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+ 158:sc= 0 (180deg=-0.0688) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0582 X(o=-0.058,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.262 -8.284 -2.817 1.00 0.00 N ATOM 2 CA LEU A 1 0.781 -8.131 -2.913 1.00 0.00 C ATOM 3 C LEU A 1 0.445 -6.669 -3.188 1.00 0.00 C ATOM 4 O LEU A 1 0.412 -5.841 -2.278 1.00 0.00 O ATOM 5 CB LEU A 1 0.138 -8.572 -1.591 1.00 0.00 C ATOM 6 CG LEU A 1 -0.549 -9.928 -1.776 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.481 -11.049 -1.620 1.00 0.00 C ATOM 8 CD2 LEU A 1 -1.642 -10.095 -0.717 1.00 0.00 C ATOM 0 H1 LEU A 1 2.488 -9.146 -2.280 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.666 -8.355 -3.773 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.666 -7.458 -2.331 1.00 0.00 H new ATOM 0 HA LEU A 1 0.397 -8.750 -3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.897 -8.642 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.588 -7.828 -1.263 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.993 -9.976 -2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.009 -12.014 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.262 -10.933 -2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.924 -11.000 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.131 -11.060 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -1.196 -10.046 0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.377 -9.298 -0.824 1.00 0.00 H new ATOM 22 N GLY A 2 0.200 -6.360 -4.460 1.00 0.00 N ATOM 23 CA GLY A 2 -0.129 -4.992 -4.853 1.00 0.00 C ATOM 24 C GLY A 2 1.014 -4.047 -4.498 1.00 0.00 C ATOM 25 O GLY A 2 1.990 -3.923 -5.238 1.00 0.00 O ATOM 0 H GLY A 2 0.223 -7.030 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.323 -4.952 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.042 -4.673 -4.351 1.00 0.00 H new ATOM 29 N ALA A 3 0.886 -3.391 -3.349 1.00 0.00 N ATOM 30 CA ALA A 3 1.916 -2.466 -2.889 1.00 0.00 C ATOM 31 C ALA A 3 2.250 -2.735 -1.427 1.00 0.00 C ATOM 32 O ALA A 3 1.379 -2.686 -0.559 1.00 0.00 O ATOM 33 CB ALA A 3 1.448 -1.017 -3.030 1.00 0.00 C ATOM 0 H ALA A 3 0.086 -3.481 -2.723 1.00 0.00 H new ATOM 0 HA ALA A 3 2.802 -2.619 -3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.233 -0.346 -2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.229 -0.806 -4.077 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.549 -0.865 -2.433 1.00 0.00 H new ATOM 39 N SER A 4 3.521 -3.022 -1.163 1.00 0.00 N ATOM 40 CA SER A 4 3.954 -3.299 0.202 1.00 0.00 C ATOM 41 C SER A 4 5.136 -2.423 0.579 1.00 0.00 C ATOM 42 O SER A 4 5.978 -2.084 -0.251 1.00 0.00 O ATOM 43 CB SER A 4 4.343 -4.769 0.362 1.00 0.00 C ATOM 44 OG SER A 4 3.168 -5.547 0.545 1.00 0.00 O ATOM 0 H SER A 4 4.260 -3.069 -1.865 1.00 0.00 H new ATOM 0 HA SER A 4 3.117 -3.078 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.887 -5.111 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.010 -4.890 1.215 1.00 0.00 H new ATOM 0 HG SER A 4 3.413 -6.490 0.646 1.00 0.00 H new ATOM 50 N TRP A 5 5.166 -2.047 1.849 1.00 0.00 N ATOM 51 CA TRP A 5 6.222 -1.188 2.356 1.00 0.00 C ATOM 52 C TRP A 5 7.476 -1.979 2.708 1.00 0.00 C ATOM 53 O TRP A 5 7.467 -2.831 3.597 1.00 0.00 O ATOM 54 CB TRP A 5 5.745 -0.453 3.607 1.00 0.00 C ATOM 55 CG TRP A 5 6.432 0.861 3.684 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.132 1.932 2.923 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.532 1.252 4.544 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.982 2.972 3.267 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.865 2.597 4.266 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.264 0.575 5.532 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.897 3.247 4.948 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.298 1.222 6.219 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.615 2.557 5.928 1.00 0.00 C ATOM 0 H TRP A 5 4.473 -2.323 2.544 1.00 0.00 H new ATOM 0 HA TRP A 5 6.466 -0.478 1.565 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.665 -0.312 3.573 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.961 -1.044 4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.358 1.973 2.171 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.960 3.897 2.838 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.028 -0.453 5.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.138 4.275 4.