USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 1 LEU N :NH3+ -110:sc= -0.369 (180deg=-1.4) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.597 X(o=-0.6,f=-0.21) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.914 4.048 1.119 1.00 0.00 N ATOM 2 CA LEU A 1 0.426 3.981 1.166 1.00 0.00 C ATOM 3 C LEU A 1 -0.051 2.775 0.365 1.00 0.00 C ATOM 4 O LEU A 1 -0.522 1.786 0.926 1.00 0.00 O ATOM 5 CB LEU A 1 -0.162 5.266 0.566 1.00 0.00 C ATOM 6 CG LEU A 1 -0.479 6.283 1.674 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.526 5.703 2.629 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.795 6.618 2.457 1.00 0.00 C ATOM 0 H1 LEU A 1 2.302 3.817 2.056 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.270 3.366 0.420 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.210 5.008 0.849 1.00 0.00 H new ATOM 0 HA LEU A 1 0.096 3.882 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.544 5.700 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.069 5.032 0.009 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.870 7.192 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.746 6.429 3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.438 5.478 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.140 4.789 3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.562 7.339 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.195 5.710 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.536 7.044 1.781 1.00 0.00 H new ATOM 22 N GLY A 2 0.081 2.867 -0.955 1.00 0.00 N ATOM 23 CA GLY A 2 -0.335 1.775 -1.830 1.00 0.00 C ATOM 24 C GLY A 2 0.724 0.678 -1.856 1.00 0.00 C ATOM 25 O GLY A 2 1.875 0.899 -1.478 1.00 0.00 O ATOM 0 H GLY A 2 0.468 3.677 -1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.284 1.365 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.501 2.153 -2.839 1.00 0.00 H new ATOM 29 N ALA A 3 0.324 -0.511 -2.304 1.00 0.00 N ATOM 30 CA ALA A 3 1.251 -1.640 -2.373 1.00 0.00 C ATOM 31 C ALA A 3 1.783 -1.976 -0.978 1.00 0.00 C ATOM 32 O ALA A 3 1.245 -1.517 0.030 1.00 0.00 O ATOM 33 CB ALA A 3 2.427 -1.312 -3.300 1.00 0.00 C ATOM 0 H ALA A 3 -0.623 -0.717 -2.621 1.00 0.00 H new ATOM 0 HA ALA A 3 0.711 -2.500 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.107 -2.163 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.053 -1.099 -4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.959 -0.440 -2.919 1.00 0.00 H new ATOM 39 N SER A 4 2.848 -2.773 -0.930 1.00 0.00 N ATOM 40 CA SER A 4 3.443 -3.152 0.342 1.00 0.00 C ATOM 41 C SER A 4 4.644 -2.271 0.630 1.00 0.00 C ATOM 42 O SER A 4 5.220 -1.661 -0.270 1.00 0.00 O ATOM 43 CB SER A 4 3.884 -4.615 0.320 1.00 0.00 C ATOM 44 OG SER A 4 3.076 -5.335 -0.601 1.00 0.00 O ATOM 0 H SER A 4 3.311 -3.164 -1.751 1.00 0.00 H new ATOM 0 HA SER A 4 2.693 -3.022 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.933 -4.686 0.034 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.795 -5.049 1.316 1.00 0.00 H new ATOM 0 HG SER A 4 3.357 -6.274 -0.619 1.00 0.00 H new ATOM 50 N TRP A 5 4.998 -2.193 1.902 1.00 0.00 N ATOM 51 CA TRP A 5 6.115 -1.364 2.315 1.00 0.00 C ATOM 52 C TRP A 5 7.381 -2.187 2.516 1.00 0.00 C ATOM 53 O TRP A 5 7.343 -3.325 2.983 1.00 0.00 O ATOM 54 CB TRP A 5 5.776 -0.655 3.620 1.00 0.00 C ATOM 55 CG TRP A 5 6.479 0.656 3.660 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.133 1.737 2.932 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.643 1.036 4.441 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.012 2.768 3.220 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.963 2.381 4.148 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.442 0.348 5.367 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.045 3.023 4.756 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.527 0.988 5.981 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.829 2.322 5.677 1.00 0.00 C ATOM 0 H TRP A 5 4.531 -2.690 2.661 1.00 0.00 H new ATOM 0 HA TRP A 5 6.296 -0.637 1.523 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.699 -0.506 3.698 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.076 -1.268 4.470 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.307 1.790 2.239 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.964 3.697 2.801 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.219 -0.681 5.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.273 4.051 4.