USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 105 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.0897 (180deg=-0.052) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -8:sc= 0.963 USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= -0.677 (180deg=-0.755) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= -3.81! (180deg=-4.09!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.693 -2.299 -1.854 1.00 0.00 N ATOM 2 CA MET A 1 -5.848 -1.994 -0.671 1.00 0.00 C ATOM 3 C MET A 1 -4.628 -1.172 -1.067 1.00 0.00 C ATOM 4 O MET A 1 -4.432 -0.854 -2.240 1.00 0.00 O ATOM 5 CB MET A 1 -5.395 -3.289 0.004 1.00 0.00 C ATOM 6 CG MET A 1 -6.505 -4.010 0.744 1.00 0.00 C ATOM 7 SD MET A 1 -5.979 -5.604 1.402 1.00 0.00 S ATOM 8 CE MET A 1 -7.462 -6.119 2.262 1.00 0.00 C ATOM 0 H1 MET A 1 -7.633 -1.871 -1.729 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.247 -1.910 -2.709 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.792 -3.329 -1.953 1.00 0.00 H new ATOM 0 HA MET A 1 -6.448 -1.411 0.028 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.980 -3.957 -0.751 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.591 -3.062 0.704 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.859 -3.382 1.562 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.348 -4.160 0.070 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.295 -7.092 2.724 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.708 -5.389 3.033 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.287 -6.190 1.553 1.00 0.00 H new ATOM 20 N ASP A 2 -3.810 -0.831 -0.075 1.00 0.00 N ATOM 21 CA ASP A 2 -2.603 -0.048 -0.310 1.00 0.00 C ATOM 22 C ASP A 2 -1.533 -0.387 0.721 1.00 0.00 C ATOM 23 O ASP A 2 -1.382 0.303 1.730 1.00 0.00 O ATOM 24 CB ASP A 2 -2.920 1.448 -0.268 1.00 0.00 C ATOM 25 CG ASP A 2 -3.946 1.854 -1.309 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.544 2.183 -2.443 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.154 1.839 -0.988 1.00 0.00 O ATOM 0 H ASP A 2 -3.963 -1.086 0.901 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.222 -0.298 -1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.290 1.710 0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.003 2.015 -0.426 1.00 0.00 H new ATOM 32 N VAL A 3 -0.795 -1.457 0.455 1.00 0.00 N ATOM 33 CA VAL A 3 0.262 -1.910 1.349 1.00 0.00 C ATOM 34 C VAL A 3 1.353 -2.633 0.562 1.00 0.00 C ATOM 35 O VAL A 3 2.491 -2.756 1.016 1.00 0.00 O ATOM 36 CB VAL A 3 -0.305 -2.841 2.443 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.210 -3.897 1.825 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.811 -3.490 3.249 1.00 0.00 C ATOM 0 H VAL A 3 -0.911 -2.031 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 3 0.695 -1.034 1.831 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.898 -2.235 3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.601 -4.545 2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.038 -3.410 1.310 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.640 -4.493 1.113 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.379 -4.139 4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.443 -4.080 2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.411 -2.716 3.729 1.00 0.00 H new ATOM 48 N PHE A 4 0.993 -3.098 -0.629 1.00 0.00 N ATOM 49 CA PHE A 4 1.933 -3.807 -1.494 1.00 0.00 C ATOM 50 C PHE A 4 3.026 -2.859 -1.972 1.00 0.00 C ATOM 51 O PHE A 4 4.191 -2.999 -1.602 1.00 0.00 O ATOM 52 CB PHE A 4 1.220 -4.421 -2.706 1.00 0.00 C ATOM 53 CG PHE A 4 -0.273 -4.246 -2.697 1.00 0.00 C ATOM 54 CD1 PHE A 4 -0.844 -3.021 -3.008 1.00 0.00 C ATOM 55 CD2 PHE A 4 -1.104 -5.306 -2.370 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.216 -2.859 -2.993 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.477 -5.149 -2.354 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.032 -3.923 -2.665 1.00 0.00 C ATOM 0 H PHE A 4 0.056 -2.997 -1.019 1.00 0.00 H new ATOM 0 HA PHE A 4 2.378 -4.613 -0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.622 -3.973 