 -12.914 1.00 72.13 C ATOM 113 O ALA A 7 3.988 -7.314 -13.816 1.00 62.22 O ATOM 114 CB ALA A 7 1.931 -7.909 -11.513 1.00 44.04 C ATOM 0 H ALA A 7 2.478 -6.136 -9.895 1.00 50.11 H new ATOM 0 HA ALA A 7 4.059 -7.897 -11.301 1.00 25.11 H new ATOM 0 HB1 ALA A 7 1.929 -8.685 -12.278 1.00 44.04 H new ATOM 0 HB2 ALA A 7 1.776 -8.364 -10.535 1.00 44.04 H new ATOM 0 HB3 ALA A 7 1.129 -7.199 -11.714 1.00 44.04 H new ATOM 120 N ARG A 8 3.270 -5.314 -13.076 1.00 24.14 N ATOM 121 CA ARG A 8 3.485 -4.642 -14.351 1.00 44.22 C ATOM 122 C ARG A 8 4.880 -4.940 -14.895 1.00 35.40 C ATOM 123 O ARG A 8 5.114 -4.875 -16.101 1.00 11.51 O ATOM 124 CB ARG A 8 3.301 -3.131 -14.193 1.00 74.44 C ATOM 125 CG ARG A 8 3.974 -2.562 -12.955 1.00 54.44 C ATOM 126 CD ARG A 8 4.863 -1.377 -13.300 1.00 60.21 C ATOM 127 NE ARG A 8 6.034 -1.301 -12.431 1.00 1.12 N ATOM 128 CZ ARG A 8 6.774 -0.207 -12.290 1.00 24.15 C ATOM 129 NH1 ARG A 8 6.466 0.897 -12.956 1.00 64.45 N ATOM 130 NH2 ARG A 8 7.825 -0.216 -11.479 1.00 42.23 N ATOM 0 H ARG A 8 2.900 -4.713 -12.340 1.00 24.14 H new ATOM 0 HA ARG A 8 2.748 -5.019 -15.060 1.00 44.22 H new ATOM 0 HB2 ARG A 8 3.700 -2.631 -15.075 1.00 74.44 H new ATOM 0 HB3 ARG A 8 2.235 -2.905 -14.153 1.00 74.44 H new ATOM 0 HG2 ARG A 8 3.215 -2.252 -12.237 1.00 54.44 H new ATOM 0 HG3 ARG A 8 4.570 -3.338 -12.474 1.00 54.44 H new ATOM 0 HD2 ARG A 8 5.186 -1.456 -14.338 1.00 60.21 H new ATOM 0 HD3 ARG A 8 4.288 -0.455 -13.215 1.00 60.21 H new ATOM 0 HE ARG A 8 6.298 -2.133 -11.904 1.00 1.12 H new ATOM 0 HH11 ARG A 8 5.659 0.908 -13.579 1.00 64.45 H new ATOM 0 HH12 ARG A 8 7.036 1.735 -12.845 1.00 64.45 H new ATOM 0 HH21 ARG A 8 8.064 -1.063 -10.964 1.00 42.23 H new ATOM 0 HH22 ARG A 8 8.393 0.624 -11.371 1.00 42.23 H new ATOM 144 N GLY A 9 5.802 -5.269 -13.996 1.00 3.34 N ATOM 145 CA GLY A 9 7.161 -5.572 -14.404 1.00 45.31 C ATOM 146 C GLY A 9 7.215 -6.559 -15.553 1.00 21.32 C ATOM 147 O GLY A 9 7.951 -6.358 -16.519 1.00 55.22 O ATOM 0 H GLY A 9 5.632 -5.331 -12.992 1.00 3.34 H new ATOM 0 HA2 GLY A 9 7.663 -4.650 -14.697 1.00 45.31 H new ATOM 0 HA3 GLY A 9 7.710 -5.978 -13.554 1.00 45.31 H new ATOM 151 N TRP A 10 6.436 -7.630 -15.447 1.00 41.42 N ATOM 152 CA TRP A 10 6.399 -8.653 -16.485 1.00 65.44 C ATOM 153 C TRP A 10 4.970 -8.904 -16.953 1.00 10.40 C ATOM 154 O TRP A 10 4.267 -7.977 -17.353 1.00 73.15 O ATOM 155 CB TRP A 10 7.015 -9.955 -15.969 1.00 45.31 C ATOM 156 CG TRP A 10 6.576 -10.310 -14.581 1.00 72.20 C ATOM 157 CD1 TRP A 10 5.721 -11.313 -14.224 1.00 34.31 C ATOM 158 CD2 TRP A 10 6.968 -9.663 -13.366 1.00 24.24 C ATOM 159 NE1 TRP A 10 5.558 -11.329 -12.860 1.00 12.24 N ATOM 160 CE2 TRP A 