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 -7.443 6.397 7.221 1.00 0.00 N ATOM 36 CA LYS A 3 -6.034 6.018 7.274 1.00 0.00 C ATOM 37 C LYS A 3 -5.809 4.637 6.681 1.00 0.00 C ATOM 38 O LYS A 3 -4.746 4.046 6.867 1.00 0.00 O ATOM 39 CB LYS A 3 -5.522 6.063 8.715 1.00 0.00 C ATOM 40 CG LYS A 3 -4.102 6.593 8.839 1.00 0.00 C ATOM 41 CD LYS A 3 -4.089 8.072 9.192 1.00 0.00 C ATOM 42 CE LYS A 3 -4.219 8.287 10.692 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.874 9.681 11.085 1.00 0.00 N ATOM 0 HA LYS A 3 -5.474 6.737 6.676 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.188 6.689 9.309 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.565 5.060 9.139 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.568 6.030 9.605 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.571 6.437 7.900 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.163 8.524 8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.907 8.577 8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.239 8.064 11.004 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.566 7.590 11.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.975 9.787 12.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.892 9.886 10.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.514 10.346 10.604 1.00 0.00 H new ATOM 57 N VAL A 4 -6.783 4.140 5.917 1.00 0.00 N ATOM 58 CA VAL A 4 -6.623 2.850 5.258 1.00 0.00 C ATOM 59 C VAL A 4 -5.370 2.902 4.393 1.00 0.00 C ATOM 60 O VAL A 4 -4.789 1.879 4.030 1.00 0.00 O ATOM 61 CB VAL A 4 -7.843 2.490 4.387 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.071 3.549 3.318 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.667 1.116 3.758 1.00 0.00 C ATOM 0 H VAL A 4 -7.675 4.604 5.743 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.535 2.079 6.023 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.724 2.460 5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.936 3.276 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.250 4.513 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.190 3.617 2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.539 0.881 3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.774 1.114 3.132 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.561 0.367 4.543 1.00 0.00 H new ATOM 73 N PHE A 5 -4.955 4.135 4.106 1.00 0.00 N ATOM 74 CA PHE A 5 -3.765 4.422 3.328 1.00 0.00 C ATOM 75 C PHE A 5 -2.616 3.512 3.727 1.00 0.00 C ATOM 76 O PHE A 5 -1.767 3.162 2.909 1.00 0.00 O ATOM 77 CB PHE A 5 -3.375 5.880 3.556 1.00 0.00 C ATOM 78 CG PHE A 5 -2.411 6.419 2.538 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.765 6.493 1.201 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.152 6.853 2.919 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.881 6.989 0.262 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.263 7.350 1.985 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.628 7.418 0.654 1.00 0.00 C ATOM 0 H PHE A 5 -5.449 4.972 4.416 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.978 4.246 2.274 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.277 6.492 3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.933 5.977 4.548 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.743 6.159 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.862 6.802 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.170 7.041 -0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.716 7.685 2.295 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.065 7.806 -0.078 1.00 0.00 H new ATOM 93 N LYS A 6 -2.606 3.133 4.991 1.00 0.00 N ATOM 94 CA LYS A 6 -1.572 2.256 5.521 1.00 0.00 C ATOM 95 C LYS A 6 -1.610 0.915 4.805 1.00 0.00 C ATOM 96 O LYS A 6 -0.591 0.440 4.303 1.00 0.00 O ATOM 97 CB LYS A 6 -1.753 2.062 7.029 1.00 0.00 C ATOM 98 CG LYS A 6 -0.606 2.623 7.855 1.00 0.00 C ATOM 99 CD LYS A 6 -1.103 3.582 8.925 1.00 0.00 C ATOM 100 CE LYS A 6 -0.256 3.498 10.185 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.053 3.783 11.410 1.00 0.00 N ATOM 0 H LYS A 6 -3.306 3.419 5.676 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.600 2.719 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.682 2.540 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.856 0.998 7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.061 1.804 8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.096 3.140 7.200 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.083 4.601 8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.141 3.353 9.167 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.184 2.504 10.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.569 4.207 10.