USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.517 6.147 6.908 1.00 0.00 N ATOM 36 CA LYS A 3 -6.139 5.716 7.123 1.00 0.00 C ATOM 37 C LYS A 3 -5.896 4.327 6.553 1.00 0.00 C ATOM 38 O LYS A 3 -4.854 3.723 6.809 1.00 0.00 O ATOM 39 CB LYS A 3 -5.796 5.744 8.613 1.00 0.00 C ATOM 40 CG LYS A 3 -4.397 6.263 8.907 1.00 0.00 C ATOM 41 CD LYS A 3 -4.393 7.224 10.084 1.00 0.00 C ATOM 42 CE LYS A 3 -3.428 8.377 9.858 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.127 9.600 9.375 1.00 0.00 N ATOM 0 HA LYS A 3 -5.488 6.414 6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.523 6.369 9.133 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.893 4.737 9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.734 5.424 9.119 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.002 6.766 8.024 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.399 7.615 10.239 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.115 6.688 10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.906 8.601 10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.672 8.080 9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.434 10.363 9.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.604 9.394 8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.831 9.899 10.080 1.00 0.00 H new ATOM 57 N VAL A 4 -6.827 3.836 5.732 1.00 0.00 N ATOM 58 CA VAL A 4 -6.642 2.539 5.093 1.00 0.00 C ATOM 59 C VAL A 4 -5.339 2.568 4.305 1.00 0.00 C ATOM 60 O VAL A 4 -4.764 1.533 3.966 1.00 0.00 O ATOM 61 CB VAL A 4 -7.808 2.187 4.151 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.703 0.743 3.684 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.143 2.437 4.837 1.00 0.00 C ATOM 0 H VAL A 4 -7.700 4.309 5.499 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.610 1.775 5.869 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.749 2.832 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.536 0.514 3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.763 0.601 3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.734 0.078 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.955 2.183 4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.213 1.819 5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.218 3.488 5.115 1.00 0.00 H new ATOM 73 N PHE A 5 -4.878 3.792 4.052 1.00 0.00 N ATOM 74 CA PHE A 5 -3.637 4.054 3.346 1.00 0.00 C ATOM 75 C PHE A 5 -2.538 3.106 3.793 1.00 0.00 C ATOM 76 O PHE A 5 -1.652 2.750 3.020 1.00 0.00 O ATOM 77 CB PHE A 5 -3.218 5.497 3.617 1.00 0.00 C ATOM 78 CG PHE A 5 -2.169 6.012 2.673 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.529 6.597 1.469 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.824 5.912 2.989 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.567 7.072 0.599 1.00 0.00 C ATOM 82 CE2 PHE A 5 0.143 6.386 2.123 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.229 6.967 0.926 1.00 0.00 C ATOM 0 H PHE A 5 -5.368 4.639 4.339 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.796 3.898 2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.097 6.139 3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.843 5.571 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.574 6.682 1.208 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.528 5.458 3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.861 7.525 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.188 6.302 2.382 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.525 7.338 0.247 1.00 0.00 H new ATOM 93 N LYS A 6 -2.611 2.702 5.048 1.00 0.00 N ATOM 94 CA LYS A 6 -1.632 1.787 5.615 1.00 0.00 C ATOM 95 C LYS A 6 -1.676 0.457 4.880 1.00 0.00 C ATOM 96 O LYS A 6 -0.651 -0.036 4.408 1.00 0.00 O ATOM 97 CB LYS A 6 -1.892 1.579 7.109 1.00 0.00 C ATOM 98 CG LYS A 6 -0.641 1.689 7.965 1.00 0.00 C ATOM 99 CD LYS A 6 0.115 0.371 8.019 1.00 0.00 C ATOM 100 CE LYS A 6 -0.282 -0.449 9.236 1.00 0.00 C ATOM 101 NZ LYS A 6 0.676 -1.559 9.493 1.00 0.00 N ATOM 0 H LYS A 6 -3.341 2.994 5.698 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.639 2.222 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.620 2.315 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.339 0.596 7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.009 2.466 7.563 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.916 1.994 8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.084 -0.201 7.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.187 0.566 8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.330 0.199 10.111 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.281 -0.859 9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.370 -2.094 10.