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.449 -5.486 -2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.210 -2.185 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.674 -6.266 -2.125 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.650 -1.901 -3.238 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.114 -5.983 -2.099 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.105 -3.797 -2.652 1.00 0.00 H new ATOM 68 N MET A 5 2.634 -1.895 -2.799 1.00 0.00 N ATOM 69 CA MET A 5 3.569 -0.912 -3.329 1.00 0.00 C ATOM 70 C MET A 5 4.081 -0.009 -2.207 1.00 0.00 C ATOM 71 O MET A 5 3.329 0.367 -1.309 1.00 0.00 O ATOM 72 CB MET A 5 2.890 -0.087 -4.426 1.00 0.00 C ATOM 73 CG MET A 5 3.780 0.982 -5.029 1.00 0.00 C ATOM 74 SD MET A 5 5.341 0.321 -5.644 1.00 0.00 S ATOM 75 CE MET A 5 6.144 1.820 -6.210 1.00 0.00 C ATOM 0 H MET A 5 1.672 -1.775 -3.117 1.00 0.00 H new ATOM 0 HA MET A 5 4.424 -1.430 -3.764 1.00 0.00 H new ATOM 0 HB2 MET A 5 2.557 -0.758 -5.218 1.00 0.00 H new ATOM 0 HB3 MET A 5 1.999 0.386 -4.013 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.250 1.472 -5.846 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.984 1.745 -4.278 1.00 0.00 H new ATOM 0 HE1 MET A 5 7.124 1.575 -6.619 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.535 2.290 -6.983 1.00 0.00 H new ATOM 0 HE3 MET A 5 6.262 2.508 -5.373 1.00 0.00 H new ATOM 85 N LYS A 6 5.367 0.333 -2.266 1.00 0.00 N ATOM 86 CA LYS A 6 5.987 1.172 -1.242 1.00 0.00 C ATOM 87 C LYS A 6 5.538 2.626 -1.346 1.00 0.00 C ATOM 88 O LYS A 6 5.790 3.423 -0.441 1.00 0.00 O ATOM 89 CB LYS A 6 7.511 1.094 -1.349 1.00 0.00 C ATOM 90 CG LYS A 6 8.053 -0.328 -1.395 1.00 0.00 C ATOM 91 CD LYS A 6 7.676 -1.121 -0.151 1.00 0.00 C ATOM 92 CE LYS A 6 8.320 -0.545 1.100 1.00 0.00 C ATOM 93 NZ LYS A 6 7.972 -1.330 2.317 1.00 0.00 N ATOM 0 H LYS A 6 5.999 0.042 -3.012 1.00 0.00 H new ATOM 0 HA LYS A 6 5.666 0.792 -0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.830 1.623 -2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.952 1.614 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.667 -0.835 -2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.138 -0.300 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.592 -1.122 -0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.984 -2.159 -0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.403 -0.529 0.976 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.999 0.488 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.431 -0.904 3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.941 -1.325 2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.301 -2.310 2.204 1.00 0.00 H new ATOM 107 N GLY A 7 4.879 2.973 -2.447 1.00 0.00 N ATOM 108 CA GLY A 7 4.417 4.338 -2.629 1.00 0.00 C ATOM 109 C GLY A 7 3.178 4.426 -3.499 1.00 0.00 C ATOM 110 O GLY A 7 3.261 4.297 -4.721 1.00 0.00 O ATOM 0 H GLY A 7 4.657 2.337 -3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.204 4.778 -1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.214 4.930 -3.078 1.00 0.00 H new ATOM 114 N LEU A 8 2.029 4.646 -2.868 1.00 0.00 N ATOM 115 CA LEU A 8 0.770 4.757 -3.595 1.00 0.00 C ATOM 116 C LEU A 8 -0.299 5.442 -2.746 1.00 0.00 C ATOM 117 O LEU A 8 -0.976 6.358 -3.213 1.00 0.00 O ATOM 118 CB LEU A 8 0.283 3.374 -4.052 1.00 0.00 C ATOM 119 CG LEU A 8 -0.220 2.438 -2.948 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.798 1.166 -3.551 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.898 2.101 -1.970 1.00 0.00 C ATOM 0 H LEU A 8 1.944 4.751 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 8 0.949 5.372 -4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.521 3.515 -4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.100 2.878 -4.576 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.008 2.954 -2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.150 0.513 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.631 1.420 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.027 0.653 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.516 1.435 -1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.711 1.609 -2.503 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.268 3.018 -1.510 1.00 0.00 H new ATOM 133 N SER A 9 -0.435 5.003 -1.496 1.00 0.00 N ATOM 134 CA SER A 9 -1.423 5.572 -0.584 1.00 0.00 C ATOM 135 C SER A 9 -1.127 5.173 0.860 1.00 0.00 C ATOM 136 O SER A 9 -1.260 5.986 1.774 1.00 0.00 O ATOM 137 CB SER A 9 -2.831 5.112 -0.967 1.00 0.00 C ATOM 138 OG SER A 9 -3.206 5.606 -2.240 1.00 0.00 O ATOM 0 H SER A 9 0.128 4.254 -1.092 1.00 0.00 H new ATOM 0 HA SER A 9 -1.366 6.658 -0.665 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.871 4.023 -0.971 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.544 5.455 -0.217 1.00 0.00 H new ATOM 0 HG SER A 9 -2.530 6.242 -2.556 1.00 0.00 H new ATOM 144 N LYS A 10 -0.720 3.921 1.055 1.00 0.00 N ATOM 145 CA LYS A 10 -0.408 3.409 2.383 1.00 0.00 C ATOM 146 C LYS A 10 -1.564 3.642 3.353 1.00 0.00 C ATOM 147 O LYS A 10 -1.568 4.616 4.109 1.00 0.00 O ATOM 148 CB LYS A 10 0.871 4.060 2.920 1.00 0.00 C ATOM 149 CG LYS A 10 2.023 4.077 1.920 1.00 0.00 C ATOM 150 CD LYS A 10 2.199 2.740 1.215 1.00 0.00 C ATOM 151 CE LYS A 10 2.336 1.589 2.197 1.00 0.00 C ATOM 152 NZ LYS A 10 2.726 0.322 1.517 1.00 0.00 N ATOM 0 H LYS A 10 -0.599 3.241 0.305 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.250 2.334 2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.648 5.084 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.189 3.528 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.845 4.855 1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.946 4.336 2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.345 2.560 0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.083 2.780 0.579 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.082 1.841 2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.391 1.444 2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.629 -0.473 2.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.108 0.164 0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.714 0.388 1.199 1.00 0.00 H new ATOM 166 N ALA A 11 -2.540 2.738 3.329 1.00 0.00 N ATOM 167 CA ALA A 11 -3.702 2.841 4.203 1.00 0.00 C ATOM 168 C ALA A 11 -3.624 1.830 5.343 1.00 0.00 C ATOM 169 O ALA A 11 -4.189 2.045 6.415 1.00 0.00 O ATOM 170 CB ALA A 11 -4.982 2.640 3.405 1.00 0.00 C ATOM 0 H ALA A 11 -2.548 1.925 2.712 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.710 3.840 4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.842 2.719 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.051 3.403 2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.971 1.653 2.942 1.00 0.00 H new ATOM 176 N LYS A 12 -2.924 0.726 5.101 1.00 0.00 N ATOM 177 CA LYS A 12 -2.772 -0.322 6.106 1.00 0.00 C ATOM 178 C LYS A 12 -1.976 0.184 7.305 1.00 0.00 C ATOM 179 O LYS A 12 -2.607 0.645 8.280 1.00 0.00 O ATOM 180 CB LYS A 12 -2.083 -1.549 5.500 1.00 0.00 C ATOM 181 CG LYS A 12 -3.007 -2.447 4.687 1.00 0.00 C ATOM 182 CD LYS A 12 -3.496 -1.764 3.419 1.00 0.00 C ATOM 183 CE LYS A 12 -4.875 -1.160 3.617 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.466 -0.685 2.336 1.00 0.00 N ATOM 185 OXT LYS A 12 -0.730 0.115 7.260 1.00 0.00 O ATOM 0 H LYS A 12 -2.453 0.533 4.217 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.767 -0.607 6.448 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.266 -1.214 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.639 -2.136 6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.481 -3.365 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.863 -2.734 5.298 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.793 -0.984 3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.526 -2.486 2.603 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.534 -1.902 4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.809 -0.327 4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.376 -0.219 2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.818 -0.008 1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.617 -1.495 1.702 1.00 0.00 H new