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 25:sc= 0.311 USER MOD Single : A 6 HIS : no HD1:sc= -0.222 X(o=-0.22,f=0.044) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.612 -1.635 -0.723 1.00 0.00 N ATOM 2 CA LEU A 1 -6.107 -3.040 -0.739 1.00 0.00 C ATOM 3 C LEU A 1 -5.264 -3.865 -1.705 1.00 0.00 C ATOM 4 O LEU A 1 -5.637 -4.069 -2.860 1.00 0.00 O ATOM 5 CB LEU A 1 -7.571 -3.060 -1.190 1.00 0.00 C ATOM 6 CG LEU A 1 -8.304 -4.209 -0.494 1.00 0.00 C ATOM 7 CD1 LEU A 1 -8.995 -3.686 0.768 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.353 -4.796 -1.442 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.187 -1.072 -0.064 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.619 -1.620 -0.415 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.684 -1.230 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 1 -6.030 -3.464 0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.050 -2.111 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.628 -3.181 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.586 -4.983 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -9.517 -4.505 1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.249 -3.269 1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.712 -2.911 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.875 -5.614 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.070 -4.022 -1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -8.862 -5.170 -2.340 1.00 0.00 H new ATOM 22 N GLY A 2 -4.120 -4.338 -1.216 1.00 0.00 N ATOM 23 CA GLY A 2 -3.225 -5.143 -2.044 1.00 0.00 C ATOM 24 C GLY A 2 -1.906 -4.414 -2.283 1.00 0.00 C ATOM 25 O GLY A 2 -1.622 -3.962 -3.393 1.00 0.00 O ATOM 0 H GLY A 2 -3.793 -4.181 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.034 -6.099 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.703 -5.361 -2.999 1.00 0.00 H new ATOM 29 N ALA A 3 -1.103 -4.310 -1.228 1.00 0.00 N ATOM 30 CA ALA A 3 0.190 -3.636 -1.326 1.00 0.00 C ATOM 31 C ALA A 3 1.097 -4.065 -0.178 1.00 0.00 C ATOM 32 O ALA A 3 0.676 -4.786 0.727 1.00 0.00 O ATOM 33 CB ALA A 3 0.010 -2.117 -1.278 1.00 0.00 C ATOM 0 H ALA A 3 -1.321 -4.680 -0.303 1.00 0.00 H new ATOM 0 HA ALA A 3 0.645 -3.915 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.984 -1.633 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.618 -1.799 -2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.464 -1.836 -0.337 1.00 0.00 H new ATOM 39 N SER A 4 2.350 -3.619 -0.222 1.00 0.00 N ATOM 40 CA SER A 4 3.305 -3.970 0.825 1.00 0.00 C ATOM 41 C SER A 4 4.343 -2.871 1.007 1.00 0.00 C ATOM 42 O SER A 4 4.602 -2.077 0.103 1.00 0.00 O ATOM 43 CB SER A 4 4.016 -5.279 0.485 1.00 0.00 C ATOM 44 OG SER A 4 3.227 -6.372 0.935 1.00 0.00 O ATOM 0 H SER A 4 2.724 -3.022 -0.960 1.00 0.00 H new ATOM 0 HA SER A 4 2.747 -4.089 1.754 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.177 -5.350 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.998 -5.306 0.957 1.00 0.00 H new ATOM 0 HG SER A 4 2.286 -6.100 0.979 1.00 0.00 H new ATOM 50 N TRP A 5 4.923 -2.836 2.201 1.00 0.00 N ATOM 51 CA TRP A 5 5.927 -1.837 2.531 1.00 0.00 C ATOM 52 C TRP A 5 7.330 -2.420 2.404 1.00 0.00 C ATOM 53 O TRP A 5 7.536 -3.625 2.552 1.00 0.00 O ATOM 54 CB TRP A 5 5.724 -1.355 3.966 1.00 0.00 C ATOM 55 CG TRP A 5 6.125 0.075 4.079 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.427 1.118 3.583 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.302 0.632 4.722 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.104 2.290 3.885 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.267 2.039 4.589 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.385 0.054 5.403 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.278 2.845 5.119 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.400 0.858 5.936 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.347 2.250 5.796 1.00 0.00 C ATOM 0 H TRP A 5 4.714 -3.489 2.956 1.00 0.00 H new ATOM 0 HA TRP A 5 5.820 -1.004 1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.680 -1.473 4.255 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.315 -1.963 4.651 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.495 1.051 3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.784 3.222 3.621 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.436 -1.019 5.