USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 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+ 145:sc= 0.0386 (180deg=0) USER MOD Single : A 4 SER OG : rot 120:sc= -0.0257 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.461 -9.718 -2.876 1.00 0.00 N ATOM 2 CA LEU A 1 -0.490 -8.695 -2.396 1.00 0.00 C ATOM 3 C LEU A 1 0.074 -7.930 -3.588 1.00 0.00 C ATOM 4 O LEU A 1 0.255 -8.485 -4.672 1.00 0.00 O ATOM 5 CB LEU A 1 0.652 -9.385 -1.646 1.00 0.00 C ATOM 6 CG LEU A 1 0.313 -9.459 -0.156 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.936 -10.719 0.446 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.873 -8.225 0.554 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.400 -10.564 -2.274 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.425 -9.330 -2.832 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.237 -9.976 -3.858 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.997 -8.001 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.809 -10.387 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.582 -8.835 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.769 -9.493 -0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.695 -10.772 1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.540 -11.599 -0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.018 -10.685 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.632 -8.276 1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.955 -8.193 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.431 -7.326 0.124 1.00 0.00 H new ATOM 22 N GLY A 2 0.349 -6.646 -3.377 1.00 0.00 N ATOM 23 CA GLY A 2 0.893 -5.808 -4.442 1.00 0.00 C ATOM 24 C GLY A 2 1.686 -4.642 -3.861 1.00 0.00 C ATOM 25 O GLY A 2 2.907 -4.573 -4.001 1.00 0.00 O ATOM 0 H GLY A 2 0.206 -6.167 -2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.536 -6.405 -5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.081 -5.428 -5.063 1.00 0.00 H new ATOM 29 N ALA A 3 0.977 -3.728 -3.206 1.00 0.00 N ATOM 30 CA ALA A 3 1.623 -2.565 -2.604 1.00 0.00 C ATOM 31 C ALA A 3 1.981 -2.847 -1.149 1.00 0.00 C ATOM 32 O ALA A 3 1.163 -2.669 -0.248 1.00 0.00 O ATOM 33 CB ALA A 3 0.698 -1.348 -2.658 1.00 0.00 C ATOM 0 H ALA A 3 -0.034 -3.768 -3.079 1.00 0.00 H new ATOM 0 HA ALA A 3 2.531 -2.357 -3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.197 -0.491 -2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.457 -1.120 -3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.220 -1.564 -2.112 1.00 0.00 H new ATOM 39 N SER A 4 3.216 -3.287 -0.932 1.00 0.00 N ATOM 40 CA SER A 4 3.678 -3.589 0.417 1.00 0.00 C ATOM 41 C SER A 4 4.934 -2.799 0.731 1.00 0.00 C ATOM 42 O SER A 4 5.844 -2.683 -0.090 1.00 0.00 O ATOM 43 CB SER A 4 3.967 -5.082 0.573 1.00 0.00 C ATOM 44 OG SER A 4 2.796 -5.823 0.257 1.00 0.00 O ATOM 0 H SER A 4 3.908 -3.441 -1.665 1.00 0.00 H new ATOM 0 HA SER A 4 2.887 -3.308 1.113 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.786 -5.376 -0.084 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.284 -5.298 1.593 1.00 0.00 H new ATOM 0 HG SER A 4 2.981 -6.422 -0.497 1.00 0.00 H new ATOM 50 N TRP A 5 4.959 -2.246 1.931 1.00 0.00 N ATOM 51 CA TRP A 5 6.083 -1.446 2.371 1.00 0.00 C ATOM 52 C TRP A 5 7.367 -2.265 2.408 1.00 0.00 C ATOM 53 O TRP A 5 7.350 -3.484 2.577 1.00 0.00 O ATOM 54 CB TRP A 5 5.814 -0.885 3.765 1.00 0.00 C ATOM 55 CG TRP A 5 6.451 0.456 3.883 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.018 1.569 3.259 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.627 0.836 4.645 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.855 2.621 3.594 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.864 2.216 4.449 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.499 0.122 5.482 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.936 2.866 5.065 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.577 0.770 6.102 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.796 2.139 5.895 1.00 0.00 C ATOM 0 H TRP A 5 4.211 -2.338 2.618 1.00 0.00 H new ATOM 0 HA TRP A 5 6.206 -0.632 1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.741 -0.808 3.938 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.212 -1.558 4.524 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.160 1.631 2.606 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.741 3.575 3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.339 -0.933 5.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.100 3.921 4.