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= -0.362 (180deg=-1.69!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.473 1.918 1.425 1.00 0.19 N ATOM 60 CA LEU A 5 8.360 1.517 2.547 1.00 0.20 C ATOM 61 C LEU A 5 9.281 0.397 2.061 1.00 0.19 C ATOM 62 O LEU A 5 10.475 0.415 2.299 1.00 0.27 O ATOM 63 CB LEU A 5 7.508 1.022 3.718 1.00 0.27 C ATOM 64 CG LEU A 5 6.895 2.221 4.452 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.574 2.622 3.795 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.635 1.849 5.912 1.00 0.51 C ATOM 0 HA LEU A 5 8.956 2.367 2.880 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.719 0.364 3.354 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.120 0.437 4.404 1.00 0.27 H new ATOM 0 HG LEU A 5 7.591 3.058 4.401 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.148 3.474 4.325 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.753 2.894 2.755 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.878 1.784 3.837 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.199 2.702 6.433 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.945 1.006 5.955 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.575 1.573 6.390 1.00 0.51 H new ATOM 78 N ALA A 6 8.733 -0.569 1.366 1.00 0.19 N ATOM 79 CA ALA A 6 9.574 -1.689 0.842 1.00 0.25 C ATOM 80 C ALA A 6 10.732 -1.104 0.028 1.00 0.24 C ATOM 81 O ALA A 6 11.883 -1.453 0.226 1.00 0.32 O ATOM 82 CB ALA A 6 8.722 -2.597 -0.051 1.00 0.31 C ATOM 0 H ALA A 6 7.740 -0.630 1.139 1.00 0.19 H new ATOM 0 HA ALA A 6 9.968 -2.274 1.673 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.336 -3.413 -0.432 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.895 -3.006 0.530 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.327 -2.019 -0.887 1.00 0.31 H new ATOM 105 N LYS A 8 12.113 1.822 0.193 1.00 0.23 N ATOM 106 CA LYS A 8 13.050 2.417 1.186 1.00 0.25 C ATOM 107 C LYS A 8 13.722 1.283 1.960 1.00 0.27 C ATOM 108 O LYS A 8 14.927 1.259 2.128 1.00 0.33 O ATOM 109 CB LYS A 8 12.260 3.308 2.149 1.00 0.27 C ATOM 110 CG LYS A 8 11.837 4.587 1.419 1.00 0.29 C ATOM 111 CD LYS A 8 10.595 5.183 2.091 1.00 0.34 C ATOM 112 CE LYS A 8 9.891 6.132 1.118 1.00 0.38 C ATOM 113 NZ LYS A 8 9.566 5.388 -0.135 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.808 3.018 0.683 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.382 2.777 2.517 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.870 3.556 3.018 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.652 5.311 1.433 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.625 4.366 0.373 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.915 4.386 2.394 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.881 5.720 2.996 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.980 6.526 1.569 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.531 6.985 0.894 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.624 5.671 -0.472 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.275 5.608 -0.863 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.573 4.366 0.057 1.00 0.32 H new ATOM 127 N ALA A 9 12.945 0.336 2.419 1.00 0.26 N ATOM 128 CA ALA A 9 13.517 -0.813 3.177 1.00 0.28 C ATOM 129 C ALA A 9 14.604 -1.505 2.343 1.00 0.24 C ATOM 130 O ALA A 9 15.657 -1.858 2.849 1.00 0.24 O ATOM 131 CB ALA A 9 12.401 -1.814 3.497 1.00 0.32 C ATOM 0 H ALA A 9 11.932 0.311 2.300 1.00 0.26 H new ATOM 0 HA ALA A 9 13.960 -0.447 4.103 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.815 -2.656 4.051 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.635 -1.325 4.099 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.958 -2.174 2.568 1.00 0.32 H new ATOM 154 N PHE A 11 16.183 -0.198 -0.536 1.00 0.22 N ATOM 155 CA PHE A 11 17.253 0.790 -0.865 1.00 0.21 C ATOM 156 C PHE A 11 18.048 1.050 0.404 1.00 0.19 C ATOM 157 O PHE A 11 19.257 1.104 0.383 1.00 0.21 O ATOM 158 CB PHE A 11 16.595 2.067 -1.416 1.00 0.26 C ATOM 159 CG PHE A 11 17.345 3.333 -1.031 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.961 4.104 -2.028 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.374 3.771 0.303 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.596 5.306 -1.694 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.023 4.965 0.636 1.00 0.42 C ATOM 164 CZ PHE A 11 18.628 5.736 -0.362 1.00 