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.703 -2.192 8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.625 -1.167 9.660 1.00 0.00 H new ATOM 115 N ARG A 7 -2.871 -0.112 4.764 1.00 0.00 N ATOM 116 CA ARG A 7 -3.034 -1.373 4.057 1.00 0.00 C ATOM 117 C ARG A 7 -2.687 -1.176 2.591 1.00 0.00 C ATOM 118 O ARG A 7 -2.095 -2.049 1.955 1.00 0.00 O ATOM 119 CB ARG A 7 -4.464 -1.894 4.195 1.00 0.00 C ATOM 120 CG ARG A 7 -4.759 -2.513 5.552 1.00 0.00 C ATOM 121 CD ARG A 7 -5.305 -1.484 6.530 1.00 0.00 C ATOM 122 NE ARG A 7 -4.513 -1.421 7.756 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.618 -2.298 8.752 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.479 -3.305 8.672 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.859 -2.168 9.832 1.00 0.00 N ATOM 0 H ARG A 7 -3.733 0.277 5.147 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.363 -2.112 4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.159 -1.073 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.647 -2.637 3.419 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.480 -3.322 5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.848 -2.954 5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.317 -0.503 6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.337 -1.731 6.777 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.840 -0.661 7.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.065 -3.410 7.844 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.555 -3.974 9.439 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.195 -1.396 9.899 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.939 -2.840 10.595 1.00 0.00 H new ATOM 139 N LEU A 8 -3.039 -0.007 2.068 1.00 0.00 N ATOM 140 CA LEU A 8 -2.743 0.326 0.685 1.00 0.00 C ATOM 141 C LEU A 8 -1.238 0.456 0.511 1.00 0.00 C ATOM 142 O LEU A 8 -0.673 -0.005 -0.481 1.00 0.00 O ATOM 143 CB LEU A 8 -3.437 1.629 0.284 1.00 0.00 C ATOM 144 CG LEU A 8 -4.927 1.498 -0.037 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.708 2.661 0.555 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.143 1.420 -1.541 1.00 0.00 C ATOM 0 H LEU A 8 -3.530 0.724 2.583 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.116 -0.469 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.317 2.350 1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.928 2.040 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.295 0.576 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.765 2.549 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.580 2.671 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.339 3.598 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.208 1.327 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.758 2.325 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.618 0.552 -1.940 1.00 0.00 H new ATOM 158 N GLU A 9 -0.590 1.075 1.496 1.00 0.00 N ATOM 159 CA GLU A 9 0.853 1.247 1.461 1.00 0.00 C ATOM 160 C GLU A 9 1.546 -0.111 1.447 1.00 0.00 C ATOM 161 O GLU A 9 2.654 -0.247 0.929 1.00 0.00 O ATOM 162 CB GLU A 9 1.323 2.066 2.665 1.00 0.00 C ATOM 163 CG GLU A 9 1.460 3.552 2.375 1.00 0.00 C ATOM 164 CD GLU A 9 2.608 3.859 1.433 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.767 3.568 1.795 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.347 4.391 0.333 1.00 0.00 O ATOM 0 H GLU A 9 -1.043 1.463 2.323 1.00 0.00 H new ATOM 0 HA GLU A 9 1.115 1.785 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.618 1.928 3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.285 1.680 3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.531 3.921 1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.610 4.089 3.312 1.00 0.00 H new ATOM 173 N LYS A 10 0.881 -1.120 2.011 1.00 0.00 N ATOM 174 CA LYS A 10 1.437 -2.466 2.048 1.00 0.00 C ATOM 175 C LYS A 10 1.463 -3.069 0.649 1.00 0.00 C ATOM 176 O LYS A 10 2.437 -3.709 0.254 1.00 0.00 O ATOM 177 CB LYS A 10 0.621 -3.357 2.987 1.00 0.00 C ATOM 178 CG LYS A 10 0.694 -2.934 4.445 1.00 0.00 C ATOM 179 CD LYS A 10 0.761 -4.136 5.374 1.00 0.00 C ATOM 180 CE LYS A 10 -0.188 -3.987 6.553 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.419 -4.807 6.382 1.00 0.00 N ATOM 0 H LYS A 10 -0.037 -1.028 2.445 1.00 0.00 H new ATOM 0 HA LYS A 10 2.458 -2.404 2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.421 -3.349 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.974 -4.384 2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.571 -2.305 4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.179 -2.330 4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.512 -5.040 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.781 -4.257 5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.322 -4.284 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.463 -2.939 6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.040 -4.678 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.920 -4.506 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.159 -5.810 6.299 1.00 0.00 H new ATOM 195 N SER A 11 0.386 -2.852 -0.100 1.00 0.00 N ATOM 196 CA SER A 11 0.284 -3.368 -1.460 1.00 0.00 C ATOM 197 C SER A 11 1.238 -2.628 -2.393 1.00 0.00 C ATOM 198 O SER A 11 1.758 -3.204 -3.348 1.00 0.00 O ATOM 199 CB SER A 11 -1.152 -3.238 -1.972 1.00 0.00 C ATOM 200 OG SER A 11 -1.511 -4.352 -2.771 1.00 0.00 O ATOM 0 H SER A 11 -0.428 -2.322 0.212 1.00 0.00 H new ATOM 0 HA SER A 11 0.562 -4.422 -1.445 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.837 -3.156 -1.128 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.253 -2.322 -2.554 1.00 0.00 H new ATOM 0 HG SER A 11 -2.433 -4.246 -3.085 1.00 0.00 H new