USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -41:sc= 0.173 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.113 5.593 10.932 1.00 0.00 N ATOM 36 CA LYS A 3 0.410 5.718 9.576 1.00 0.00 C ATOM 37 C LYS A 3 0.699 4.355 8.968 1.00 0.00 C ATOM 38 O LYS A 3 1.384 4.260 7.950 1.00 0.00 O ATOM 39 CB LYS A 3 1.676 6.576 9.568 1.00 0.00 C ATOM 40 CG LYS A 3 1.816 7.441 8.326 1.00 0.00 C ATOM 41 CD LYS A 3 3.012 8.374 8.428 1.00 0.00 C ATOM 42 CE LYS A 3 4.203 7.840 7.649 1.00 0.00 C ATOM 43 NZ LYS A 3 4.266 8.407 6.273 1.00 0.00 N ATOM 0 HA LYS A 3 -0.353 6.206 8.969 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.676 7.217 10.449 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.547 5.925 9.648 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.924 6.804 7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.908 8.027 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.740 9.359 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.288 8.501 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.123 8.079 8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.141 6.753 7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.092 8.018 5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.400 8.157 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.351 9.442 6.328 1.00 0.00 H new ATOM 57 N VAL A 4 0.132 3.298 9.554 1.00 0.00 N ATOM 58 CA VAL A 4 0.304 1.962 8.998 1.00 0.00 C ATOM 59 C VAL A 4 -0.160 1.978 7.548 1.00 0.00 C ATOM 60 O VAL A 4 0.211 1.127 6.740 1.00 0.00 O ATOM 61 CB VAL A 4 -0.490 0.901 9.783 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.155 -0.496 9.284 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.213 1.023 11.274 1.00 0.00 C ATOM 0 H VAL A 4 -0.439 3.342 10.398 1.00 0.00 H new ATOM 0 HA VAL A 4 1.358 1.694 9.067 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.553 1.074 9.618 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.726 -1.231 9.851 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.409 -0.576 8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.911 -0.684 9.416 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.782 0.266 11.813 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.851 0.877 11.459 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.509 2.014 11.619 1.00 0.00 H new ATOM 73 N SER A 5 -0.958 3.000 7.241 1.00 0.00 N ATOM 74 CA SER A 5 -1.487 3.233 5.911 1.00 0.00 C ATOM 75 C SER A 5 -0.426 2.990 4.851 1.00 0.00 C ATOM 76 O SER A 5 -0.724 2.565 3.737 1.00 0.00 O ATOM 77 CB SER A 5 -1.982 4.676 5.830 1.00 0.00 C ATOM 78 OG SER A 5 -2.823 4.873 4.707 1.00 0.00 O ATOM 0 H SER A 5 -1.256 3.696 7.925 1.00 0.00 H new ATOM 0 HA SER A 5 -2.308 2.540 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.525 4.927 6.741 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.129 5.352 5.770 1.00 0.00 H new ATOM 0 HG SER A 5 -2.455 4.395 3.935 1.00 0.00 H new ATOM 84 N LYS A 6 0.813 3.261 5.219 1.00 0.00 N ATOM 85 CA LYS A 6 1.941 3.071 4.319 1.00 0.00 C ATOM 86 C LYS A 6 2.036 1.612 3.902 1.00 0.00 C ATOM 87 O LYS A 6 2.134 1.300 2.715 1.00 0.00 O ATOM 88 CB LYS A 6 3.242 3.516 4.988 1.00 0.00 C ATOM 89 CG LYS A 6 4.443 3.502 4.054 1.00 0.00 C ATOM 90 CD LYS A 6 5.573 2.648 4.607 1.00 0.00 C ATOM 91 CE LYS A 6 6.453 3.438 5.562 1.00 0.00 C ATOM 92 NZ LYS A 6 7.889 3.062 5.433 1.00 0.00 N ATOM 0 H LYS A 6 1.067 3.616 6.141 1.00 0.00 H new ATOM 0 HA LYS A 6 1.784 3.683 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.111 4.523 5.383 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.445 2.864 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.142 3.120 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.798 4.521 3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.157 1.784 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.178 2.266 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.338 4.504 5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.123 3.266 6.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.456 3.623 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.003 2.050 5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.211 3.250 4.462 1.00 0.00 H new ATOM 106 N ARG A 7 1.985 0.716 4.884 1.00 0.00 N ATOM 107 CA ARG A 7 2.043 -0.711 4.601 1.00 0.00 C ATOM 108 C ARG A 7 0.856 -1.106 3.737 1.00 0.00 C ATOM 109 O ARG A 7 0.991 -1.879 2.789 1.00 0.00 O ATOM 110 CB ARG A 7 2.041 -1.520 5.898 1.00 0.00 C ATOM 111 CG ARG A 7 3.433 -1.853 6.411 1.00 0.00 C ATOM 112 CD ARG A 7 3.390 -2.918 7.496 1.00 0.00 C ATOM 113 NE ARG A 7 4.099 -2.499 8.703 1.00 0.00 N ATOM 114 CZ ARG A 7 4.450 -3.330 9.683 1.00 0.00 C ATOM 115 NH1 ARG A 7 4.161 -4.622 9.602 1.00 0.00 N ATOM 116 NH2 ARG A 7 5.092 -2.866 10.746 1.00 0.00 N ATOM 0 H ARG A 7 1.904 0.952 5.873 1.00 0.00 H new ATOM 0 HA ARG A 7 2.968 -0.926 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.505 -0.960 6.664 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.491 -2.447 5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.053 -2.200 5.584 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.902 -0.951 6.804 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.352 -3.141 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.832 -3.839 7.117 1.00 0.00 H new ATOM 0 HE ARG A 7 4.339 -1.513 8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.667 -4.984 8.