USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.5 X(o=-0.5,f=-0.1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.530 -6.723 -0.852 1.00 0.00 N ATOM 2 CA LEU A 1 -3.135 -6.205 -0.934 1.00 0.00 C ATOM 3 C LEU A 1 -3.098 -5.003 -1.875 1.00 0.00 C ATOM 4 O LEU A 1 -3.174 -5.150 -3.095 1.00 0.00 O ATOM 5 CB LEU A 1 -2.209 -7.316 -1.463 1.00 0.00 C ATOM 6 CG LEU A 1 -0.984 -7.474 -0.549 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.191 -6.164 -0.508 1.00 0.00 C ATOM 8 CD2 LEU A 1 -1.436 -7.840 0.870 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.559 -7.542 -0.212 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.157 -5.977 -0.488 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.849 -7.012 -1.799 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.796 -5.897 0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.755 -8.258 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.886 -7.077 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.350 -8.268 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.676 -6.284 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.142 -5.909 -1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.826 -5.366 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.563 -7.951 1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.078 -7.051 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -1.989 -8.779 0.845 1.00 0.00 H new ATOM 22 N GLY A 2 -2.984 -3.814 -1.293 1.00 0.00 N ATOM 23 CA GLY A 2 -2.943 -2.589 -2.087 1.00 0.00 C ATOM 24 C GLY A 2 -1.531 -2.012 -2.134 1.00 0.00 C ATOM 25 O GLY A 2 -0.856 -2.069 -3.161 1.00 0.00 O ATOM 0 H GLY A 2 -2.919 -3.671 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.288 -2.797 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.626 -1.853 -1.662 1.00 0.00 H new ATOM 29 N ALA A 3 -1.095 -1.453 -1.009 1.00 0.00 N ATOM 30 CA ALA A 3 0.238 -0.861 -0.932 1.00 0.00 C ATOM 31 C ALA A 3 1.118 -1.645 0.037 1.00 0.00 C ATOM 32 O ALA A 3 0.769 -1.833 1.203 1.00 0.00 O ATOM 33 CB ALA A 3 0.154 0.592 -0.462 1.00 0.00 C ATOM 0 H ALA A 3 -1.637 -1.397 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 3 0.676 -0.896 -1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.157 1.016 -0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.448 1.168 -1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.307 0.629 0.525 1.00 0.00 H new ATOM 39 N SER A 4 2.269 -2.094 -0.458 1.00 0.00 N ATOM 40 CA SER A 4 3.200 -2.853 0.372 1.00 0.00 C ATOM 41 C SER A 4 4.411 -1.999 0.717 1.00 0.00 C ATOM 42 O SER A 4 4.853 -1.170 -0.079 1.00 0.00 O ATOM 43 CB SER A 4 3.665 -4.117 -0.352 1.00 0.00 C ATOM 44 OG SER A 4 2.677 -4.512 -1.294 1.00 0.00 O ATOM 0 H SER A 4 2.577 -1.947 -1.419 1.00 0.00 H new ATOM 0 HA SER A 4 2.681 -3.139 1.287 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.612 -3.932 -0.858 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.839 -4.918 0.367 1.00 0.00 H new ATOM 0 HG SER A 4 2.974 -5.321 -1.760 1.00 0.00 H new ATOM 50 N TRP A 5 4.936 -2.203 1.919 1.00 0.00 N ATOM 51 CA TRP A 5 6.087 -1.437 2.370 1.00 0.00 C ATOM 52 C TRP A 5 7.367 -2.260 2.291 1.00 0.00 C ATOM 53 O TRP A 5 7.339 -3.486 2.182 1.00 0.00 O ATOM 54 CB TRP A 5 5.886 -0.974 3.814 1.00 0.00 C ATOM 55 CG TRP A 5 6.524 0.362 3.992 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.066 1.511 3.453 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.724 0.701 4.734 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.913 2.543 3.822 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.952 2.091 4.615 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.627 -0.058 5.494 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.044 2.707 5.230 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.725 0.555 6.115 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.934 1.936 5.983 1.00 0.00 C ATOM 0 H TRP A 5 4.586 -2.885 2.592 1.00 0.00 H new ATOM 0 HA TRP A 5 6.181 -0.573 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.822 -0.917 4.046 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.324 -1.695 4.504 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.185 1.610 2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.786 3.516 3.543 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.475 -1.122 5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.200 3.771 5.