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= -0.208 X(o=-0.21,f=0.04) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.746 -3.729 2.149 1.00 0.00 N ATOM 2 CA LEU A 1 -4.334 -2.535 2.940 1.00 0.00 C ATOM 3 C LEU A 1 -3.383 -1.676 2.109 1.00 0.00 C ATOM 4 O LEU A 1 -2.187 -1.588 2.391 1.00 0.00 O ATOM 5 CB LEU A 1 -3.629 -2.992 4.227 1.00 0.00 C ATOM 6 CG LEU A 1 -3.881 -1.989 5.365 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.381 -0.597 4.962 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.381 -1.925 5.673 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.394 -4.314 2.715 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.228 -3.421 1.280 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.905 -4.287 1.899 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.215 -1.948 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.992 -3.978 4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.558 -3.086 4.048 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.340 -2.318 6.252 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.565 0.105 5.775 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.312 -0.640 4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.911 -0.265 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.557 -1.213 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.922 -1.605 4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.733 -2.911 5.976 1.00 0.00 H new ATOM 22 N GLY A 2 -3.932 -1.039 1.078 1.00 0.00 N ATOM 23 CA GLY A 2 -3.128 -0.183 0.208 1.00 0.00 C ATOM 24 C GLY A 2 -2.020 -0.981 -0.472 1.00 0.00 C ATOM 25 O GLY A 2 -2.245 -2.083 -0.973 1.00 0.00 O ATOM 0 H GLY A 2 -4.919 -1.097 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.766 0.276 -0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.692 0.627 0.792 1.00 0.00 H new ATOM 29 N ALA A 3 -0.819 -0.409 -0.484 1.00 0.00 N ATOM 30 CA ALA A 3 0.326 -1.070 -1.105 1.00 0.00 C ATOM 31 C ALA A 3 1.196 -1.734 -0.043 1.00 0.00 C ATOM 32 O ALA A 3 0.880 -1.705 1.146 1.00 0.00 O ATOM 33 CB ALA A 3 1.172 -0.058 -1.880 1.00 0.00 C ATOM 0 H ALA A 3 -0.614 0.503 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.053 -1.827 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.021 -0.567 -2.336 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.565 0.404 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.534 0.711 -1.198 1.00 0.00 H new ATOM 39 N SER A 4 2.299 -2.333 -0.487 1.00 0.00 N ATOM 40 CA SER A 4 3.212 -3.002 0.433 1.00 0.00 C ATOM 41 C SER A 4 4.414 -2.117 0.722 1.00 0.00 C ATOM 42 O SER A 4 4.850 -1.335 -0.122 1.00 0.00 O ATOM 43 CB SER A 4 3.694 -4.328 -0.156 1.00 0.00 C ATOM 44 OG SER A 4 2.732 -5.339 0.114 1.00 0.00 O ATOM 0 H SER A 4 2.579 -2.368 -1.467 1.00 0.00 H new ATOM 0 HA SER A 4 2.673 -3.197 1.360 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.842 -4.229 -1.231 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.657 -4.602 0.275 1.00 0.00 H new ATOM 0 HG SER A 4 3.037 -6.190 -0.264 1.00 0.00 H new ATOM 50 N TRP A 5 4.934 -2.243 1.936 1.00 0.00 N ATOM 51 CA TRP A 5 6.078 -1.443 2.347 1.00 0.00 C ATOM 52 C TRP A 5 7.361 -2.266 2.354 1.00 0.00 C ATOM 53 O TRP A 5 7.339 -3.494 2.422 1.00 0.00 O ATOM 54 CB TRP A 5 5.849 -0.878 3.748 1.00 0.00 C ATOM 55 CG TRP A 5 6.505 0.456 3.844 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.089 1.565 3.201 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.684 0.833 4.603 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.941 2.609 3.519 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.942 2.206 4.384 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.543 0.121 5.454 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.022 2.849 4.990 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.629 0.764 6.066 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.869 2.126 5.835 1.00 0.00 C ATOM 0 H TRP A 5 4.585 -2.886 2.647 1.00 0.00 H new ATOM 0 HA TRP A 5 6.184 -0.632 1.627 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.781 -0.788 3.948 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.258 -1.554 4.499 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.233 1.629 2.546 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.843 3.558 3.160 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.367 -0.928 5.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.202 3.898 4.