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= -0.848 X(o=-0.85,f=-0.61) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.868 2.315 -5.496 1.00 0.00 N ATOM 2 CA LEU A 1 5.897 1.743 -4.584 1.00 0.00 C ATOM 3 C LEU A 1 5.226 1.256 -3.304 1.00 0.00 C ATOM 4 O LEU A 1 5.078 2.005 -2.339 1.00 0.00 O ATOM 5 CB LEU A 1 6.930 2.818 -4.240 1.00 0.00 C ATOM 6 CG LEU A 1 8.241 2.152 -3.820 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.386 3.161 -3.933 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.126 1.674 -2.370 1.00 0.00 C ATOM 0 H1 LEU A 1 5.324 2.647 -6.369 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.166 1.584 -5.729 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.394 3.113 -5.027 1.00 0.00 H new ATOM 0 HA LEU A 1 6.394 0.907 -5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.098 3.464 -5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.557 3.451 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 1 8.441 1.301 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.320 2.686 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.468 3.505 -4.964 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.187 4.012 -3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.059 1.199 -2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.926 2.526 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.310 0.956 -2.287 1.00 0.00 H new ATOM 22 N GLY A 2 4.822 -0.011 -3.307 1.00 0.00 N ATOM 23 CA GLY A 2 4.165 -0.594 -2.140 1.00 0.00 C ATOM 24 C GLY A 2 4.882 -1.862 -1.691 1.00 0.00 C ATOM 25 O GLY A 2 5.879 -1.809 -0.972 1.00 0.00 O ATOM 0 H GLY A 2 4.936 -0.648 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.152 0.130 -1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.127 -0.823 -2.379 1.00 0.00 H new ATOM 29 N ALA A 3 4.359 -3.008 -2.124 1.00 0.00 N ATOM 30 CA ALA A 3 4.952 -4.295 -1.762 1.00 0.00 C ATOM 31 C ALA A 3 4.920 -4.488 -0.248 1.00 0.00 C ATOM 32 O ALA A 3 5.865 -5.003 0.352 1.00 0.00 O ATOM 33 CB ALA A 3 6.401 -4.377 -2.251 1.00 0.00 C ATOM 0 H ALA A 3 3.534 -3.073 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 3 4.368 -5.082 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.825 -5.342 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.426 -4.270 -3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.985 -3.578 -1.794 1.00 0.00 H new ATOM 39 N SER A 4 3.816 -4.067 0.364 1.00 0.00 N ATOM 40 CA SER A 4 3.654 -4.194 1.812 1.00 0.00 C ATOM 41 C SER A 4 4.740 -3.423 2.541 1.00 0.00 C ATOM 42 O SER A 4 5.210 -3.824 3.606 1.00 0.00 O ATOM 43 CB SER A 4 3.721 -5.658 2.235 1.00 0.00 C ATOM 44 OG SER A 4 2.434 -6.247 2.103 1.00 0.00 O ATOM 0 H SER A 4 3.025 -3.638 -0.115 1.00 0.00 H new ATOM 0 HA SER A 4 2.678 -3.784 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.443 -6.193 1.618 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.064 -5.735 3.267 1.00 0.00 H new ATOM 0 HG SER A 4 2.476 -7.188 2.373 1.00 0.00 H new ATOM 50 N TRP A 5 5.117 -2.300 1.959 1.00 0.00 N ATOM 51 CA TRP A 5 6.136 -1.450 2.550 1.00 0.00 C ATOM 52 C TRP A 5 7.469 -2.174 2.673 1.00 0.00 C ATOM 53 O TRP A 5 7.597 -3.175 3.379 1.00 0.00 O ATOM 54 CB TRP A 5 5.707 -0.977 3.942 1.00 0.00 C ATOM 55 CG TRP A 5 6.141 0.432 4.129 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.526 1.501 3.589 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.276 0.936 4.877 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.209 2.646 3.970 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.299 2.346 4.768 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.275 0.310 5.637 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.288 3.107 5.395 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.267 1.069 6.268 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.275 2.466 6.150 1.00 0.00 C ATOM 0 H TRP A 5 4.734 -1.955 1.079 1.00 0.00 H new ATOM 0 HA TRP A 5 6.256 -0.594 1.886 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.625 -1.055 4.049 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.150 -1.612 4.709 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.647 1.472 2.963 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.941 3.591 3.696 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.279 -0.765 5.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.290 4.183 5.