USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 8 LYS NZ :NH3+ 140:sc= -0.291 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.312 1.956 1.331 1.00 0.19 N ATOM 60 CA LEU A 5 8.212 1.572 2.448 1.00 0.20 C ATOM 61 C LEU A 5 9.162 0.481 1.954 1.00 0.19 C ATOM 62 O LEU A 5 10.350 0.510 2.223 1.00 0.27 O ATOM 63 CB LEU A 5 7.376 1.040 3.616 1.00 0.27 C ATOM 64 CG LEU A 5 6.773 2.213 4.401 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.406 2.591 3.824 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.606 1.813 5.869 1.00 0.51 C ATOM 0 HA LEU A 5 8.784 2.437 2.785 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.582 0.394 3.242 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.998 0.432 4.273 1.00 0.27 H new ATOM 0 HG LEU A 5 7.443 3.069 4.323 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.990 3.424 4.390 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.520 2.883 2.780 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.734 1.736 3.890 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.178 2.646 6.427 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.943 0.951 5.938 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.579 1.557 6.289 1.00 0.51 H new ATOM 78 N ALA A 6 8.645 -0.475 1.223 1.00 0.19 N ATOM 79 CA ALA A 6 9.511 -1.571 0.695 1.00 0.25 C ATOM 80 C ALA A 6 10.701 -0.958 -0.055 1.00 0.24 C ATOM 81 O ALA A 6 11.847 -1.291 0.198 1.00 0.32 O ATOM 82 CB ALA A 6 8.699 -2.447 -0.262 1.00 0.31 C ATOM 0 H ALA A 6 7.659 -0.543 0.969 1.00 0.19 H new ATOM 0 HA ALA A 6 9.875 -2.181 1.522 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.331 -3.247 -0.648 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.851 -2.879 0.270 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.336 -1.840 -1.091 1.00 0.31 H new ATOM 105 N LYS A 8 12.039 2.015 0.181 1.00 0.23 N ATOM 106 CA LYS A 8 12.931 2.634 1.202 1.00 0.25 C ATOM 107 C LYS A 8 13.595 1.526 2.021 1.00 0.27 C ATOM 108 O LYS A 8 14.797 1.521 2.223 1.00 0.33 O ATOM 109 CB LYS A 8 12.098 3.535 2.119 1.00 0.27 C ATOM 110 CG LYS A 8 11.587 4.738 1.320 1.00 0.29 C ATOM 111 CD LYS A 8 10.370 5.349 2.024 1.00 0.34 C ATOM 112 CE LYS A 8 9.641 6.295 1.067 1.00 0.38 C ATOM 113 NZ LYS A 8 9.249 5.540 -0.160 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.700 3.233 0.714 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.259 2.976 2.533 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.702 3.873 2.961 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.376 5.484 1.224 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.317 4.428 0.311 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.695 4.560 2.355 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.687 5.891 2.915 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.758 6.712 1.550 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.286 7.133 0.803 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.298 5.835 -0.460 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.929 5.738 -0.921 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.246 4.521 0.046 1.00 0.32 H new ATOM 127 N ALA A 9 12.822 0.578 2.483 1.00 0.26 N ATOM 128 CA ALA A 9 13.401 -0.539 3.283 1.00 0.28 C ATOM 129 C ALA A 9 14.449 -1.292 2.450 1.00 0.24 C ATOM 130 O ALA A 9 15.476 -1.717 2.959 1.00 0.24 O ATOM 131 CB ALA A 9 12.281 -1.501 3.692 1.00 0.32 C ATOM 0 H ALA A 9 11.813 0.530 2.340 1.00 0.26 H new ATOM 0 HA ALA A 9 13.881 -0.134 4.174 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.700 -2.319 4.277 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.543 -0.967 4.291 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.802 -1.902 2.799 1.00 0.32 H new ATOM 154 N PHE A 11 16.131 -0.042 -0.350 1.00 0.22 N ATOM 155 CA PHE A 11 17.259 0.896 -0.630 1.00 0.21 C ATOM 156 C PHE A 11 18.024 1.104 0.674 1.00 0.19 C ATOM 157 O PHE A 11 19.235 1.194 0.689 1.00 0.21 O ATOM 158 CB PHE A 11 16.681 2.213 -1.181 1.00 0.26 C ATOM 159 CG PHE A 11 17.371 3.430 -0.596 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.133 4.263 -1.422 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.210 3.750 0.756 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.731 5.414 -0.893 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.816 4.893 1.286 1.00 0.42 C ATOM 164 CZ PHE A 11 18.574 5.728 