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.284 0.207 6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.707 2.616 6.309 1.00 0.00 H new ATOM 74 N HIS A 6 8.481 -1.553 2.288 1.00 0.00 N ATOM 75 CA HIS A 6 9.796 -2.185 2.294 1.00 0.00 C ATOM 76 C HIS A 6 10.820 -1.220 2.887 1.00 0.00 C ATOM 77 O HIS A 6 11.605 -1.581 3.763 1.00 0.00 O ATOM 78 CB HIS A 6 10.215 -2.566 0.865 1.00 0.00 C ATOM 79 CG HIS A 6 10.355 -4.062 0.752 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.570 -4.675 0.492 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.438 -5.077 0.860 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.353 -6.003 0.454 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.070 -6.302 0.673 1.00 0.00 N ATOM 0 H HIS A 6 8.504 -0.535 2.230 1.00 0.00 H new ATOM 0 HA HIS A 6 9.750 -3.091 2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.473 -2.207 0.152 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.160 -2.084 0.613 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.385 -4.945 1.060 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.123 -6.737 0.269 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.645 -7.229 0.698 1.00 0.00 H new ATOM 91 N ARG A 7 10.795 0.015 2.392 1.00 0.00 N ATOM 92 CA ARG A 7 11.714 1.048 2.869 1.00 0.00 C ATOM 93 C ARG A 7 11.506 2.343 2.078 1.00 0.00 C ATOM 94 O ARG A 7 10.971 2.316 0.970 1.00 0.00 O ATOM 95 CB ARG A 7 13.174 0.589 2.716 1.00 0.00 C ATOM 96 CG ARG A 7 13.757 0.263 4.094 1.00 0.00 C ATOM 97 CD ARG A 7 14.831 -0.823 3.966 1.00 0.00 C ATOM 98 NE ARG A 7 16.041 -0.441 4.699 1.00 0.00 N ATOM 99 CZ ARG A 7 17.194 -1.113 4.572 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.287 -2.165 3.793 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.244 -0.716 5.236 1.00 0.00 N ATOM 0 H ARG A 7 10.152 0.325 1.664 1.00 0.00 H new ATOM 0 HA ARG A 7 11.507 1.226 3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.224 -0.289 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.763 1.371 2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.187 1.161 4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.965 -0.074 4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.448 -1.768 4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.071 -0.982 2.915 1.00 0.00 H new ATOM 0 HE ARG A 7 16.005 0.362 5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.472 -2.486 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.174 -2.662 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.184 0.100 5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.126 -1.221 5.146 1.00 0.00 H new ATOM 115 N PRO A 8 11.929 3.495 2.628 1.00 0.00 N ATOM 116 CA PRO A 8 11.776 4.790 1.939 1.00 0.00 C ATOM 117 C PRO A 8 12.876 5.044 0.911 1.00 0.00 C ATOM 118 O PRO A 8 13.580 6.051 0.967 1.00 0.00 O ATOM 119 CB PRO A 8 11.868 5.780 3.088 1.00 0.00 C ATOM 120 CG PRO A 8 12.638 5.095 4.213 1.00 0.00 C ATOM 121 CD PRO A 8 12.575 3.585 3.958 1.00 0.00 C ATOM 0 HA PRO A 8 10.852 4.853 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.377 6.690 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.873 6.072 3.425 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.672 5.438 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.201 5.339 5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.568 3.135 3.955 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.994 3.071 4.724 1.00 0.00 H new ATOM 129 N ASP A 9 13.002 4.104 -0.026 1.00 0.00 N ATOM 130 CA ASP A 9 14.004 4.182 -1.101 1.00 0.00 C ATOM 131 C ASP A 9 15.380 4.616 -0.573 1.00 0.00 C ATOM 132 O ASP A 9 15.606 4.681 0.635 1.00 0.00 O ATOM 133 CB ASP A 9 13.534 5.140 -2.210 1.00 0.00 C ATOM 134 CG ASP A 9 13.459 6.573 -1.689 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.485 7.234 -1.680 1.00 0.00 O ATOM 136 OD2 ASP A 9 12.377 6.989 -1.309 1.00 0.00 O ATOM 0 H ASP A 9 12.418 3.269 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 9 14.111 3.180 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.220 5.091 -3.055 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.555 4.829 -2.576 1.00 0.00 H new ATOM 141 N LYS A 10 16.297 4.903 -1.497 1.00 0.00 N ATOM 142 CA LYS A 10 17.646 5.323 -1.121 1.00 0.00 C ATOM 143 C LYS A 10 18.349 4.216 -0.342 1.00 0.00 C ATOM 144 O LYS A 10 18.008 4.024 0.813 1.00 0.00 O ATOM 145 CB LYS A 10 17.600 6.589 -0.258 1.00 0.00 C ATOM 146 CG LYS A 10 18.903 7.383 -0.428 1.00 0.00 C ATOM 147 CD LYS A 10 18.630 8.669 -1.214 1.00 0.00 C ATOM 148 CE LYS A 10 18.189 8.319 -2.638 1.00 0.00 C ATOM 149 NZ LYS A 10 18.766 9.307 -3.593 1.00 0.00 N ATOM 150 OXT LYS A 10 19.217 3.577 -0.912 1.00 0.00 O ATOM 0 H LYS A 10 16.132 4.853 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 10 18.198 5.533 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.748 7.205 -0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.461 6.321 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 10 19.322 7.625 0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 10 19.643 6.777 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.856 9.253 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 10 19.527 9.287 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.519 7.313 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.101 8.325 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.467 9.070 -4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.430 10.261 -3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.804 9.280 -3.535 1.00 0.00 H new TER 164 LYS A 10