10 6.313 -10.327 -12.310 1.00 23.11 C ATOM 161 CE3 TRP A 10 7.811 -8.589 -13.066 1.00 71.41 C ATOM 162 CZ2 TRP A 10 6.475 -9.950 -10.980 1.00 1.25 C ATOM 163 CZ3 TRP A 10 7.970 -8.216 -11.745 1.00 41.12 C ATOM 164 CH2 TRP A 10 7.306 -8.895 -10.715 1.00 53.02 C ATOM 0 H TRP A 10 5.822 -7.812 -14.653 1.00 41.42 H new ATOM 0 HA TRP A 10 6.981 -8.294 -17.334 1.00 65.44 H new ATOM 0 HB2 TRP A 10 6.749 -10.767 -16.645 1.00 45.31 H new ATOM 0 HB3 TRP A 10 8.101 -9.867 -15.988 1.00 45.31 H new ATOM 0 HD1 TRP A 10 5.243 -11.994 -14.913 1.00 34.31 H new ATOM 0 HE1 TRP A 10 4.970 -11.981 -12.341 1.00 12.24 H new ATOM 0 HE3 TRP A 10 8.329 -8.060 -13.853 1.00 71.41 H new ATOM 0 HZ2 TRP A 10 5.963 -10.472 -10.185 1.00 1.25 H new ATOM 0 HZ3 TRP A 10 8.618 -7.386 -11.502 1.00 41.12 H new ATOM 0 HH2 TRP A 10 7.453 -8.580 -9.692 1.00 53.02 H new ATOM 175 N GLY A 11 4.546 -10.163 -16.899 1.00 52.31 N ATOM 176 CA GLY A 11 3.201 -10.511 -17.320 1.00 65.23 C ATOM 177 C GLY A 11 2.469 -11.345 -16.289 1.00 34.44 C ATOM 178 O GLY A 11 2.301 -10.923 -15.144 1.00 52.15 O ATOM 0 H GLY A 11 5.109 -10.948 -16.572 1.00 52.31 H new ATOM 0 HA2 GLY A 11 2.636 -9.599 -17.512 1.00 65.23 H new ATOM 0 HA3 GLY A 11 3.249 -11.061 -18.260 1.00 65.23 H new ATOM 182 N ARG A 12 2.029 -12.533 -16.693 1.00 44.34 N ATOM 183 CA ARG A 12 1.308 -13.427 -15.796 1.00 53.12 C ATOM 184 C ARG A 12 1.980 -14.795 -15.735 1.00 63.24 C ATOM 185 O ARG A 12 1.955 -15.466 -14.704 1.00 22.44 O ATOM 186 CB ARG A 12 -0.144 -13.580 -16.254 1.00 30.24 C ATOM 187 CG ARG A 12 -0.303 -13.644 -17.764 1.00 32.02 C ATOM 188 CD ARG A 12 -1.672 -14.177 -18.158 1.00 0.23 C ATOM 189 NE ARG A 12 -1.586 -15.175 -19.220 1.00 62.20 N ATOM 190 CZ ARG A 12 -2.635 -15.604 -19.912 1.00 72.42 C ATOM 191 NH1 ARG A 12 -3.844 -15.124 -19.655 1.00 72.53 N ATOM 192 NH2 ARG A 12 -2.476 -16.515 -20.864 1.00 34.20 N ATOM 0 H ARG A 12 2.160 -12.898 -17.636 1.00 44.34 H new ATOM 0 HA ARG A 12 1.324 -12.990 -14.798 1.00 53.12 H new ATOM 0 HB2 ARG A 12 -0.561 -14.486 -15.815 1.00 30.24 H new ATOM 0 HB3 ARG A 12 -0.727 -12.742 -15.871 1.00 30.24 H new ATOM 0 HG2 ARG A 12 -0.163 -12.650 -18.188 1.00 32.02 H new ATOM 0 HG3 ARG A 12 0.473 -14.283 -18.186 1.00 32.02 H new ATOM 0 HD2 ARG A 12 -2.154 -14.617 -17.285 1.00 0.23 H new ATOM 0 HD3 ARG A 12 -2.302 -13.351 -18.487 1.00 0.23 H new ATOM 0 HE ARG A 12 -0.670 -15.564 -19.443 1.00 62.20 H new ATOM 0 HH11 ARG A 12 -3.970 -14.424 -18.924 1.00 72.53 H new ATOM 0 HH12 ARG A 12 -4.648 -15.455 -20.188 1.00 72.53 H new ATOM 0 HH21 ARG A 12 -1.547 -16.886 -21.065 1.00 34.20 H new ATOM 0 HH22 ARG A 12 -3.282 -16.844 -21.395 1.00 34.20 H new