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.439 3.716 12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.452 4.742 11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.825 3.091 11.490 1.00 0.00 H new ATOM 115 N ARG A 7 -2.795 0.317 4.740 1.00 0.00 N ATOM 116 CA ARG A 7 -2.953 -0.956 4.056 1.00 0.00 C ATOM 117 C ARG A 7 -2.636 -0.779 2.581 1.00 0.00 C ATOM 118 O ARG A 7 -2.025 -1.645 1.954 1.00 0.00 O ATOM 119 CB ARG A 7 -4.373 -1.493 4.229 1.00 0.00 C ATOM 120 CG ARG A 7 -4.657 -2.029 5.624 1.00 0.00 C ATOM 121 CD ARG A 7 -5.177 -3.457 5.581 1.00 0.00 C ATOM 122 NE ARG A 7 -4.757 -4.227 6.750 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.344 -5.355 7.144 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.374 -5.848 6.468 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.899 -5.992 8.219 1.00 0.00 N ATOM 0 H ARG A 7 -3.651 0.691 5.149 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.263 -1.678 4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.083 -0.697 4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.543 -2.287 3.502 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.746 -1.991 6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.389 -1.390 6.118 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.266 -3.445 5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.818 -3.947 4.676 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.968 -3.880 7.296 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.721 -5.362 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.819 -6.713 6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.108 -5.617 8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.348 -6.856 8.522 1.00 0.00 H new ATOM 139 N LEU A 8 -3.035 0.367 2.040 1.00 0.00 N ATOM 140 CA LEU A 8 -2.772 0.681 0.646 1.00 0.00 C ATOM 141 C LEU A 8 -1.274 0.831 0.436 1.00 0.00 C ATOM 142 O LEU A 8 -0.719 0.328 -0.541 1.00 0.00 O ATOM 143 CB LEU A 8 -3.493 1.966 0.236 1.00 0.00 C ATOM 144 CG LEU A 8 -4.990 1.811 -0.038 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.747 3.050 0.414 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.234 1.544 -1.516 1.00 0.00 C ATOM 0 H LEU A 8 -3.542 1.092 2.548 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.147 -0.132 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.358 2.707 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.015 2.363 -0.660 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.359 0.958 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.810 2.921 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.597 3.198 1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.377 3.920 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.304 1.436 -1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.850 2.377 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.723 0.627 -1.809 1.00 0.00 H new ATOM 158 N GLU A 9 -0.620 1.513 1.374 1.00 0.00 N ATOM 159 CA GLU A 9 0.819 1.708 1.299 1.00 0.00 C ATOM 160 C GLU A 9 1.536 0.364 1.350 1.00 0.00 C ATOM 161 O GLU A 9 2.637 0.217 0.819 1.00 0.00 O ATOM 162 CB GLU A 9 1.298 2.605 2.443 1.00 0.00 C ATOM 163 CG GLU A 9 1.342 4.080 2.081 1.00 0.00 C ATOM 164 CD GLU A 9 2.740 4.555 1.738 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.711 3.973 2.267 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.865 5.508 0.941 1.00 0.00 O ATOM 0 H GLU A 9 -1.064 1.936 2.189 1.00 0.00 H new ATOM 0 HA GLU A 9 1.053 2.196 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.639 2.469 3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.293 2.285 2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.682 4.262 1.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.958 4.667 2.915 1.00 0.00 H new ATOM 173 N LYS A 10 0.900 -0.621 1.983 1.00 0.00 N ATOM 174 CA LYS A 10 1.478 -1.953 2.087 1.00 0.00 C ATOM 175 C LYS A 10 1.477 -2.637 0.725 1.00 0.00 C ATOM 176 O LYS A 10 2.432 -3.323 0.361 1.00 0.00 O ATOM 177 CB LYS A 10 0.699 -2.796 3.098 1.00 0.00 C ATOM 178 CG LYS A 10 1.576 -3.732 3.913 1.00 0.00 C ATOM 179 CD LYS A 10 0.770 -4.478 4.964 1.00 0.00 C ATOM 180 CE LYS A 10 1.542 -4.612 6.267 1.00 0.00 C ATOM 181 NZ LYS A 10 0.782 -5.390 7.285 1.00 0.00 N ATOM 0 H LYS A 10 -0.012 -0.519 2.429 1.00 0.00 H new ATOM 0 HA LYS A 10 2.507 -1.857 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.163 -2.132 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.051 -3.383 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.061 -4.448 3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.367 -3.160 4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.167 -3.951 5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.511 -5.468 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.497 -5.101 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.765 -3.620 6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.342 -5.459 8.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.118 -4.910 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.591 -6.345 6.920 1.00 0.00 H new ATOM 195 N SER A 11 0.398 -2.439 -0.027 1.00 0.00 N ATOM 196 CA SER A 11 0.270 -3.029 -1.353 1.00 0.00 C ATOM 197 C SER A 11 1.232 -2.368 -2.335 1.00 0.00 C ATOM 198 O SER A 11 1.788 -3.027 -3.213 1.00 0.00 O ATOM 199 CB SER A 11 -1.168 -2.893 -1.859 1.00 0.00 C ATOM 200 OG SER A 11 -1.563 -4.042 -2.588 1.00 0.00 O ATOM 0 H SER A 11 -0.401 -1.874 0.261 1.00 0.00 H new ATOM 0 HA SER A 11 0.522 -4.087 -1.280 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.841 -2.745 -1.015 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.252 -2.010 -2.492 1.00 0.00 H new ATOM 0 HG SER A 11 -2.486 -3.931 -2.899 1.00 0.00 H new