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+ -147:sc= 0 (180deg=-0.0369) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.196 1.905 1.287 1.00 0.19 N ATOM 60 CA LEU A 5 8.013 1.510 2.461 1.00 0.20 C ATOM 61 C LEU A 5 9.003 0.431 2.022 1.00 0.19 C ATOM 62 O LEU A 5 10.184 0.496 2.318 1.00 0.27 O ATOM 63 CB LEU A 5 7.094 0.959 3.553 1.00 0.27 C ATOM 64 CG LEU A 5 6.429 2.121 4.302 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.102 2.488 3.637 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.169 1.711 5.752 1.00 0.51 C ATOM 0 HA LEU A 5 8.555 2.371 2.853 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.333 0.315 3.111 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.666 0.345 4.248 1.00 0.27 H new ATOM 0 HG LEU A 5 7.093 2.985 4.274 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.640 3.314 4.178 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.283 2.787 2.604 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.436 1.625 3.654 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.697 2.536 6.284 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.511 0.842 5.772 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.114 1.462 6.235 1.00 0.51 H new ATOM 78 N ALA A 6 8.529 -0.559 1.303 1.00 0.19 N ATOM 79 CA ALA A 6 9.435 -1.645 0.825 1.00 0.25 C ATOM 80 C ALA A 6 10.619 -1.025 0.073 1.00 0.24 C ATOM 81 O ALA A 6 11.768 -1.334 0.336 1.00 0.32 O ATOM 82 CB ALA A 6 8.662 -2.582 -0.110 1.00 0.31 C ATOM 0 H ALA A 6 7.552 -0.659 1.028 1.00 0.19 H new ATOM 0 HA ALA A 6 9.806 -2.214 1.678 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.324 -3.375 -0.459 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.822 -3.021 0.428 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.290 -2.017 -0.965 1.00 0.31 H new ATOM 105 N LYS A 8 11.901 2.017 0.232 1.00 0.23 N ATOM 106 CA LYS A 8 12.776 2.678 1.241 1.00 0.25 C ATOM 107 C LYS A 8 13.463 1.604 2.087 1.00 0.27 C ATOM 108 O LYS A 8 14.640 1.688 2.384 1.00 0.33 O ATOM 109 CB LYS A 8 11.926 3.563 2.150 1.00 0.27 C ATOM 110 CG LYS A 8 11.362 4.740 1.351 1.00 0.29 C ATOM 111 CD LYS A 8 10.496 5.607 2.273 1.00 0.34 C ATOM 112 CE LYS A 8 9.553 6.476 1.439 1.00 0.38 C ATOM 113 NZ LYS A 8 8.389 5.650 1.002 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.524 3.287 0.734 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.111 2.981 2.581 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.528 3.931 2.980 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.175 5.333 0.932 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.769 4.375 0.513 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.919 4.973 2.946 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.131 6.238 2.895 1.00 0.34 H new ATOM 0 HE2 LYS A 8 9.210 7.329 2.025 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.078 6.875 0.571 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.068 5.971 0.066 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 8.673 4.651 0.947 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 7.614 5.752 1.688 1.00 0.32 H new ATOM 127 N ALA A 9 12.728 0.594 2.477 1.00 0.26 N ATOM 128 CA ALA A 9 13.324 -0.494 3.309 1.00 0.28 C ATOM 129 C ALA A 9 14.420 -1.231 2.524 1.00 0.24 C ATOM 130 O ALA A 9 15.473 -1.542 3.056 1.00 0.24 O ATOM 131 CB ALA A 9 12.223 -1.484 3.700 1.00 0.32 C ATOM 0 H ALA A 9 11.740 0.476 2.255 1.00 0.26 H new ATOM 0 HA ALA A 9 13.769 -0.057 4.203 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.650 -2.282 4.308 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.453 -0.965 4.271 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.781 -1.911 2.800 1.00 0.32 H new ATOM 154 N PHE A 11 16.092 -0.091 -0.266 1.00 0.22 N ATOM 155 CA PHE A 11 17.197 0.861 -0.603 1.00 0.21 C ATOM 156 C PHE A 11 18.084 1.015 0.628 1.00 0.19 C ATOM 157 O PHE A 11 19.291 1.123 0.530 1.00 0.21 O ATOM 158 CB PHE A 11 16.576 2.197 -1.042 1.00 0.26 C ATOM 159 CG PHE A 11 17.298 3.390 -0.448 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.237 3.638 0.929 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.994 4.271 -1.283 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.867 4.764 1.469 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.630 5.394 -0.741 1.00 0.42 C ATOM 164 CZ PHE A 11 