ATOM 206 N LYS A 13 2.581 -15.203 -16.848 1.00 71.32 N ATOM 207 CA LYS A 13 3.261 -16.491 -16.923 1.00 3.21 C ATOM 208 C LYS A 13 4.205 -16.677 -15.739 1.00 50.11 C ATOM 209 O LYS A 13 4.497 -17.804 -15.337 1.00 51.02 O ATOM 210 CB LYS A 13 4.043 -16.603 -18.234 1.00 55.41 C ATOM 211 CG LYS A 13 4.642 -15.287 -18.699 1.00 51.31 C ATOM 212 CD LYS A 13 5.591 -15.489 -19.869 1.00 13.43 C ATOM 213 CE LYS A 13 4.907 -15.203 -21.197 1.00 33.11 C ATOM 214 NZ LYS A 13 5.664 -14.210 -22.009 1.00 32.44 N ATOM 0 H LYS A 13 2.611 -14.660 -17.711 1.00 71.32 H new ATOM 0 HA LYS A 13 2.505 -17.275 -16.890 1.00 3.21 H new ATOM 0 HB2 LYS A 13 4.843 -17.333 -18.109 1.00 55.41 H new ATOM 0 HB3 LYS A 13 3.381 -16.986 -19.011 1.00 55.41 H new ATOM 0 HG2 LYS A 13 3.843 -14.605 -18.991 1.00 51.31 H new ATOM 0 HG3 LYS A 13 5.176 -14.817 -17.873 1.00 51.31 H new ATOM 0 HD2 LYS A 13 6.455 -14.834 -19.755 1.00 13.43 H new ATOM 0 HD3 LYS A 13 5.964 -16.513 -19.864 1.00 13.43 H new ATOM 0 HE2 LYS A 13 4.805 -16.131 -21.760 1.00 33.11 H new ATOM 0 HE3 LYS A 13 3.900 -14.830 -21.013 1.00 33.11 H new ATOM 0 HZ1 LYS A 13 5.165 -14.042 -22.906 1.00 32.44 H new ATOM 0 HZ2 LYS A 13 5.739 -13.316 -21.483 1.00 32.44 H new ATOM 0 HZ3 LYS A 13 6.617 -14.577 -22.206 1.00 32.44 H new ATOM 228 N CYS A 14 4.677 -15.566 -15.185 1.00 22.14 N ATOM 229 CA CYS A 14 5.588 -15.607 -14.046 1.00 33.42 C ATOM 230 C CYS A 14 4.817 -15.763 -12.739 1.00 11.31 C ATOM 231 O CYS A 14 3.812 -15.093 -12.499 1.00 73.51 O ATOM 232 CB CYS A 14 6.440 -14.338 -14.002 1.00 21.35 C ATOM 233 SG CYS A 14 8.221 -14.647 -13.937 1.00 55.14 S ATOM 0 H CYS A 14 4.444 -14.626 -15.506 1.00 22.14 H new ATOM 0 HA CYS A 14 6.242 -16.471 -14.166 1.00 33.42 H new ATOM 0 HB2 CYS A 14 6.219 -13.734 -14.882 1.00 21.35 H new ATOM 0 HB3 CYS A 14 6.152 -13.750 -13.131 1.00 21.35 H new ATOM 0 HG CYS A 14 8.862 -13.531 -14.118 1.00 55.14 H new ATOM 239 N PRO A 15 5.296 -16.668 -11.873 1.00 3.21 N ATOM 240 CA PRO A 15 4.667 -16.933 -10.576 1.00 31.41 C ATOM 241 C PRO A 15 4.831 -15.771 -9.603 1.00 2.21 C ATOM 242 O PRO A 15 3.941 -15.490 -8.799 1.00 23.44 O ATOM 243 CB PRO A 15 5.414 -18.168 -10.065 1.00 41.21 C ATOM 244 CG PRO A 15 6.739 -18.116 -10.743 1.00 64.04 C ATOM 245 CD PRO A 15 6.490 -17.501 -12.093 1.00 22.31 C ATOM 0 HA PRO A 15 3.590 -17.076 -10.667 1.00 31.41 H new ATOM 0 HB2 PRO A 15 5.523 -18.144 -8.981 1.00 41.21 H new ATOM 0 HB3 PRO A 15 4.879 -19.085 -10.312 1.00 41.21 H new ATOM 0 HG2 PRO A 15 7.448 -17.521 -10.168 1.00 64.04 H new ATOM 0 HG3 PRO A 15 7.166 -19.114 -10.842 1.00 64.04 H new ATOM 0 HD2 PRO A 15 7.340 -16.905 -12.426 1.00 22.31 H new ATOM 0 HD3 