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.432 -5.254 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.317 -1.873 10.813 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.361 -3.502 11.497 1.00 0.00 H new ATOM 130 N LEU A 8 -0.305 -0.545 4.059 1.00 0.00 N ATOM 131 CA LEU A 8 -1.513 -0.813 3.299 1.00 0.00 C ATOM 132 C LEU A 8 -1.352 -0.273 1.888 1.00 0.00 C ATOM 133 O LEU A 8 -1.692 -0.940 0.911 1.00 0.00 O ATOM 134 CB LEU A 8 -2.728 -0.173 3.974 1.00 0.00 C ATOM 135 CG LEU A 8 -3.405 -1.032 5.043 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.113 -2.217 4.405 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.388 -1.506 6.070 1.00 0.00 C ATOM 0 H LEU A 8 -0.431 0.097 4.841 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.675 -1.890 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.418 0.768 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.463 0.071 3.207 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.150 -0.422 5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.589 -2.817 5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.870 -1.857 3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.388 -2.828 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.888 -2.116 6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.620 -2.099 5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.927 -0.643 6.550 1.00 0.00 H new ATOM 149 N GLU A 9 -0.810 0.939 1.788 1.00 0.00 N ATOM 150 CA GLU A 9 -0.581 1.559 0.493 1.00 0.00 C ATOM 151 C GLU A 9 0.391 0.716 -0.327 1.00 0.00 C ATOM 152 O GLU A 9 0.349 0.723 -1.557 1.00 0.00 O ATOM 153 CB GLU A 9 -0.036 2.979 0.667 1.00 0.00 C ATOM 154 CG GLU A 9 -0.951 4.054 0.104 1.00 0.00 C ATOM 155 CD GLU A 9 -2.014 4.490 1.092 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.448 3.649 1.908 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.414 5.673 1.051 1.00 0.00 O ATOM 0 H GLU A 9 -0.524 1.506 2.586 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.531 1.617 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.126 3.170 1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.936 3.049 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.354 4.918 -0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.432 3.680 -0.800 1.00 0.00 H new ATOM 164 N LYS A 10 1.259 -0.021 0.365 1.00 0.00 N ATOM 165 CA LYS A 10 2.228 -0.879 -0.303 1.00 0.00 C ATOM 166 C LYS A 10 1.524 -2.063 -0.954 1.00 0.00 C ATOM 167 O LYS A 10 1.816 -2.423 -2.094 1.00 0.00 O ATOM 168 CB LYS A 10 3.278 -1.376 0.694 1.00 0.00 C ATOM 169 CG LYS A 10 4.470 -2.053 0.035 1.00 0.00 C ATOM 170 CD LYS A 10 4.714 -3.440 0.608 1.00 0.00 C ATOM 171 CE LYS A 10 5.430 -3.372 1.947 1.00 0.00 C ATOM 172 NZ LYS A 10 6.899 -3.570 1.802 1.00 0.00 N ATOM 0 H LYS A 10 1.309 -0.039 1.384 1.00 0.00 H new ATOM 0 HA LYS A 10 2.729 -0.298 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.632 -0.533 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.809 -2.077 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.299 -2.127 -1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.360 -1.440 0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.762 -3.957 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.308 -4.025 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.238 -2.405 2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.025 -4.133 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.351 -3.517 2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.084 -4.503 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.290 -2.829 1.186 1.00 0.00 H new ATOM 186 N LEU A 11 0.589 -2.659 -0.221 1.00 0.00 N ATOM 187 CA LEU A 11 -0.167 -3.798 -0.725 1.00 0.00 C ATOM 188 C LEU A 11 -1.127 -3.364 -1.828 1.00 0.00 C ATOM 189 O LEU A 11 -1.426 -4.131 -2.744 1.00 0.00 O ATOM 190 CB LEU A 11 -0.942 -4.467 0.414 1.00 0.00 C ATOM 191 CG LEU A 11 -0.839 -5.993 0.458 1.00 0.00 C ATOM 192 CD1 LEU A 11 -1.235 -6.594 -0.881 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.571 -6.419 0.840 1.00 0.00 C ATOM 0 H LEU A 11 0.337 -2.371 0.725 1.00 0.00 H new ATOM 0 HA LEU A 11 0.537 -4.517 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.583 -4.066 1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.993 -4.191 0.329 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.529 -6.364 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.155 -7.680 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.263 -6.316 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.571 -6.218 -1.659 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.628 -7.507 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.278 -6.037 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.818 -6.018 1.823 1.00 0.00 H new