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+ 147:sc= -0.371 (180deg=-1.71!) USER MOD Single : A 4 SER OG : rot -21:sc= 0.627 USER MOD Single : A 6 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.29) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.318 -9.951 1.949 1.00 0.00 N ATOM 2 CA LEU A 1 -2.512 -8.931 1.213 1.00 0.00 C ATOM 3 C LEU A 1 -3.252 -7.596 1.209 1.00 0.00 C ATOM 4 O LEU A 1 -4.205 -7.400 0.455 1.00 0.00 O ATOM 5 CB LEU A 1 -2.283 -9.396 -0.230 1.00 0.00 C ATOM 6 CG LEU A 1 -3.631 -9.732 -0.896 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.963 -8.681 -1.958 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.549 -11.109 -1.560 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.167 -10.887 1.522 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.023 -9.973 2.946 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.327 -9.704 1.892 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.549 -8.808 1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.773 -8.616 -0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.635 -10.272 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.411 -9.738 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.917 -8.925 -2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.028 -7.699 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.180 -8.670 -2.716 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.504 -11.344 -2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.764 -11.102 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.320 -11.863 -0.807 1.00 0.00 H new ATOM 22 N GLY A 2 -2.802 -6.681 2.063 1.00 0.00 N ATOM 23 CA GLY A 2 -3.427 -5.365 2.154 1.00 0.00 C ATOM 24 C GLY A 2 -2.407 -4.261 1.895 1.00 0.00 C ATOM 25 O GLY A 2 -2.137 -3.903 0.749 1.00 0.00 O ATOM 0 H GLY A 2 -2.015 -6.824 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.239 -5.293 1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.868 -5.234 3.142 1.00 0.00 H new ATOM 29 N ALA A 3 -1.842 -3.728 2.974 1.00 0.00 N ATOM 30 CA ALA A 3 -0.848 -2.664 2.854 1.00 0.00 C ATOM 31 C ALA A 3 0.401 -3.182 2.148 1.00 0.00 C ATOM 32 O ALA A 3 0.475 -4.349 1.763 1.00 0.00 O ATOM 33 CB ALA A 3 -0.458 -2.135 4.235 1.00 0.00 C ATOM 0 H ALA A 3 -2.051 -4.010 3.931 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.288 -1.856 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.283 -1.343 4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.341 -1.738 4.735 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.037 -2.946 4.830 1.00 0.00 H new ATOM 39 N SER A 4 1.383 -2.299 1.983 1.00 0.00 N ATOM 40 CA SER A 4 2.629 -2.677 1.321 1.00 0.00 C ATOM 41 C SER A 4 3.757 -1.743 1.734 1.00 0.00 C ATOM 42 O SER A 4 3.584 -0.525 1.793 1.00 0.00 O ATOM 43 CB SER A 4 2.470 -2.622 -0.199 1.00 0.00 C ATOM 44 OG SER A 4 1.401 -3.472 -0.591 1.00 0.00 O ATOM 0 H SER A 4 1.342 -1.328 2.294 1.00 0.00 H new ATOM 0 HA SER A 4 2.871 -3.696 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.272 -1.599 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.395 -2.934 -0.684 1.00 0.00 H new ATOM 0 HG SER A 4 1.233 -4.132 0.113 1.00 0.00 H new ATOM 50 N TRP A 5 4.916 -2.327 2.023 1.00 0.00 N ATOM 51 CA TRP A 5 6.063 -1.536 2.432 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.317 2.298 1.00 0.00 C ATOM 53 O TRP A 5 7.378 -3.545 2.213 1.00 0.00 O ATOM 54 CB TRP A 5 5.908 -1.085 3.884 1.00 0.00 C ATOM 55 CG TRP A 5 6.426 0.303 4.003 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.900 1.363 3.368 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.564 0.788 4.759 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.638 2.490 3.696 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.680 2.182 4.555 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.493 0.158 5.597 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.692 2.925 5.166 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.512 0.899 6.214 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.611 2.282 6.000 1.00 0.00 C ATOM 0 H TRP A 5 5.081 -3.333 1.981 1.00 0.00 H new ATOM 0 HA TRP A 5 6.105 -0.670 1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.861 -1.126 4.184 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.456 -1.753 4.549 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.044 1.341 2.710 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.439 3.428 3.348 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.424 -0.906 5.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.764 3.989 4.