PRO A 15 6.315 -18.261 -12.855 1.00 22.31 H new ATOM 253 N LEU A 16 5.973 -15.097 -9.681 1.00 43.01 N ATOM 254 CA LEU A 16 6.254 -13.963 -8.807 1.00 61.22 C ATOM 255 C LEU A 16 4.980 -13.182 -8.502 1.00 70.12 C ATOM 256 O LEU A 16 4.623 -12.986 -7.340 1.00 53.24 O ATOM 257 CB LEU A 16 7.289 -13.041 -9.453 1.00 4.52 C ATOM 258 CG LEU A 16 8.162 -13.668 -10.540 1.00 25.11 C ATOM 259 CD1 LEU A 16 9.005 -12.605 -11.228 1.00 32.01 C ATOM 260 CD2 LEU A 16 9.049 -14.755 -9.950 1.00 45.03 C ATOM 0 H LEU A 16 6.720 -15.316 -10.341 1.00 43.01 H new ATOM 0 HA LEU A 16 6.655 -14.348 -7.869 1.00 61.22 H new ATOM 0 HB2 LEU A 16 6.766 -12.186 -9.883 1.00 4.52 H new ATOM 0 HB3 LEU A 16 7.941 -12.655 -8.670 1.00 4.52 H new ATOM 0 HG LEU A 16 7.510 -14.123 -11.285 1.00 25.11 H new ATOM 0 HD11 LEU A 16 9.620 -13.070 -11.998 1.00 32.01 H new ATOM 0 HD12 LEU A 16 8.352 -11.862 -11.685 1.00 32.01 H new ATOM 0 HD13 LEU A 16 9.649 -12.120 -10.494 1.00 32.01 H new ATOM 0 HD21 LEU A 16 9.664 -15.191 -10.738 1.00 45.03 H new ATOM 0 HD22 LEU A 16 9.693 -14.323 -9.184 1.00 45.03 H new ATOM 0 HD23 LEU A 16 8.426 -15.531 -9.505 1.00 45.03 H new ATOM 272 N PHE A 17 4.297 -12.740 -9.553 1.00 61.21 N ATOM 273 CA PHE A 17 3.061 -11.982 -9.398 1.00 5.51 C ATOM 274 C PHE A 17 1.947 -12.576 -10.255 1.00 3.43 C ATOM 275 O PHE A 17 0.927 -11.933 -10.499 1.00 45.54 O ATOM 276 CB PHE A 17 3.286 -10.517 -9.778 1.00 5.40 C ATOM 277 CG PHE A 17 3.886 -9.696 -8.672 1.00 44.24 C ATOM 278 CD1 PHE A 17 3.268 -8.534 -8.240 1.00 35.12 C ATOM 279 CD2 PHE A 17 5.070 -10.086 -8.066 1.00 13.20 C ATOM 280 CE1 PHE A 17 3.817 -7.777 -7.222 1.00 53.34 C ATOM 281 CE2 PHE A 17 5.623 -9.333 -7.048 1.00 3.31 C ATOM 282 CZ PHE A 17 4.997 -8.176 -6.626 1.00 72.14 C ATOM 0 H PHE A 17 4.579 -12.894 -10.521 1.00 61.21 H new ATOM 0 HA PHE A 17 2.759 -12.037 -8.352 1.00 5.51 H new ATOM 0 HB2 PHE A 17 3.940 -10.472 -10.649 1.00 5.40 H new ATOM 0 HB3 PHE A 17 2.334 -10.076 -10.072 1.00 5.40 H new ATOM 0 HD1 PHE A 17 2.346 -8.216 -8.704 1.00 35.12 H new ATOM 0 HD2 PHE A 17 5.566 -10.988 -8.393 1.00 13.20 H new ATOM 0 HE1 PHE A 17 3.324 -6.874 -6.893 1.00 53.34 H new ATOM 0 HE2 PHE A 17 6.545 -9.649 -6.582 1.00 3.31 H new ATOM 0 HZ PHE A 17 5.429 -7.585 -5.832 1.00 72.14 H new ATOM 292 N GLY A 18 2.151 -13.809 -10.709 1.00 2.34 N ATOM 293 CA GLY A 18 1.157 -14.469 -11.534 1.00 33.44 C ATOM 294 C GLY A 18 1.181 -15.977 -11.376 1.00 2.32 C ATOM 295 O GLY A 18 0.340 -16.549 -10.683 1.00 12.42 O ATOM 0 H GLY A 18 2.987 -14.362 -10.520 1.00 2.34 H new ATOM 0 HA2 GLY A 18 0.167 -14.095 -11.273 1.00 33.44 H new ATOM 0 HA3 GLY A 18 1.329 -14.213 -12.580 1.00 33.44 H new