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= -0.593 X(o=-0.59,f=-0.31) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.000 -0.941 -3.171 1.00 0.00 N ATOM 2 CA LEU A 1 -5.679 -2.360 -2.850 1.00 0.00 C ATOM 3 C LEU A 1 -5.106 -2.443 -1.437 1.00 0.00 C ATOM 4 O LEU A 1 -5.733 -2.987 -0.528 1.00 0.00 O ATOM 5 CB LEU A 1 -4.651 -2.890 -3.863 1.00 0.00 C ATOM 6 CG LEU A 1 -5.276 -4.009 -4.702 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.486 -4.174 -6.001 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.235 -5.319 -3.912 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.390 -0.882 -4.133 1.00 0.00 H new ATOM 0 H2 LEU A 1 -6.700 -0.581 -2.491 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.134 -0.368 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 1 -6.584 -2.965 -2.906 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.316 -2.081 -4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.771 -3.264 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.310 -3.755 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.930 -4.970 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.512 -3.241 -6.564 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.452 -4.429 -5.768 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.679 -6.117 -4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.200 -5.572 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.796 -5.202 -2.985 1.00 0.00 H new ATOM 22 N GLY A 2 -3.907 -1.895 -1.265 1.00 0.00 N ATOM 23 CA GLY A 2 -3.254 -1.911 0.041 1.00 0.00 C ATOM 24 C GLY A 2 -1.753 -1.682 -0.105 1.00 0.00 C ATOM 25 O GLY A 2 -1.118 -1.068 0.750 1.00 0.00 O ATOM 0 H GLY A 2 -3.372 -1.439 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.685 -1.139 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.435 -2.867 0.532 1.00 0.00 H new ATOM 29 N ALA A 3 -1.195 -2.186 -1.204 1.00 0.00 N ATOM 30 CA ALA A 3 0.236 -2.034 -1.463 1.00 0.00 C ATOM 31 C ALA A 3 1.054 -2.695 -0.358 1.00 0.00 C ATOM 32 O ALA A 3 0.507 -3.229 0.606 1.00 0.00 O ATOM 33 CB ALA A 3 0.614 -0.554 -1.544 1.00 0.00 C ATOM 0 H ALA A 3 -1.706 -2.698 -1.923 1.00 0.00 H new ATOM 0 HA ALA A 3 0.455 -2.517 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.683 -0.461 -1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.057 -0.080 -2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.372 -0.065 -0.601 1.00 0.00 H new ATOM 39 N SER A 4 2.375 -2.649 -0.511 1.00 0.00 N ATOM 40 CA SER A 4 3.269 -3.243 0.480 1.00 0.00 C ATOM 41 C SER A 4 4.426 -2.302 0.782 1.00 0.00 C ATOM 42 O SER A 4 4.837 -1.505 -0.062 1.00 0.00 O ATOM 43 CB SER A 4 3.824 -4.575 -0.025 1.00 0.00 C ATOM 44 OG SER A 4 2.895 -5.157 -0.930 1.00 0.00 O ATOM 0 H SER A 4 2.847 -2.212 -1.303 1.00 0.00 H new ATOM 0 HA SER A 4 2.695 -3.416 1.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.783 -4.419 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.004 -5.248 0.813 1.00 0.00 H new ATOM 0 HG SER A 4 3.248 -6.011 -1.257 1.00 0.00 H new ATOM 50 N TRP A 5 4.937 -2.396 2.003 1.00 0.00 N ATOM 51 CA TRP A 5 6.038 -1.543 2.424 1.00 0.00 C ATOM 52 C TRP A 5 7.360 -2.302 2.408 1.00 0.00 C ATOM 53 O TRP A 5 7.400 -3.522 2.573 1.00 0.00 O ATOM 54 CB TRP A 5 5.787 -1.022 3.840 1.00 0.00 C ATOM 55 CG TRP A 5 6.352 0.350 3.967 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.839 1.453 3.385 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.528 0.779 4.705 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.628 2.541 3.721 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.683 2.174 4.536 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.464 0.096 5.496 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.735 2.868 5.135 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.522 0.789 6.101 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.658 2.173 5.922 1.00 0.00 C ATOM 0 H TRP A 5 4.609 -3.050 2.714 1.00 0.00 H new ATOM 0 HA TRP A 5 6.098 -0.710 1.723 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.718 -1.008 4.051 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.247 -1.686 4.571 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.959 1.483 2.760 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.452 3.495 3.406 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.369 -0.970 5.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.835 3.934 4.