USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.580 1.805 1.411 1.00 0.19 N ATOM 60 CA LEU A 5 8.372 1.183 2.506 1.00 0.20 C ATOM 61 C LEU A 5 9.289 0.099 1.931 1.00 0.19 C ATOM 62 O LEU A 5 10.485 0.120 2.141 1.00 0.27 O ATOM 63 CB LEU A 5 7.417 0.561 3.530 1.00 0.27 C ATOM 64 CG LEU A 5 7.012 1.618 4.564 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.803 2.409 4.061 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.649 0.929 5.879 1.00 0.51 C ATOM 0 HA LEU A 5 8.982 1.945 2.991 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.532 0.172 3.027 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.898 -0.282 4.026 1.00 0.27 H new ATOM 0 HG LEU A 5 7.848 2.300 4.720 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.523 3.157 4.803 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.057 2.904 3.124 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.966 1.730 3.897 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.361 1.679 6.615 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.817 0.245 5.714 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.510 0.371 6.247 1.00 0.51 H new ATOM 78 N ALA A 6 8.740 -0.842 1.207 1.00 0.19 N ATOM 79 CA ALA A 6 9.586 -1.926 0.617 1.00 0.25 C ATOM 80 C ALA A 6 10.777 -1.305 -0.125 1.00 0.24 C ATOM 81 O ALA A 6 11.922 -1.661 0.099 1.00 0.32 O ATOM 82 CB ALA A 6 8.745 -2.750 -0.363 1.00 0.31 C ATOM 0 H ALA A 6 7.744 -0.908 0.998 1.00 0.19 H new ATOM 0 HA ALA A 6 9.956 -2.572 1.413 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.359 -3.540 -0.794 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.901 -3.194 0.165 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.375 -2.103 -1.159 1.00 0.31 H new ATOM 105 N LYS A 8 12.018 1.858 0.041 1.00 0.23 N ATOM 106 CA LYS A 8 12.859 2.585 1.036 1.00 0.25 C ATOM 107 C LYS A 8 13.588 1.568 1.920 1.00 0.27 C ATOM 108 O LYS A 8 14.775 1.682 2.179 1.00 0.33 O ATOM 109 CB LYS A 8 11.952 3.462 1.902 1.00 0.27 C ATOM 110 CG LYS A 8 11.440 4.645 1.069 1.00 0.29 C ATOM 111 CD LYS A 8 10.157 5.204 1.697 1.00 0.34 C ATOM 112 CE LYS A 8 9.616 6.347 0.833 1.00 0.38 C ATOM 113 NZ LYS A 8 8.424 6.951 1.498 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.592 3.208 0.523 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.112 2.877 2.277 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.501 3.825 2.771 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.201 5.424 1.020 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.245 4.324 0.046 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.409 4.415 1.784 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.361 5.563 2.706 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.387 7.104 0.687 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.345 5.974 -0.155 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.056 7.727 0.912 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 7.687 6.226 1.615 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.697 7.321 2.431 1.00 0.32 H new ATOM 127 N ALA A 9 12.879 0.570 2.378 1.00 0.26 N ATOM 128 CA ALA A 9 13.500 -0.471 3.247 1.00 0.28 C ATOM 129 C ALA A 9 14.592 -1.224 2.478 1.00 0.24 C ATOM 130 O ALA A 9 15.672 -1.449 2.989 1.00 0.24 O ATOM 131 CB ALA A 9 12.418 -1.457 3.697 1.00 0.32 C ATOM 0 H ALA A 9 11.887 0.431 2.185 1.00 0.26 H new ATOM 0 HA ALA A 9 13.951 0.009 4.115 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.864 -2.222 4.333 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.649 -0.923 4.256 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.969 -1.929 2.823 1.00 0.32 H new ATOM 154 N PHE A 11 16.202 -0.202 -0.296 1.00 0.22 N ATOM 155 CA PHE A 11 17.277 0.777 -0.639 1.00 0.21 C ATOM 156 C PHE A 11 18.113 1.014 0.611 1.00 0.19 C ATOM 157 O PHE A 11 19.324 1.004 0.567 1.00 0.21 O ATOM 158 CB PHE A 11 16.600 2.060 -1.155 1.00 0.26 C ATOM 159 CG PHE A 11 17.338 3.333 -0.772 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.390 3.761 0.564 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.917 4.122 -1.777 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.014 4.971 0.890 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.549 5.328 -1.447 1.00 0.42 C ATOM 164 CZ PHE A 11 18.592 5.755 -0.114 1.00 0.49 C ATOM 0 HA PHE A 11 17.944 0.413 -1.421 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.522 2.008 -2.241 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.584 2.107 -0.764 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.948 3.156 1.342 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.876 3.799 -2.807 1.00 0.33 H new ATOM 0 HE1 PHE A 11 18.049 5.300 1.918 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.003 5.929 -2.221 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.071 6.689 0.139 1.00 0.49 H new ATOM 174 N ALA A 12 17.475 1.188 1.736 1.00 0.20 N ATOM 175 CA ALA A 12 18.238 1.399 2.995 1.00 0.20 C ATOM 176 C ALA A 12 19.233 0.247 3.185 1.00 0.17 C ATOM 177 O ALA A 12 20.339 0.446 3.642 1.00 0.21 O ATOM 178 CB ALA A 12 17.268 1.454 4.182 1.00 0.24 C ATOM 0 H ALA A 12 16.460 1.193 1.836 1.00 0.20 H new ATOM 0 HA ALA A 12 18.784 2.341 2.939 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.829 1.609 5.104 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.567 2.277 4.041 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.717 0.515 4.246 1.00 0.24 H new ATOM 184 N ARG A 13 18.856 -0.955 2.825 1.00 0.17 N ATOM 185 CA ARG A 13 19.796 -2.106 2.985 1.00 0.19 C ATOM 186 C ARG A 13 21.001 -1.912 2.056 1.00 0.19 C ATOM 187 O ARG A 13 22.129 -1.774 2.502 1.00 0.24 O ATOM 188 CB ARG A 13 19.072 -3.411 2.635 1.00 0.23 C ATOM 189 CG ARG A 13 19.949 -4.603 3.037 1.00 0.27 C ATOM 190 CD ARG A 13 19.534 -5.844 2.244 1.00 0.31 C ATOM 191 NE ARG A 13 18.102 -6.154 2.518 1.00 0.28 N ATOM 192 CZ ARG A 13 17.555 -7.211 2.007 1.00 0.30 C ATOM 193 NH1 ARG A 13 16.877 -7.122 0.915 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 17.693 -8.352 2.595 1.00 0.31 N ATOM 0 H ARG A 13 17.945 -1.188 2.430 1.00 0.17 H new ATOM 0 HA ARG A 13 20.142 -2.156 4.017 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.114 -3.459 3.153 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.859 -3.446 1.567 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.998 -4.374 2.849 1.00 0.27 H new ATOM 0 HG3 ARG A 13 19.851 -4.794 4.106 1.00 0.27 H new ATOM 0 HD2 ARG A 13 19.682 -5.674 1.178 1.00 0.31 H new ATOM 0 HD3 ARG A 13 20.160 -6.692 2.521 1.00 0.31 H new ATOM 0 HE ARG A 13 17.551 -5.532 3.110 1.00 0.28 H new ATOM 0 HH11 ARG A 13 16.771 -6.219 0.453 1.00 0.40 H new ATOM 0 HH12 ARG A 13 16.446 -7.955 0.513 1.00 0.40 H new ATOM 0 HH21 ARG A 13 18.231 -8.419 3.459 1.00 0.31 H new ATOM 0 HH22 ARG A 13 17.264 -9.187 2.196 1.00 0.31 H new ATOM 225 N LEU A 15 21.783 0.643 0.444 1.00 0.20 N ATOM 226 CA LEU A 15 22.359 1.980 0.748 1.00 0.25 C ATOM 227 C LEU A 15 23.144 1.907 2.059 1.00 0.26 C ATOM 228 O LEU A 15 24.268 2.366 2.139 1.00 0.31 O ATOM 229 CB LEU A 15 21.223 2.995 0.858 1.00 0.27 C ATOM 230 CG LEU A 15 20.658 3.329 -0.530 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.269 4.624 -1.037 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.933 2.219 -1.558 1.00 0.28 C ATOM 0 HA LEU A 15 23.037 2.290 -0.047 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.431 2.595 1.492 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.586 3.904 1.337 1.00 0.27 H new ATOM 0 HG LEU A 15 19.578 3.428 -0.418 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.864 4.856 -2.022 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.031 5.433 -0.347 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.351 4.513 -1.106 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.513 2.504 -2.523 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.009 2.075 -1.659 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.472 1.290 -1.222 1.00 0.28 H new ATOM 244 N ALA A 16 22.578 1.314 3.084 1.00 0.27 N ATOM 245 CA ALA A 16 23.316 1.199 4.377 1.00 0.30 C ATOM 246 C ALA A 16 24.667 0.536 4.108 1.00 0.27 C ATOM 247 O ALA A 16 25.693 0.972 4.592 1.00 0.35 O ATOM 248 CB ALA A 16 22.509 0.348 5.363 1.00 0.38 C ATOM 0 H ALA A 16 21.642 0.908 3.079 1.00 0.27 H new ATOM 0 HA ALA A 16 23.465 2.189 4.809 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.053 0.268 6.304 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.542 0.817 5.542 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.358 -0.647 4.945 1.00 0.38 H new