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 18:sc= 1.17 USER MOD Single : A 6 HIS : no HD1:sc= -0.334 X(o=-0.33,f=0.05) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.229 -6.488 -3.315 1.00 0.00 N ATOM 2 CA LEU A 1 -1.854 -6.316 -4.657 1.00 0.00 C ATOM 3 C LEU A 1 -1.258 -5.092 -5.345 1.00 0.00 C ATOM 4 O LEU A 1 -0.599 -5.204 -6.378 1.00 0.00 O ATOM 5 CB LEU A 1 -3.365 -6.126 -4.498 1.00 0.00 C ATOM 6 CG LEU A 1 -4.078 -6.635 -5.751 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.503 -8.089 -5.541 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.318 -5.778 -6.017 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.636 -7.323 -2.847 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.203 -6.618 -3.424 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.411 -5.643 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.661 -7.202 -5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.720 -6.666 -3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.595 -5.073 -4.339 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.401 -6.572 -6.603 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.011 -8.452 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.622 -8.702 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.179 -8.151 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.826 -6.141 -6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.994 -5.841 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.018 -4.741 -6.166 1.00 0.00 H new ATOM 22 N GLY A 2 -1.498 -3.920 -4.762 1.00 0.00 N ATOM 23 CA GLY A 2 -0.980 -2.680 -5.332 1.00 0.00 C ATOM 24 C GLY A 2 -0.437 -1.760 -4.243 1.00 0.00 C ATOM 25 O GLY A 2 -0.471 -0.537 -4.370 1.00 0.00 O ATOM 0 H GLY A 2 -2.041 -3.803 -3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.190 -2.907 -6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.771 -2.170 -5.882 1.00 0.00 H new ATOM 29 N ALA A 3 0.070 -2.363 -3.170 1.00 0.00 N ATOM 30 CA ALA A 3 0.623 -1.585 -2.065 1.00 0.00 C ATOM 31 C ALA A 3 1.370 -2.489 -1.092 1.00 0.00 C ATOM 32 O ALA A 3 0.859 -3.521 -0.660 1.00 0.00 O ATOM 33 CB ALA A 3 -0.485 -0.858 -1.304 1.00 0.00 C ATOM 0 H ALA A 3 0.109 -3.374 -3.043 1.00 0.00 H new ATOM 0 HA ALA A 3 1.311 -0.855 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.049 -0.285 -0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.009 -0.183 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.189 -1.587 -0.902 1.00 0.00 H new ATOM 39 N SER A 4 2.585 -2.079 -0.749 1.00 0.00 N ATOM 40 CA SER A 4 3.404 -2.845 0.181 1.00 0.00 C ATOM 41 C SER A 4 4.650 -2.062 0.543 1.00 0.00 C ATOM 42 O SER A 4 5.293 -1.450 -0.310 1.00 0.00 O ATOM 43 CB SER A 4 3.809 -4.189 -0.427 1.00 0.00 C ATOM 44 OG SER A 4 2.741 -5.114 -0.272 1.00 0.00 O ATOM 0 H SER A 4 3.022 -1.226 -1.098 1.00 0.00 H new ATOM 0 HA SER A 4 2.813 -3.029 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.049 -4.066 -1.483 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.707 -4.567 0.062 1.00 0.00 H new ATOM 0 HG SER A 4 1.910 -4.627 -0.090 1.00 0.00 H new ATOM 50 N TRP A 5 4.972 -2.072 1.829 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.340 2.309 1.00 0.00 C ATOM 52 C TRP A 5 7.371 -2.219 2.369 1.00 0.00 C ATOM 53 O TRP A 5 7.295 -3.444 2.450 1.00 0.00 O ATOM 54 CB TRP A 5 5.864 -0.771 3.702 1.00 0.00 C ATOM 55 CG TRP A 5 6.598 0.517 3.835 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.257 1.663 3.214 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.795 0.802 4.607 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.170 2.645 3.559 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.140 2.160 4.419 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.604 0.019 5.444 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.257 2.721 5.043 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.725 0.576 6.074 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.052 1.925 5.874 1.00 0.00 C ATOM 0 H TRP A 5 4.453 -2.574 2.549 1.00 0.00 H new ATOM 0 HA TRP A 5 6.304 -0.530 1.601 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.796 -0.615 3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.193 -1.475 4.467 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.411 1.794 2.556 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.132 3.607 3.221 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.361 -1.021 5.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.504 3.760 4.