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.237 0.254 6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.475 2.701 6.391 1.00 0.00 H new ATOM 74 N HIS A 6 8.439 -1.554 2.214 1.00 0.00 N ATOM 75 CA HIS A 6 9.774 -2.133 2.181 1.00 0.00 C ATOM 76 C HIS A 6 10.761 -1.178 2.848 1.00 0.00 C ATOM 77 O HIS A 6 11.505 -1.556 3.753 1.00 0.00 O ATOM 78 CB HIS A 6 10.205 -2.379 0.729 1.00 0.00 C ATOM 79 CG HIS A 6 10.033 -3.834 0.367 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.221 -4.294 -0.928 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.693 -4.939 1.110 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.996 -5.620 -0.925 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.669 -6.065 0.292 1.00 0.00 N ATOM 0 H HIS A 6 8.414 -0.544 2.077 1.00 0.00 H new ATOM 0 HA HIS A 6 9.763 -3.082 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.612 -1.758 0.057 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.247 -2.086 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.477 -4.934 2.168 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.071 -6.249 -1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.449 -7.023 0.563 1.00 0.00 H new ATOM 91 N ARG A 7 10.746 0.071 2.386 1.00 0.00 N ATOM 92 CA ARG A 7 11.630 1.110 2.928 1.00 0.00 C ATOM 93 C ARG A 7 11.567 2.362 2.043 1.00 0.00 C ATOM 94 O ARG A 7 11.256 2.268 0.856 1.00 0.00 O ATOM 95 CB ARG A 7 13.088 0.623 3.003 1.00 0.00 C ATOM 96 CG ARG A 7 13.443 0.287 4.455 1.00 0.00 C ATOM 97 CD ARG A 7 14.388 -0.916 4.488 1.00 0.00 C ATOM 98 NE ARG A 7 15.641 -0.610 3.793 1.00 0.00 N ATOM 99 CZ ARG A 7 16.576 -1.545 3.563 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.406 -2.786 3.950 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.673 -1.212 2.940 1.00 0.00 N ATOM 0 H ARG A 7 10.132 0.392 1.637 1.00 0.00 H new ATOM 0 HA ARG A 7 11.288 1.344 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.221 -0.256 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.759 1.393 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.915 1.146 4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.537 0.066 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.598 -1.192 5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.907 -1.775 4.020 1.00 0.00 H new ATOM 0 HE ARG A 7 15.808 0.344 3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.551 -3.056 4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.129 -3.481 3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.813 -0.249 2.633 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.390 -1.914 2.760 1.00 0.00 H new ATOM 115 N PRO A 8 11.862 3.547 2.603 1.00 0.00 N ATOM 116 CA PRO A 8 11.831 4.801 1.830 1.00 0.00 C ATOM 117 C PRO A 8 13.120 5.042 1.055 1.00 0.00 C ATOM 118 O PRO A 8 13.776 6.073 1.204 1.00 0.00 O ATOM 119 CB PRO A 8 11.651 5.845 2.919 1.00 0.00 C ATOM 120 CG PRO A 8 12.177 5.240 4.217 1.00 0.00 C ATOM 121 CD PRO A 8 12.240 3.722 4.024 1.00 0.00 C ATOM 0 HA PRO A 8 11.052 4.807 1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.195 6.757 2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.601 6.118 3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.164 5.638 4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.523 5.494 5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.237 3.331 4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.552 3.202 4.691 1.00 0.00 H new ATOM 129 N ASP A 9 13.469 4.070 0.224 1.00 0.00 N ATOM 130 CA ASP A 9 14.680 4.164 -0.586 1.00 0.00 C ATOM 131 C ASP A 9 14.411 4.976 -1.848 1.00 0.00 C ATOM 132 O ASP A 9 13.565 4.617 -2.666 1.00 0.00 O ATOM 133 CB ASP A 9 15.170 2.770 -0.983 1.00 0.00 C ATOM 134 CG ASP A 9 15.929 2.146 0.184 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.886 2.754 0.636 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.543 1.069 0.608 1.00 0.00 O ATOM 0 H ASP A 9 12.935 3.211 0.092 1.00 0.00 H new ATOM 0 HA ASP A 9 15.447 4.659 0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.324 2.140 -1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.817 2.836 -1.858 1.00 0.00 H new ATOM 141 N LYS A 10 15.141 6.078 -1.995 1.00 0.00 N ATOM 142 CA LYS A 10 14.974 6.940 -3.161 1.00 0.00 C ATOM 143 C LYS A 10 15.724 6.362 -4.360 1.00 0.00 C ATOM 144 O LYS A 10 16.859 5.953 -4.182 1.00 0.00 O ATOM 145 CB LYS A 10 15.499 8.353 -2.858 1.00 0.00 C ATOM 146 CG LYS A 10 14.412 9.391 -3.155 1.00 0.00 C ATOM 147 CD LYS A 10 13.289 9.263 -2.124 1.00 0.00 C ATOM 148 CE LYS A 10 11.983 9.787 -2.724 1.00 0.00 C ATOM 149 NZ LYS A 10 11.323 8.700 -3.501 1.00 0.00 N ATOM 150 OXT LYS A 10 15.150 6.337 -5.436 1.00 0.00 O ATOM 0 H LYS A 10 15.847 6.393 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 10 13.912 6.996 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.802 8.421 -1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.384 8.558 -3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.835 10.395 -3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.017 9.242 -4.160 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.172 8.221 -1.825 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.540 9.826 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.321 10.136 -1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.184 10.641 -3.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.435 9.055 -3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.955 8.387 -4.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.118 7.898 -2.871 1.00 0.00 H new TER 164 LYS A 10