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.413 -0.039 6.698 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.782 2.403 6.463 1.00 0.00 H new ATOM 74 N HIS A 6 8.489 -1.553 2.352 1.00 0.00 N ATOM 75 CA HIS A 6 9.799 -2.186 2.297 1.00 0.00 C ATOM 76 C HIS A 6 10.842 -1.235 2.876 1.00 0.00 C ATOM 77 O HIS A 6 11.652 -1.611 3.722 1.00 0.00 O ATOM 78 CB HIS A 6 10.164 -2.530 0.842 1.00 0.00 C ATOM 79 CG HIS A 6 10.389 -4.013 0.704 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.357 -4.540 -0.136 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.773 -5.091 1.290 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.298 -5.880 -0.033 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.349 -6.269 0.824 1.00 0.00 N ATOM 0 H HIS A 6 8.517 -0.537 2.440 1.00 0.00 H new ATOM 0 HA HIS A 6 9.776 -3.107 2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.365 -2.211 0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.062 -1.988 0.546 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.965 -5.034 2.004 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.939 -6.558 -0.576 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.100 -7.224 1.081 1.00 0.00 H new ATOM 91 N ARG A 7 10.794 0.011 2.408 1.00 0.00 N ATOM 92 CA ARG A 7 11.721 1.044 2.872 1.00 0.00 C ATOM 93 C ARG A 7 11.507 2.335 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.988 2.298 0.959 1.00 0.00 O ATOM 95 CB ARG A 7 13.177 0.588 2.706 1.00 0.00 C ATOM 96 CG ARG A 7 13.756 0.207 4.070 1.00 0.00 C ATOM 97 CD ARG A 7 14.736 -0.959 3.911 1.00 0.00 C ATOM 98 NE ARG A 7 14.368 -2.064 4.798 1.00 0.00 N ATOM 99 CZ ARG A 7 15.229 -3.041 5.115 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.454 -3.048 4.644 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.843 -4.003 5.907 1.00 0.00 N ATOM 0 H ARG A 7 10.124 0.330 1.708 1.00 0.00 H new ATOM 0 HA ARG A 7 11.525 1.223 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.226 -0.264 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.770 1.386 2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.265 1.064 4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.952 -0.072 4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.738 -1.301 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.748 -0.624 4.138 1.00 0.00 H new ATOM 0 HE ARG A 7 13.426 -2.091 5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.766 -2.300 4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.094 -3.801 4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.893 -4.007 6.279 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.491 -4.751 6.154 1.00 0.00 H new ATOM 115 N PRO A 8 11.910 3.493 2.626 1.00 0.00 N ATOM 116 CA PRO A 8 11.754 4.782 1.929 1.00 0.00 C ATOM 117 C PRO A 8 12.861 5.036 0.911 1.00 0.00 C ATOM 118 O PRO A 8 13.561 6.048 0.962 1.00 0.00 O ATOM 119 CB PRO A 8 11.829 5.781 3.070 1.00 0.00 C ATOM 120 CG PRO A 8 12.594 5.109 4.205 1.00 0.00 C ATOM 121 CD PRO A 8 12.537 3.598 3.964 1.00 0.00 C ATOM 0 HA PRO A 8 10.834 4.834 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.335 6.692 2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.830 6.069 3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.627 5.455 4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.151 5.361 5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.530 3.150 3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.946 3.090 4.727 1.00 0.00 H new ATOM 129 N ASP A 9 13.005 4.099 -0.016 1.00 0.00 N ATOM 130 CA ASP A 9 14.024 4.210 -1.055 1.00 0.00 C ATOM 131 C ASP A 9 13.372 4.334 -2.428 1.00 0.00 C ATOM 132 O ASP A 9 12.758 3.390 -2.927 1.00 0.00 O ATOM 133 CB ASP A 9 14.936 2.980 -1.044 1.00 0.00 C ATOM 134 CG ASP A 9 15.797 2.995 0.214 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.234 2.919 1.293 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.006 3.082 0.079 1.00 0.00 O ATOM 0 H ASP A 9 12.433 3.256 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 9 14.617 5.102 -0.852 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.337 2.070 -1.076 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.570 2.976 -1.931 1.00 0.00 H new ATOM 141 N LYS A 10 13.513 5.510 -3.033 1.00 0.00 N ATOM 142 CA LYS A 10 12.933 5.750 -4.352 1.00 0.00 C ATOM 143 C LYS A 10 13.923 6.499 -5.238 1.00 0.00 C ATOM 144 O LYS A 10 14.802 7.145 -4.694 1.00 0.00 O ATOM 145 CB LYS A 10 11.646 6.572 -4.235 1.00 0.00 C ATOM 146 CG LYS A 10 10.499 5.680 -3.736 1.00 0.00 C ATOM 147 CD LYS A 10 9.288 5.819 -4.665 1.00 0.00 C ATOM 148 CE LYS A 10 8.710 7.230 -4.546 1.00 0.00 C ATOM 149 NZ LYS A 10 7.805 7.299 -3.365 1.00 0.00 N ATOM 150 OXT LYS A 10 13.785 6.416 -6.448 1.00 0.00 O ATOM 0 H LYS A 10 14.017 6.303 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 10 12.702 4.783 -4.798 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.797 7.404 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.389 7.002 -5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.824 4.640 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.223 5.962 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.583 5.622 -5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.530 5.081 -4.403 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.516 7.957 -4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.162 7.488 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.412 8.259 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.029 6.616 -3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.341 7.071 -2.503 1.00 0.00 H new TER 164 LYS A 10