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.134 0.449 6.693 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.667 2.808 6.154 1.00 0.00 H new ATOM 74 N HIS A 6 8.505 -1.576 2.164 1.00 0.00 N ATOM 75 CA HIS A 6 9.804 -2.218 2.304 1.00 0.00 C ATOM 76 C HIS A 6 10.803 -1.235 2.908 1.00 0.00 C ATOM 77 O HIS A 6 11.544 -1.566 3.834 1.00 0.00 O ATOM 78 CB HIS A 6 10.315 -2.687 0.937 1.00 0.00 C ATOM 79 CG HIS A 6 10.038 -4.158 0.749 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.255 -4.797 -0.461 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.564 -5.128 1.602 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.915 -6.089 -0.306 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.487 -6.344 0.932 1.00 0.00 N ATOM 0 H HIS A 6 8.542 -0.633 1.778 1.00 0.00 H new ATOM 0 HA HIS A 6 9.698 -3.082 2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.831 -2.115 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.386 -2.499 0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.293 -4.969 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.980 -6.830 -1.089 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.171 -7.239 1.306 1.00 0.00 H new ATOM 91 N ARG A 7 10.809 -0.018 2.372 1.00 0.00 N ATOM 92 CA ARG A 7 11.712 1.021 2.857 1.00 0.00 C ATOM 93 C ARG A 7 11.480 2.323 2.085 1.00 0.00 C ATOM 94 O ARG A 7 10.913 2.307 0.992 1.00 0.00 O ATOM 95 CB ARG A 7 13.175 0.581 2.692 1.00 0.00 C ATOM 96 CG ARG A 7 13.795 0.339 4.068 1.00 0.00 C ATOM 97 CD ARG A 7 15.063 -0.501 3.919 1.00 0.00 C ATOM 98 NE ARG A 7 15.538 -0.948 5.230 1.00 0.00 N ATOM 99 CZ ARG A 7 16.461 -1.911 5.364 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.988 -2.498 4.316 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.842 -2.270 6.559 1.00 0.00 N ATOM 0 H ARG A 7 10.202 0.272 1.605 1.00 0.00 H new ATOM 0 HA ARG A 7 11.508 1.187 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.227 -0.329 2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.738 1.347 2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.031 1.291 4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.082 -0.172 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.862 -1.364 3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.838 0.084 3.425 1.00 0.00 H new ATOM 0 HE ARG A 7 15.154 -0.512 6.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.697 -2.224 3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.689 -3.229 4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.438 -1.819 7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.544 -3.002 6.672 1.00 0.00 H new ATOM 115 N PRO A 8 11.916 3.470 2.635 1.00 0.00 N ATOM 116 CA PRO A 8 11.741 4.771 1.965 1.00 0.00 C ATOM 117 C PRO A 8 12.801 5.031 0.900 1.00 0.00 C ATOM 118 O PRO A 8 13.519 6.030 0.940 1.00 0.00 O ATOM 119 CB PRO A 8 11.878 5.752 3.117 1.00 0.00 C ATOM 120 CG PRO A 8 12.686 5.055 4.207 1.00 0.00 C ATOM 121 CD PRO A 8 12.603 3.548 3.946 1.00 0.00 C ATOM 0 HA PRO A 8 10.796 4.841 1.427 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.379 6.663 2.789 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.897 6.045 3.492 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.723 5.391 4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.289 5.296 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.592 3.090 3.911 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.041 3.034 4.726 1.00 0.00 H new ATOM 129 N ASP A 9 12.884 4.112 -0.051 1.00 0.00 N ATOM 130 CA ASP A 9 13.854 4.229 -1.138 1.00 0.00 C ATOM 131 C ASP A 9 15.276 4.228 -0.588 1.00 0.00 C ATOM 132 O ASP A 9 15.510 4.571 0.571 1.00 0.00 O ATOM 133 CB ASP A 9 13.624 5.518 -1.930 1.00 0.00 C ATOM 134 CG ASP A 9 14.023 5.301 -3.385 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.989 4.592 -3.614 1.00 0.00 O ATOM 136 OD2 ASP A 9 13.357 5.847 -4.249 1.00 0.00 O ATOM 0 H ASP A 9 12.296 3.280 -0.095 1.00 0.00 H new ATOM 0 HA ASP A 9 13.720 3.372 -1.798 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.576 5.812 -1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.209 6.331 -1.499 1.00 0.00 H new ATOM 141 N LYS A 10 16.224 3.838 -1.435 1.00 0.00 N ATOM 142 CA LYS A 10 17.626 3.794 -1.027 1.00 0.00 C ATOM 143 C LYS A 10 18.227 5.195 -1.035 1.00 0.00 C ATOM 144 O LYS A 10 17.915 5.947 -1.944 1.00 0.00 O ATOM 145 CB LYS A 10 18.431 2.900 -1.974 1.00 0.00 C ATOM 146 CG LYS A 10 19.717 2.448 -1.282 1.00 0.00 C ATOM 147 CD LYS A 10 20.682 1.874 -2.321 1.00 0.00 C ATOM 148 CE LYS A 10 22.123 2.166 -1.898 1.00 0.00 C ATOM 149 NZ LYS A 10 23.058 1.354 -2.726 1.00 0.00 N ATOM 150 OXT LYS A 10 18.991 5.495 -0.133 1.00 0.00 O ATOM 0 H LYS A 10 16.051 3.551 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 10 17.670 3.386 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.838 2.033 -2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.670 3.443 -2.888 1.00 0.00 H new ATOM 0 HG2 LYS A 10 20.180 3.289 -0.766 1.00 0.00 H new ATOM 0 HG3 LYS A 10 19.491 1.696 -0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 10 20.531 0.799 -2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.483 2.313 -3.299 1.00 0.00 H new ATOM 0 HE2 LYS A 10 22.341 3.227 -2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 10 22.258 1.931 -0.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.038 1.552 -2.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.855 0.343 -2.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.935 1.599 -3.729 1.00 0.00 H new TER 164 LYS A 10