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.234 3.918 5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.228 0.402 6.458 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.132 2.865 6.211 1.00 0.00 H new ATOM 74 N HIS A 6 8.291 -1.544 2.137 1.00 0.00 N ATOM 75 CA HIS A 6 9.681 -1.963 1.999 1.00 0.00 C ATOM 76 C HIS A 6 10.583 -1.028 2.798 1.00 0.00 C ATOM 77 O HIS A 6 11.183 -1.423 3.797 1.00 0.00 O ATOM 78 CB HIS A 6 10.101 -1.939 0.523 1.00 0.00 C ATOM 79 CG HIS A 6 10.101 -3.339 -0.033 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.167 -3.848 -0.758 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.172 -4.349 0.026 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.856 -5.110 -1.104 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.651 -5.466 -0.651 1.00 0.00 N ATOM 0 H HIS A 6 8.135 -0.544 2.012 1.00 0.00 H new ATOM 0 HA HIS A 6 9.779 -2.980 2.380 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.417 -1.311 -0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.094 -1.500 0.425 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.215 -4.286 0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.502 -5.757 -1.678 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.183 -6.364 -0.775 1.00 0.00 H new ATOM 91 N ARG A 7 10.657 0.223 2.338 1.00 0.00 N ATOM 92 CA ARG A 7 11.475 1.261 2.988 1.00 0.00 C ATOM 93 C ARG A 7 11.699 2.427 2.014 1.00 0.00 C ATOM 94 O ARG A 7 11.735 2.224 0.800 1.00 0.00 O ATOM 95 CB ARG A 7 12.848 0.721 3.431 1.00 0.00 C ATOM 96 CG ARG A 7 12.827 0.426 4.934 1.00 0.00 C ATOM 97 CD ARG A 7 13.683 -0.808 5.224 1.00 0.00 C ATOM 98 NE ARG A 7 15.069 -0.422 5.502 1.00 0.00 N ATOM 99 CZ ARG A 7 15.969 -1.292 5.980 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.646 -2.539 6.226 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.190 -0.891 6.205 1.00 0.00 N ATOM 0 H ARG A 7 10.157 0.548 1.510 1.00 0.00 H new ATOM 0 HA ARG A 7 10.934 1.594 3.874 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.089 -0.186 2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.626 1.450 3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.207 1.284 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.803 0.258 5.268 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.273 -1.349 6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.653 -1.486 4.371 1.00 0.00 H new ATOM 0 HE ARG A 7 15.358 0.540 5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.694 -2.863 6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.347 -3.185 6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.452 0.077 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.883 -1.545 6.569 1.00 0.00 H new ATOM 115 N PRO A 8 11.859 3.661 2.525 1.00 0.00 N ATOM 116 CA PRO A 8 12.084 4.839 1.668 1.00 0.00 C ATOM 117 C PRO A 8 13.556 5.042 1.324 1.00 0.00 C ATOM 118 O PRO A 8 14.116 6.121 1.519 1.00 0.00 O ATOM 119 CB PRO A 8 11.580 5.970 2.545 1.00 0.00 C ATOM 120 CG PRO A 8 11.674 5.495 3.993 1.00 0.00 C ATOM 121 CD PRO A 8 11.821 3.971 3.970 1.00 0.00 C ATOM 0 HA PRO A 8 11.587 4.757 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.178 6.869 2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.552 6.226 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.527 5.955 4.492 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.783 5.786 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.730 3.646 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.985 3.478 4.467 1.00 0.00 H new ATOM 129 N ASP A 9 14.171 3.987 0.812 1.00 0.00 N ATOM 130 CA ASP A 9 15.584 4.041 0.439 1.00 0.00 C ATOM 131 C ASP A 9 16.446 4.371 1.658 1.00 0.00 C ATOM 132 O ASP A 9 17.419 5.119 1.569 1.00 0.00 O ATOM 133 CB ASP A 9 15.813 5.103 -0.642 1.00 0.00 C ATOM 134 CG ASP A 9 17.181 4.892 -1.280 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.494 3.759 -1.604 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.896 5.869 -1.435 1.00 0.00 O ATOM 0 H ASP A 9 13.721 3.087 0.644 1.00 0.00 H new ATOM 0 HA ASP A 9 15.868 3.063 0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.033 5.040 -1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.753 6.100 -0.206 1.00 0.00 H new ATOM 141 N LYS A 10 16.074 3.797 2.799 1.00 0.00 N ATOM 142 CA LYS A 10 16.814 4.031 4.036 1.00 0.00 C ATOM 143 C LYS A 10 17.079 2.711 4.754 1.00 0.00 C ATOM 144 O LYS A 10 17.574 2.753 5.868 1.00 0.00 O ATOM 145 CB LYS A 10 16.026 4.954 4.968 1.00 0.00 C ATOM 146 CG LYS A 10 16.330 6.413 4.620 1.00 0.00 C ATOM 147 CD LYS A 10 17.616 6.850 5.326 1.00 0.00 C ATOM 148 CE LYS A 10 17.948 8.291 4.938 1.00 0.00 C ATOM 149 NZ LYS A 10 19.427 8.467 4.905 1.00 0.00 N ATOM 150 OXT LYS A 10 16.785 1.677 4.178 1.00 0.00 O ATOM 0 H LYS A 10 15.273 3.173 2.893 1.00 0.00 H new ATOM 0 HA LYS A 10 17.762 4.503 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.958 4.761 4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.292 4.754 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.439 6.525 3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.500 7.051 4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.494 6.772 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.438 6.189 5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.521 8.524 3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.504 8.983 5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.654 9.447 4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.822 8.261 5.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.839 7.816 4.206 1.00 0.00 H new TER 164 LYS A 10