0.460 1.00 0.49 C ATOM 0 HA PHE A 11 17.946 0.499 -1.377 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.782 2.226 -2.266 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.615 2.261 -0.960 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.260 4.019 -2.466 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.615 3.112 1.393 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.315 6.060 -1.532 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.699 5.131 2.333 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.038 6.615 0.867 1.00 0.49 H new ATOM 174 N ALA A 12 17.322 1.148 1.776 1.00 0.20 N ATOM 175 CA ALA A 12 18.000 1.323 3.087 1.00 0.20 C ATOM 176 C ALA A 12 18.993 0.179 3.294 1.00 0.17 C ATOM 177 O ALA A 12 20.001 0.339 3.945 1.00 0.21 O ATOM 178 CB ALA A 12 16.954 1.306 4.205 1.00 0.24 C ATOM 0 H ALA A 12 16.306 1.070 1.821 1.00 0.20 H new ATOM 0 HA ALA A 12 18.531 2.275 3.105 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.448 1.434 5.168 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.244 2.118 4.051 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.424 0.353 4.193 1.00 0.24 H new ATOM 184 N ARG A 13 18.716 -0.975 2.747 1.00 0.17 N ATOM 185 CA ARG A 13 19.653 -2.125 2.922 1.00 0.19 C ATOM 186 C ARG A 13 20.853 -1.988 1.971 1.00 0.19 C ATOM 187 O ARG A 13 21.986 -1.863 2.401 1.00 0.24 O ATOM 188 CB ARG A 13 18.904 -3.427 2.623 1.00 0.23 C ATOM 189 CG ARG A 13 18.032 -3.804 3.824 1.00 0.27 C ATOM 190 CD ARG A 13 16.942 -4.782 3.381 1.00 0.31 C ATOM 191 NE ARG A 13 15.724 -4.014 2.989 1.00 0.28 N ATOM 192 CZ ARG A 13 14.633 -4.637 2.678 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.494 -5.155 1.502 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 13.683 -4.738 3.545 1.00 0.31 N ATOM 0 H ARG A 13 17.885 -1.171 2.189 1.00 0.17 H new ATOM 0 HA ARG A 13 20.023 -2.135 3.947 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.285 -3.306 1.734 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.614 -4.226 2.411 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.645 -4.256 4.604 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.580 -2.910 4.253 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.294 -5.382 2.542 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.706 -5.473 4.190 1.00 0.31 H new ATOM 0 HE ARG A 13 15.751 -2.995 2.966 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.245 -5.073 0.817 1.00 0.40 H new ATOM 0 HH12 ARG A 13 13.633 -5.646 1.259 1.00 0.40 H new ATOM 0 HH21 ARG A 13 13.793 -4.328 4.472 1.00 0.31 H new ATOM 0 HH22 ARG A 13 12.822 -5.228 3.303 1.00 0.31 H new ATOM 225 N LEU A 15 21.908 0.455 0.236 1.00 0.20 N ATOM 226 CA LEU A 15 22.668 1.721 0.426 1.00 0.25 C ATOM 227 C LEU A 15 23.215 1.822 1.860 1.00 0.26 C ATOM 228 O LEU A 15 24.074 2.634 2.142 1.00 0.31 O ATOM 229 CB LEU A 15 21.749 2.908 0.097 1.00 0.27 C ATOM 230 CG LEU A 15 21.591 3.018 -1.428 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.472 2.092 -1.904 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.249 4.458 -1.801 1.00 0.28 C ATOM 0 HA LEU A 15 23.526 1.735 -0.247 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.775 2.770 0.566 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.169 3.830 0.499 1.00 0.27 H new ATOM 0 HG LEU A 15 22.526 2.726 -1.906 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.366 2.176 -2.986 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.715 1.062 -1.642 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.535 2.377 -1.425 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.137 4.537 -2.882 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.316 4.747 -1.317 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.050 5.120 -1.470 1.00 0.28 H new ATOM 244 N ALA A 16 22.747 1.002 2.765 1.00 0.27 N ATOM 245 CA ALA A 16 23.273 1.069 4.166 1.00 0.30 C ATOM 246 C ALA A 16 24.701 0.511 4.220 1.00 0.27 C ATOM 247 O ALA A 16 25.535 0.997 4.956 1.00 0.35 O ATOM 248 CB ALA A 16 22.381 0.250 5.101 1.00 0.38 C ATOM 0 H ALA A 16 22.031 0.295 2.600 1.00 0.27 H new ATOM 0 HA ALA A 16 23.277 2.111 4.485 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.772 0.305 6.117 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.367 0.650 5.080 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.368 -0.789 4.773 1.00 0.38 H new