18.565 5.642 0.634 1.00 0.49 C ATOM 0 HA PHE A 11 17.813 0.494 -1.424 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.599 2.266 -2.130 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.528 2.224 -0.743 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.702 2.958 1.576 1.00 0.38 H new ATOM 0 HD2 PHE A 11 18.041 4.085 -2.346 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.814 4.955 2.531 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.172 6.070 -1.386 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.053 6.511 1.050 1.00 0.49 H new ATOM 174 N ALA A 12 17.494 0.995 1.788 1.00 0.20 N ATOM 175 CA ALA A 12 18.297 1.119 3.029 1.00 0.20 C ATOM 176 C ALA A 12 19.317 -0.021 3.084 1.00 0.17 C ATOM 177 O ALA A 12 20.466 0.184 3.409 1.00 0.21 O ATOM 178 CB ALA A 12 17.363 1.044 4.240 1.00 0.24 C ATOM 0 H ALA A 12 16.488 0.898 1.929 1.00 0.20 H new ATOM 0 HA ALA A 12 18.824 2.073 3.040 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.947 1.134 5.156 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.637 1.856 4.191 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.839 0.088 4.237 1.00 0.24 H new ATOM 184 N ARG A 13 18.913 -1.221 2.760 1.00 0.17 N ATOM 185 CA ARG A 13 19.876 -2.364 2.803 1.00 0.19 C ATOM 186 C ARG A 13 21.036 -2.126 1.824 1.00 0.19 C ATOM 187 O ARG A 13 22.186 -2.031 2.219 1.00 0.24 O ATOM 188 CB ARG A 13 19.145 -3.657 2.424 1.00 0.23 C ATOM 189 CG ARG A 13 18.055 -3.961 3.456 1.00 0.27 C ATOM 190 CD ARG A 13 17.359 -5.274 3.090 1.00 0.31 C ATOM 191 NE ARG A 13 18.343 -6.397 3.165 1.00 0.28 N ATOM 192 CZ ARG A 13 18.718 -6.861 4.315 1.00 0.30 C ATOM 193 NH1 ARG A 13 19.753 -6.366 4.908 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 18.052 -7.819 4.866 1.00 0.31 N ATOM 0 H ARG A 13 17.965 -1.460 2.469 1.00 0.17 H new ATOM 0 HA ARG A 13 20.280 -2.448 3.812 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.702 -3.558 1.433 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.853 -4.484 2.375 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.492 -4.034 4.452 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.330 -3.148 3.485 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.527 -5.459 3.770 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.941 -5.209 2.085 1.00 0.31 H new ATOM 0 HE ARG A 13 18.721 -6.800 2.307 1.00 0.28 H new ATOM 0 HH11 ARG A 13 20.277 -5.608 4.471 1.00 0.40 H new ATOM 0 HH12 ARG A 13 20.046 -6.733 5.813 1.00 0.40 H new ATOM 0 HH21 ARG A 13 17.234 -8.208 4.396 1.00 0.31 H new ATOM 0 HH22 ARG A 13 18.343 -8.188 5.771 1.00 0.31 H new ATOM 225 N LEU A 15 21.956 0.501 0.213 1.00 0.20 N ATOM 226 CA LEU A 15 22.690 1.778 0.446 1.00 0.25 C ATOM 227 C LEU A 15 23.274 1.840 1.869 1.00 0.26 C ATOM 228 O LEU A 15 24.374 2.324 2.062 1.00 0.31 O ATOM 229 CB LEU A 15 21.730 2.946 0.176 1.00 0.27 C ATOM 230 CG LEU A 15 21.555 3.108 -1.342 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.473 2.155 -1.848 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.151 4.544 -1.660 1.00 0.28 C ATOM 0 HA LEU A 15 23.539 1.842 -0.235 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.766 2.758 0.648 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.124 3.865 0.610 1.00 0.27 H new ATOM 0 HG LEU A 15 22.499 2.875 -1.835 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.356 2.277 -2.925 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.762 1.127 -1.628 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.529 2.381 -1.352 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.027 4.657 -2.737 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.211 4.777 -1.160 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.926 5.226 -1.310 1.00 0.28 H new ATOM 244 N ALA A 16 22.583 1.342 2.863 1.00 0.27 N ATOM 245 CA ALA A 16 23.156 1.379 4.247 1.00 0.30 C ATOM 246 C ALA A 16 24.260 0.323 4.363 1.00 0.27 C ATOM 247 O ALA A 16 25.203 0.475 5.114 1.00 0.35 O ATOM 248 CB ALA A 16 22.062 1.088 5.278 1.00 0.38 C ATOM 0 H ALA A 16 21.660 0.917 2.781 1.00 0.27 H new ATOM 0 HA ALA A 16 23.568 2.370 4.438 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.489 1.117 6.280 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.276 1.839 5.196 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.640 0.100 5.092 1.00 0.38 H new