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.224 0.402 6.857 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.396 2.849 6.479 1.00 0.00 H new ATOM 74 N HIS A 6 8.463 -1.567 2.291 1.00 0.00 N ATOM 75 CA HIS A 6 9.796 -2.145 2.184 1.00 0.00 C ATOM 76 C HIS A 6 10.799 -1.195 2.829 1.00 0.00 C ATOM 77 O HIS A 6 11.598 -1.586 3.681 1.00 0.00 O ATOM 78 CB HIS A 6 10.170 -2.370 0.709 1.00 0.00 C ATOM 79 CG HIS A 6 10.428 -3.834 0.459 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.283 -4.273 -0.539 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.949 -4.967 1.068 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.293 -5.618 -0.501 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.496 -6.093 0.461 1.00 0.00 N ATOM 0 H HIS A 6 8.453 -0.549 2.359 1.00 0.00 H new ATOM 0 HA HIS A 6 9.811 -3.108 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.365 -2.019 0.064 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.057 -1.788 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.253 -4.982 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.874 -6.238 -1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.326 -7.070 0.699 1.00 0.00 H new ATOM 91 N ARG A 7 10.730 0.071 2.414 1.00 0.00 N ATOM 92 CA ARG A 7 11.612 1.118 2.945 1.00 0.00 C ATOM 93 C ARG A 7 11.554 2.358 2.045 1.00 0.00 C ATOM 94 O ARG A 7 11.262 2.251 0.854 1.00 0.00 O ATOM 95 CB ARG A 7 13.072 0.640 3.039 1.00 0.00 C ATOM 96 CG ARG A 7 13.421 0.352 4.500 1.00 0.00 C ATOM 97 CD ARG A 7 14.465 -0.764 4.570 1.00 0.00 C ATOM 98 NE ARG A 7 15.089 -0.805 5.895 1.00 0.00 N ATOM 99 CZ ARG A 7 14.437 -1.254 6.976 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.201 -1.685 6.896 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.045 -1.264 8.131 1.00 0.00 N ATOM 0 H ARG A 7 10.070 0.399 1.709 1.00 0.00 H new ATOM 0 HA ARG A 7 11.262 1.361 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.211 -0.258 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.741 1.401 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.806 1.254 4.977 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.525 0.060 5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.995 -1.723 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.228 -0.604 3.808 1.00 0.00 H new ATOM 0 HE ARG A 7 16.051 -0.481 5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.717 -1.683 5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.723 -2.023 7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.007 -0.932 8.204 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.558 -1.604 8.961 1.00 0.00 H new ATOM 115 N PRO A 8 11.836 3.549 2.597 1.00 0.00 N ATOM 116 CA PRO A 8 11.815 4.794 1.814 1.00 0.00 C ATOM 117 C PRO A 8 13.114 5.022 1.053 1.00 0.00 C ATOM 118 O PRO A 8 13.789 6.037 1.223 1.00 0.00 O ATOM 119 CB PRO A 8 11.618 5.851 2.888 1.00 0.00 C ATOM 120 CG PRO A 8 12.125 5.259 4.199 1.00 0.00 C ATOM 121 CD PRO A 8 12.193 3.739 4.022 1.00 0.00 C ATOM 0 HA PRO A 8 11.045 4.795 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.166 6.760 2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.566 6.125 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.108 5.661 4.446 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.458 5.520 5.021 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.188 3.352 4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.496 3.225 4.684 1.00 0.00 H new ATOM 129 N ASP A 9 13.449 4.054 0.211 1.00 0.00 N ATOM 130 CA ASP A 9 14.671 4.125 -0.592 1.00 0.00 C ATOM 131 C ASP A 9 15.904 4.105 0.306 1.00 0.00 C ATOM 132 O ASP A 9 15.939 4.749 1.355 1.00 0.00 O ATOM 133 CB ASP A 9 14.692 5.401 -1.440 1.00 0.00 C ATOM 134 CG ASP A 9 15.709 5.248 -2.565 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.840 4.898 -2.270 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.341 5.480 -3.705 1.00 0.00 O ATOM 0 H ASP A 9 12.896 3.210 0.063 1.00 0.00 H new ATOM 0 HA ASP A 9 14.685 3.256 -1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.702 5.591 -1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.948 6.259 -0.818 1.00 0.00 H new ATOM 141 N LYS A 10 16.916 3.354 -0.121 1.00 0.00 N ATOM 142 CA LYS A 10 18.154 3.248 0.645 1.00 0.00 C ATOM 143 C LYS A 10 18.825 4.616 0.759 1.00 0.00 C ATOM 144 O LYS A 10 18.743 5.208 1.822 1.00 0.00 O ATOM 145 CB LYS A 10 19.116 2.260 -0.033 1.00 0.00 C ATOM 146 CG LYS A 10 19.636 1.246 0.992 1.00 0.00 C ATOM 147 CD LYS A 10 21.007 1.690 1.505 1.00 0.00 C ATOM 148 CE LYS A 10 21.807 0.464 1.954 1.00 0.00 C ATOM 149 NZ LYS A 10 22.641 0.823 3.137 1.00 0.00 N ATOM 150 OXT LYS A 10 19.411 5.048 -0.219 1.00 0.00 O ATOM 0 H LYS A 10 16.904 2.814 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 10 17.911 2.884 1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 10 18.605 1.740 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.951 2.801 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.936 1.162 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 10 19.710 0.259 0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 10 21.546 2.221 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.888 2.384 2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 10 21.131 -0.353 2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 10 22.442 0.112 1.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 23.185 -0.009 3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 23.295 1.590 2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.025 1.139 3.913 1.00 0.00 H new TER 164 LYS A 10