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.243 0.211 6.743 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.628 2.632 6.376 1.00 0.00 H new ATOM 74 N HIS A 6 8.477 -1.559 2.252 1.00 0.00 N ATOM 75 CA HIS A 6 9.792 -2.182 2.269 1.00 0.00 C ATOM 76 C HIS A 6 10.802 -1.218 2.882 1.00 0.00 C ATOM 77 O HIS A 6 11.565 -1.576 3.779 1.00 0.00 O ATOM 78 CB HIS A 6 10.224 -2.538 0.841 1.00 0.00 C ATOM 79 CG HIS A 6 10.086 -4.021 0.617 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.088 -4.917 0.955 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.068 -4.777 0.092 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.655 -6.150 0.632 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.429 -6.121 0.101 1.00 0.00 N ATOM 0 H HIS A 6 8.493 -0.549 2.111 1.00 0.00 H new ATOM 0 HA HIS A 6 9.748 -3.094 2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.612 -1.994 0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.257 -2.232 0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.129 -4.388 -0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.228 -7.053 0.784 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.877 -6.913 -0.227 1.00 0.00 H new ATOM 91 N ARG A 7 10.786 0.017 2.384 1.00 0.00 N ATOM 92 CA ARG A 7 11.692 1.053 2.877 1.00 0.00 C ATOM 93 C ARG A 7 11.518 2.339 2.059 1.00 0.00 C ATOM 94 O ARG A 7 11.050 2.293 0.921 1.00 0.00 O ATOM 95 CB ARG A 7 13.156 0.591 2.789 1.00 0.00 C ATOM 96 CG ARG A 7 13.676 0.275 4.191 1.00 0.00 C ATOM 97 CD ARG A 7 14.735 -0.826 4.111 1.00 0.00 C ATOM 98 NE ARG A 7 15.162 -1.228 5.453 1.00 0.00 N ATOM 99 CZ ARG A 7 15.794 -2.387 5.684 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.072 -3.218 4.707 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.144 -2.693 6.904 1.00 0.00 N ATOM 0 H ARG A 7 10.158 0.324 1.642 1.00 0.00 H new ATOM 0 HA ARG A 7 11.446 1.245 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.232 -0.291 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.767 1.368 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.102 1.171 4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.854 -0.044 4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.332 -1.687 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.594 -0.471 3.541 1.00 0.00 H new ATOM 0 HE ARG A 7 14.972 -0.605 6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.806 -2.987 3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.554 -4.095 4.905 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.936 -2.053 7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.625 -3.573 7.091 1.00 0.00 H new ATOM 115 N PRO A 8 11.893 3.500 2.622 1.00 0.00 N ATOM 116 CA PRO A 8 11.767 4.786 1.912 1.00 0.00 C ATOM 117 C PRO A 8 12.927 5.046 0.957 1.00 0.00 C ATOM 118 O PRO A 8 13.619 6.061 1.052 1.00 0.00 O ATOM 119 CB PRO A 8 11.768 5.787 3.053 1.00 0.00 C ATOM 120 CG PRO A 8 12.472 5.126 4.234 1.00 0.00 C ATOM 121 CD PRO A 8 12.460 3.615 3.985 1.00 0.00 C ATOM 0 HA PRO A 8 10.882 4.830 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.283 6.702 2.761 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.749 6.066 3.320 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.495 5.492 4.325 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.963 5.365 5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.462 3.190 4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.850 3.091 4.720 1.00 0.00 H new ATOM 129 N ASP A 9 13.124 4.113 0.039 1.00 0.00 N ATOM 130 CA ASP A 9 14.200 4.233 -0.942 1.00 0.00 C ATOM 131 C ASP A 9 13.631 4.573 -2.317 1.00 0.00 C ATOM 132 O ASP A 9 12.417 4.576 -2.520 1.00 0.00 O ATOM 133 CB ASP A 9 14.986 2.923 -1.038 1.00 0.00 C ATOM 134 CG ASP A 9 14.030 1.772 -1.334 1.00 0.00 C ATOM 135 OD1 ASP A 9 13.186 1.500 -0.497 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.157 1.182 -2.394 1.00 0.00 O ATOM 0 H ASP A 9 12.559 3.268 -0.050 1.00 0.00 H new ATOM 0 HA ASP A 9 14.866 5.032 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.738 2.995 -1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.517 2.737 -0.105 1.00 0.00 H new ATOM 141 N LYS A 10 14.525 4.859 -3.260 1.00 0.00 N ATOM 142 CA LYS A 10 14.105 5.201 -4.617 1.00 0.00 C ATOM 143 C LYS A 10 15.019 4.531 -5.639 1.00 0.00 C ATOM 144 O LYS A 10 14.626 4.450 -6.791 1.00 0.00 O ATOM 145 CB LYS A 10 14.149 6.715 -4.827 1.00 0.00 C ATOM 146 CG LYS A 10 12.890 7.350 -4.234 1.00 0.00 C ATOM 147 CD LYS A 10 13.072 8.867 -4.150 1.00 0.00 C ATOM 148 CE LYS A 10 11.722 9.529 -3.870 1.00 0.00 C ATOM 149 NZ LYS A 10 11.795 10.975 -4.224 1.00 0.00 N ATOM 150 OXT LYS A 10 16.097 4.110 -5.254 1.00 0.00 O ATOM 0 H LYS A 10 15.534 4.861 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 10 13.083 4.847 -4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.037 7.133 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.218 6.943 -5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.024 7.111 -4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 10 12.697 6.941 -3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.781 9.115 -3.361 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.488 9.246 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.938 9.041 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.460 9.414 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.877 11.426 -4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.532 11.436 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.027 11.074 -5.233 1.00 0.00 H new TER 164 LYS A 10