0.49 C ATOM 0 HA PHE A 11 17.935 0.418 -1.630 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.538 2.001 -2.502 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.571 2.131 -1.047 1.00 0.26 H new ATOM 0 HD1 PHE A 11 17.945 3.770 -3.055 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.894 3.185 1.073 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.062 5.902 -2.465 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.057 5.292 1.665 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.120 6.663 -0.105 1.00 0.49 H new ATOM 174 N ALA A 12 17.386 1.171 1.519 1.00 0.20 N ATOM 175 CA ALA A 12 18.121 1.399 2.788 1.00 0.20 C ATOM 176 C ALA A 12 19.186 0.309 2.957 1.00 0.17 C ATOM 177 O ALA A 12 20.274 0.567 3.424 1.00 0.21 O ATOM 178 CB ALA A 12 17.141 1.344 3.962 1.00 0.24 C ATOM 0 H ALA A 12 16.371 1.122 1.605 1.00 0.20 H new ATOM 0 HA ALA A 12 18.600 2.378 2.764 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.680 1.511 4.894 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.382 2.116 3.838 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.662 0.365 3.991 1.00 0.24 H new ATOM 184 N ARG A 13 18.881 -0.907 2.576 1.00 0.17 N ATOM 185 CA ARG A 13 19.885 -2.004 2.723 1.00 0.19 C ATOM 186 C ARG A 13 21.051 -1.786 1.751 1.00 0.19 C ATOM 187 O ARG A 13 22.177 -1.573 2.164 1.00 0.24 O ATOM 188 CB ARG A 13 19.210 -3.348 2.437 1.00 0.23 C ATOM 189 CG ARG A 13 18.409 -3.787 3.664 1.00 0.27 C ATOM 190 CD ARG A 13 17.358 -4.817 3.249 1.00 0.31 C ATOM 191 NE ARG A 13 16.092 -4.111 2.895 1.00 0.28 N ATOM 192 CZ ARG A 13 15.020 -4.789 2.638 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.867 -5.352 1.485 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.100 -4.896 3.537 1.00 0.31 N ATOM 0 H ARG A 13 17.987 -1.186 2.172 1.00 0.17 H new ATOM 0 HA ARG A 13 20.275 -2.002 3.741 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.552 -3.260 1.572 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.961 -4.099 2.191 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.076 -4.215 4.412 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.926 -2.924 4.123 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.716 -5.396 2.398 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.181 -5.521 4.062 1.00 0.31 H new ATOM 0 HE ARG A 13 16.071 -3.092 2.855 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.593 -5.263 0.774 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.021 -5.886 1.286 1.00 0.40 H new ATOM 0 HH21 ARG A 13 14.220 -4.447 4.445 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.253 -5.429 3.339 1.00 0.31 H new ATOM 225 N LEU A 15 21.824 0.643 0.343 1.00 0.20 N ATOM 226 CA LEU A 15 22.378 1.995 0.625 1.00 0.25 C ATOM 227 C LEU A 15 23.120 1.991 1.972 1.00 0.26 C ATOM 228 O LEU A 15 24.208 2.520 2.091 1.00 0.31 O ATOM 229 CB LEU A 15 21.225 2.999 0.666 1.00 0.27 C ATOM 230 CG LEU A 15 20.679 3.264 -0.744 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.292 4.538 -1.300 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.981 2.113 -1.711 1.00 0.28 C ATOM 0 HA LEU A 15 23.084 2.274 -0.157 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.427 2.617 1.303 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.567 3.934 1.109 1.00 0.27 H new ATOM 0 HG LEU A 15 19.597 3.360 -0.656 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.902 4.723 -2.301 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.039 5.377 -0.651 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.376 4.430 -1.347 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.575 2.348 -2.695 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.060 1.975 -1.787 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.524 1.196 -1.339 1.00 0.28 H new ATOM 244 N ALA A 16 22.531 1.416 2.991 1.00 0.27 N ATOM 245 CA ALA A 16 23.189 1.398 4.337 1.00 0.30 C ATOM 246 C ALA A 16 24.509 0.614 4.304 1.00 0.27 C ATOM 247 O ALA A 16 25.456 0.964 4.982 1.00 0.35 O ATOM 248 CB ALA A 16 22.243 0.759 5.357 1.00 0.38 C ATOM 0 H ALA A 16 21.621 0.957 2.950 1.00 0.27 H new ATOM 0 HA ALA A 16 23.411 2.427 4.622 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.720 0.745 6.337 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.321 1.338 5.411 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.013 -0.262 5.051 1.00 0.38 H new