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.340 -0.037 6.717 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.917 2.349 6.361 1.00 0.00 H new ATOM 74 N HIS A 6 8.517 -1.550 2.333 1.00 0.00 N ATOM 75 CA HIS A 6 9.808 -2.222 2.389 1.00 0.00 C ATOM 76 C HIS A 6 10.852 -1.254 2.938 1.00 0.00 C ATOM 77 O HIS A 6 11.619 -1.585 3.842 1.00 0.00 O ATOM 78 CB HIS A 6 10.227 -2.688 0.986 1.00 0.00 C ATOM 79 CG HIS A 6 10.249 -4.193 0.928 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.430 -4.912 0.845 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.242 -5.124 0.937 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.108 -6.218 0.808 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.786 -6.403 0.861 1.00 0.00 N ATOM 0 H HIS A 6 8.577 -0.534 2.265 1.00 0.00 H new ATOM 0 HA HIS A 6 9.731 -3.093 3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.533 -2.297 0.242 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.213 -2.292 0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.187 -4.899 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.830 -7.019 0.743 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.283 -7.290 0.848 1.00 0.00 H new ATOM 91 N ARG A 7 10.857 -0.050 2.376 1.00 0.00 N ATOM 92 CA ARG A 7 11.793 0.984 2.798 1.00 0.00 C ATOM 93 C ARG A 7 11.462 2.308 2.104 1.00 0.00 C ATOM 94 O ARG A 7 10.760 2.322 1.092 1.00 0.00 O ATOM 95 CB ARG A 7 13.228 0.576 2.446 1.00 0.00 C ATOM 96 CG ARG A 7 13.968 0.155 3.715 1.00 0.00 C ATOM 97 CD ARG A 7 14.949 -0.976 3.392 1.00 0.00 C ATOM 98 NE ARG A 7 14.476 -2.244 3.947 1.00 0.00 N ATOM 99 CZ ARG A 7 14.625 -2.557 5.242 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.200 -1.727 6.081 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.188 -3.706 5.677 1.00 0.00 N ATOM 0 H ARG A 7 10.224 0.233 1.628 1.00 0.00 H new ATOM 0 HA ARG A 7 11.707 1.107 3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.218 -0.245 1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.408 1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.505 1.006 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.255 -0.174 4.471 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.065 -1.067 2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.932 -0.739 3.799 1.00 0.00 H new ATOM 0 HE ARG A 7 14.017 -2.912 3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.543 -0.825 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.304 -1.984 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.738 -4.357 5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.297 -3.954 6.660 1.00 0.00 H new ATOM 115 N PRO A 8 11.967 3.437 2.626 1.00 0.00 N ATOM 116 CA PRO A 8 11.711 4.758 2.020 1.00 0.00 C ATOM 117 C PRO A 8 12.626 5.045 0.833 1.00 0.00 C ATOM 118 O PRO A 8 13.327 6.055 0.794 1.00 0.00 O ATOM 119 CB PRO A 8 12.006 5.705 3.170 1.00 0.00 C ATOM 120 CG PRO A 8 12.951 4.978 4.121 1.00 0.00 C ATOM 121 CD PRO A 8 12.813 3.479 3.842 1.00 0.00 C ATOM 0 HA PRO A 8 10.703 4.845 1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.461 6.625 2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.086 5.987 3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.979 5.305 3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.699 5.201 5.158 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.782 3.010 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.345 2.956 4.676 1.00 0.00 H new ATOM 129 N ASP A 9 12.603 4.136 -0.132 1.00 0.00 N ATOM 130 CA ASP A 9 13.425 4.272 -1.330 1.00 0.00 C ATOM 131 C ASP A 9 13.106 3.147 -2.312 1.00 0.00 C ATOM 132 O ASP A 9 13.612 2.032 -2.183 1.00 0.00 O ATOM 133 CB ASP A 9 14.915 4.218 -0.970 1.00 0.00 C ATOM 134 CG ASP A 9 15.471 5.635 -0.864 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.177 6.432 -1.739 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.182 5.900 0.092 1.00 0.00 O ATOM 0 H ASP A 9 12.025 3.296 -0.110 1.00 0.00 H new ATOM 0 HA ASP A 9 13.203 5.235 -1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.052 3.692 -0.025 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.462 3.658 -1.729 1.00 0.00 H new ATOM 141 N LYS A 10 12.257 3.452 -3.291 1.00 0.00 N ATOM 142 CA LYS A 10 11.869 2.458 -4.290 1.00 0.00 C ATOM 143 C LYS A 10 11.167 1.279 -3.623 1.00 0.00 C ATOM 144 O LYS A 10 11.852 0.475 -3.013 1.00 0.00 O ATOM 145 CB LYS A 10 13.098 1.945 -5.048 1.00 0.00 C ATOM 146 CG LYS A 10 13.309 2.784 -6.310 1.00 0.00 C ATOM 147 CD LYS A 10 13.856 1.896 -7.430 1.00 0.00 C ATOM 148 CE LYS A 10 15.349 1.647 -7.203 1.00 0.00 C ATOM 149 NZ LYS A 10 15.740 0.358 -7.839 1.00 0.00 N ATOM 150 OXT LYS A 10 9.954 1.198 -3.732 1.00 0.00 O ATOM 0 H LYS A 10 11.828 4.369 -3.414 1.00 0.00 H new ATOM 0 HA LYS A 10 11.187 2.938 -4.992 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.980 2.000 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.962 0.897 -5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.367 3.238 -6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.004 3.599 -6.106 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.318 0.948 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.699 2.374 -8.397 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.933 2.465 -7.625 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.566 1.618 -6.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.754 0.189 -7.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.191 -0.418 -7.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.548 0.402 -8.860 1.00 0.00 H new TER 164 LYS A 10