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.854 0.691 6.977 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.414 3.051 6.461 1.00 0.00 H new ATOM 74 N HIS A 6 8.563 -1.666 2.009 1.00 0.00 N ATOM 75 CA HIS A 6 9.839 -2.326 2.258 1.00 0.00 C ATOM 76 C HIS A 6 10.830 -1.330 2.858 1.00 0.00 C ATOM 77 O HIS A 6 11.657 -1.682 3.699 1.00 0.00 O ATOM 78 CB HIS A 6 10.415 -2.895 0.957 1.00 0.00 C ATOM 79 CG HIS A 6 9.994 -4.332 0.802 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.812 -5.285 0.214 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.840 -4.993 1.149 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.146 -6.454 0.225 1.00 0.00 C ATOM 83 NE2 HIS A 6 8.939 -6.332 0.784 1.00 0.00 N ATOM 0 H HIS A 6 8.586 -0.963 1.270 1.00 0.00 H new ATOM 0 HA HIS A 6 9.672 -3.145 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.065 -2.310 0.107 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.503 -2.824 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.986 -4.542 1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.540 -7.379 -0.170 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.240 -7.063 0.915 1.00 0.00 H new ATOM 91 N ARG A 7 10.727 -0.072 2.417 1.00 0.00 N ATOM 92 CA ARG A 7 11.605 0.994 2.912 1.00 0.00 C ATOM 93 C ARG A 7 11.420 2.269 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.944 2.207 0.940 1.00 0.00 O ATOM 95 CB ARG A 7 13.083 0.564 2.865 1.00 0.00 C ATOM 96 CG ARG A 7 13.604 0.381 4.292 1.00 0.00 C ATOM 97 CD ARG A 7 14.876 -0.466 4.269 1.00 0.00 C ATOM 98 NE ARG A 7 15.723 -0.158 5.424 1.00 0.00 N ATOM 99 CZ ARG A 7 16.957 -0.669 5.560 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.453 -1.496 4.671 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.675 -0.342 6.601 1.00 0.00 N ATOM 0 H ARG A 7 10.047 0.233 1.721 1.00 0.00 H new ATOM 0 HA ARG A 7 11.332 1.194 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.185 -0.367 2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.676 1.315 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.810 1.352 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.845 -0.101 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.615 -1.524 4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.427 -0.279 3.347 1.00 0.00 H new ATOM 0 HE ARG A 7 15.364 0.464 6.148 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.899 -1.762 3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.393 -1.873 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.297 0.296 7.301 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.614 -0.725 6.714 1.00 0.00 H new ATOM 115 N PRO A 8 11.784 3.440 2.625 1.00 0.00 N ATOM 116 CA PRO A 8 11.641 4.723 1.909 1.00 0.00 C ATOM 117 C PRO A 8 12.793 5.009 0.949 1.00 0.00 C ATOM 118 O PRO A 8 13.443 6.052 1.021 1.00 0.00 O ATOM 119 CB PRO A 8 11.632 5.728 3.049 1.00 0.00 C ATOM 120 CG PRO A 8 12.353 5.079 4.226 1.00 0.00 C ATOM 121 CD PRO A 8 12.355 3.568 3.987 1.00 0.00 C ATOM 0 HA PRO A 8 10.755 4.744 1.274 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.131 6.651 2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.610 5.992 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.373 5.456 4.306 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.850 5.318 5.163 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.361 3.153 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.752 3.042 4.727 1.00 0.00 H new ATOM 129 N ASP A 9 13.031 4.067 0.046 1.00 0.00 N ATOM 130 CA ASP A 9 14.103 4.212 -0.944 1.00 0.00 C ATOM 131 C ASP A 9 15.446 4.490 -0.268 1.00 0.00 C ATOM 132 O ASP A 9 15.848 5.642 -0.105 1.00 0.00 O ATOM 133 CB ASP A 9 13.791 5.361 -1.906 1.00 0.00 C ATOM 134 CG ASP A 9 14.528 5.136 -3.222 1.00 0.00 C ATOM 135 OD1 ASP A 9 13.977 4.467 -4.080 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.634 5.635 -3.351 1.00 0.00 O ATOM 0 H ASP A 9 12.503 3.197 -0.026 1.00 0.00 H new ATOM 0 HA ASP A 9 14.167 3.273 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.717 5.419 -2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.093 6.311 -1.465 1.00 0.00 H new ATOM 141 N LYS A 10 16.134 3.420 0.119 1.00 0.00 N ATOM 142 CA LYS A 10 17.432 3.562 0.773 1.00 0.00 C ATOM 143 C LYS A 10 18.357 2.414 0.382 1.00 0.00 C ATOM 144 O LYS A 10 19.547 2.528 0.628 1.00 0.00 O ATOM 145 CB LYS A 10 17.269 3.575 2.296 1.00 0.00 C ATOM 146 CG LYS A 10 18.382 4.420 2.924 1.00 0.00 C ATOM 147 CD LYS A 10 18.857 3.761 4.223 1.00 0.00 C ATOM 148 CE LYS A 10 17.738 3.820 5.265 1.00 0.00 C ATOM 149 NZ LYS A 10 18.173 3.110 6.501 1.00 0.00 N ATOM 150 OXT LYS A 10 17.864 1.438 -0.161 1.00 0.00 O ATOM 0 H LYS A 10 15.821 2.457 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 10 17.868 4.506 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.294 3.982 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.308 2.557 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 10 19.215 4.517 2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.017 5.427 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 10 19.139 2.725 4.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 19.745 4.270 4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.495 4.857 5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.832 3.361 4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.413 3.150 7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.384 2.117 6.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.026 3.567 6.882 1.00 0.00 H new TER 164 LYS A 10