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.031 0.575 6.850 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.042 3.046 6.641 1.00 0.00 H new ATOM 74 N HIS A 6 8.463 -1.626 1.997 1.00 0.00 N ATOM 75 CA HIS A 6 9.809 -2.181 2.037 1.00 0.00 C ATOM 76 C HIS A 6 10.720 -1.221 2.795 1.00 0.00 C ATOM 77 O HIS A 6 11.442 -1.613 3.712 1.00 0.00 O ATOM 78 CB HIS A 6 10.351 -2.381 0.621 1.00 0.00 C ATOM 79 CG HIS A 6 10.036 -3.775 0.153 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.366 -4.896 0.897 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.420 -4.246 -0.981 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.951 -5.977 0.210 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.368 -5.635 -0.942 1.00 0.00 N ATOM 0 H HIS A 6 8.366 -0.796 1.412 1.00 0.00 H new ATOM 0 HA HIS A 6 9.779 -3.148 2.539 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.908 -1.650 -0.056 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.428 -2.216 0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.035 -3.631 -1.781 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.074 -6.995 0.549 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.970 -6.259 -1.643 1.00 0.00 H new ATOM 91 N ARG A 7 10.651 0.053 2.395 1.00 0.00 N ATOM 92 CA ARG A 7 11.440 1.133 3.013 1.00 0.00 C ATOM 93 C ARG A 7 11.547 2.315 2.040 1.00 0.00 C ATOM 94 O ARG A 7 11.507 2.123 0.825 1.00 0.00 O ATOM 95 CB ARG A 7 12.862 0.678 3.394 1.00 0.00 C ATOM 96 CG ARG A 7 12.916 0.384 4.895 1.00 0.00 C ATOM 97 CD ARG A 7 13.987 -0.671 5.175 1.00 0.00 C ATOM 98 NE ARG A 7 14.329 -0.694 6.599 1.00 0.00 N ATOM 99 CZ ARG A 7 15.439 -1.293 7.056 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.275 -1.890 6.241 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.693 -1.279 8.336 1.00 0.00 N ATOM 0 H ARG A 7 10.048 0.368 1.635 1.00 0.00 H new ATOM 0 HA ARG A 7 10.922 1.425 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.135 -0.212 2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.585 1.453 3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.139 1.297 5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.945 0.031 5.241 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.628 -1.653 4.866 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.878 -0.458 4.585 1.00 0.00 H new ATOM 0 HE ARG A 7 13.703 -0.240 7.264 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.087 -1.905 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.113 -2.339 6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.050 -0.816 8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.534 -1.731 8.694 1.00 0.00 H new ATOM 115 N PRO A 8 11.686 3.549 2.555 1.00 0.00 N ATOM 116 CA PRO A 8 11.799 4.742 1.696 1.00 0.00 C ATOM 117 C PRO A 8 13.225 4.986 1.216 1.00 0.00 C ATOM 118 O PRO A 8 13.791 6.063 1.406 1.00 0.00 O ATOM 119 CB PRO A 8 11.348 5.852 2.631 1.00 0.00 C ATOM 120 CG PRO A 8 11.581 5.364 4.057 1.00 0.00 C ATOM 121 CD PRO A 8 11.737 3.841 4.004 1.00 0.00 C ATOM 0 HA PRO A 8 11.215 4.658 0.779 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.909 6.767 2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.295 6.085 2.471 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.473 5.826 4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.745 5.641 4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.678 3.516 4.448 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.938 3.335 4.546 1.00 0.00 H new ATOM 129 N ASP A 9 13.795 3.967 0.587 1.00 0.00 N ATOM 130 CA ASP A 9 15.161 4.060 0.071 1.00 0.00 C ATOM 131 C ASP A 9 16.144 4.355 1.202 1.00 0.00 C ATOM 132 O ASP A 9 16.559 5.497 1.403 1.00 0.00 O ATOM 133 CB ASP A 9 15.259 5.165 -0.983 1.00 0.00 C ATOM 134 CG ASP A 9 16.561 5.009 -1.762 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.583 4.792 -1.132 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.516 5.111 -2.977 1.00 0.00 O ATOM 0 H ASP A 9 13.339 3.070 0.421 1.00 0.00 H new ATOM 0 HA ASP A 9 15.415 3.102 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.408 5.112 -1.662 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.224 6.144 -0.504 1.00 0.00 H new ATOM 141 N LYS A 10 16.510 3.310 1.940 1.00 0.00 N ATOM 142 CA LYS A 10 17.445 3.467 3.052 1.00 0.00 C ATOM 143 C LYS A 10 18.874 3.208 2.584 1.00 0.00 C ATOM 144 O LYS A 10 19.050 2.364 1.721 1.00 0.00 O ATOM 145 CB LYS A 10 17.096 2.493 4.185 1.00 0.00 C ATOM 146 CG LYS A 10 17.218 3.204 5.536 1.00 0.00 C ATOM 147 CD LYS A 10 18.660 3.107 6.038 1.00 0.00 C ATOM 148 CE LYS A 10 18.731 3.600 7.484 1.00 0.00 C ATOM 149 NZ LYS A 10 20.155 3.796 7.874 1.00 0.00 N ATOM 150 OXT LYS A 10 19.771 3.856 3.096 1.00 0.00 O ATOM 0 H LYS A 10 16.179 2.357 1.792 1.00 0.00 H new ATOM 0 HA LYS A 10 17.367 4.490 3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.082 2.115 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.764 1.632 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.927 4.250 5.436 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.539 2.752 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 10 19.009 2.076 5.976 1.00 0.00 H new ATOM 0 HD3 LYS A 10 19.317 3.704 5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.183 4.536 7.587 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.257 2.878 8.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.203 4.131 8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 20.665 2.894 7.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 20.593 4.500 7.247 1.00 0.00 H new TER 164 LYS A 10