USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 5 SER OG : rot -69:sc= 0.218 USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.534 (180deg=-1.46) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.472 6.041 10.398 1.00 0.00 N ATOM 36 CA LYS A 3 1.292 5.769 9.222 1.00 0.00 C ATOM 37 C LYS A 3 1.183 4.315 8.793 1.00 0.00 C ATOM 38 O LYS A 3 1.941 3.860 7.936 1.00 0.00 O ATOM 39 CB LYS A 3 2.754 6.130 9.494 1.00 0.00 C ATOM 40 CG LYS A 3 3.378 5.332 10.629 1.00 0.00 C ATOM 41 CD LYS A 3 4.248 4.199 10.105 1.00 0.00 C ATOM 42 CE LYS A 3 3.646 2.839 10.422 1.00 0.00 C ATOM 43 NZ LYS A 3 4.066 1.802 9.439 1.00 0.00 N ATOM 0 HA LYS A 3 0.918 6.390 8.407 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.334 5.968 8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.819 7.192 9.729 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.979 5.994 11.253 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.591 4.924 11.263 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.369 4.301 9.027 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.242 4.269 10.546 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.948 2.533 11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.559 2.916 10.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.634 0.890 9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.756 2.081 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.102 1.710 9.453 1.00 0.00 H new ATOM 57 N VAL A 4 0.204 3.592 9.341 1.00 0.00 N ATOM 58 CA VAL A 4 -0.011 2.208 8.936 1.00 0.00 C ATOM 59 C VAL A 4 -0.231 2.173 7.430 1.00 0.00 C ATOM 60 O VAL A 4 -0.078 1.140 6.777 1.00 0.00 O ATOM 61 CB VAL A 4 -1.221 1.577 9.652 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.348 0.105 9.291 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.103 1.757 11.158 1.00 0.00 C ATOM 0 H VAL A 4 -0.440 3.937 10.053 1.00 0.00 H new ATOM 0 HA VAL A 4 0.868 1.627 9.214 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.124 2.087 9.318 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.208 -0.323 9.806 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.483 0.005 8.214 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.444 -0.423 9.594 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.966 1.305 11.647 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.192 1.275 11.512 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.067 2.820 11.396 1.00 0.00 H new ATOM 73 N SER A 5 -0.564 3.348 6.897 1.00 0.00 N ATOM 74 CA SER A 5 -0.787 3.553 5.479 1.00 0.00 C ATOM 75 C SER A 5 0.247 2.810 4.649 1.00 0.00 C ATOM 76 O SER A 5 -0.035 2.349 3.545 1.00 0.00 O ATOM 77 CB SER A 5 -0.709 5.050 5.185 1.00 0.00 C ATOM 78 OG SER A 5 -1.264 5.359 3.919 1.00 0.00 O ATOM 0 H SER A 5 -0.687 4.194 7.454 1.00 0.00 H new ATOM 0 HA SER A 5 -1.770 3.165 5.213 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.239 5.603 5.961 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.331 5.375 5.217 1.00 0.00 H new ATOM 0 HG SER A 5 -0.684 5.005 3.213 1.00 0.00 H new ATOM 84 N LYS A 6 1.441 2.698 5.202 1.00 0.00 N ATOM 85 CA LYS A 6 2.534 2.007 4.534 1.00 0.00 C ATOM 86 C LYS A 6 2.156 0.557 4.278 1.00 0.00 C ATOM 87 O LYS A 6 2.289 0.058 3.160 1.00 0.00 O ATOM 88 CB LYS A 6 3.810 2.080 5.375 1.00 0.00 C ATOM 89 CG LYS A 6 5.030 1.491 4.682 1.00 0.00 C ATOM 90 CD LYS A 6 6.099 2.544 4.429 1.00 0.00 C ATOM 91 CE LYS A 6 6.172 2.924 2.959 1.00 0.00 C ATOM 92 NZ LYS A 6 4.824 3.197 2.387 1.00 0.00 N ATOM 0 H LYS A 6 1.681 3.078 6.117 1.00 0.00 H new ATOM 0 HA LYS A 6 2.722 2.497 3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.012 3.122 5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.646 1.553 6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.445 0.691 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.729 1.043 3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.885 3.431 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.068 2.166 4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.801 3.807 2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.647 2.119 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.925 3.735 1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.341 2.297 2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.264 3.750 3.067 1.00 0.00 H new ATOM 106 N ARG A 7 1.660 -0.113 5.314 1.00 0.00 N ATOM 107 CA ARG A 7 1.241 -1.500 5.180 1.00 0.00 C ATOM 108 C ARG A 7 0.103 -1.589 4.174 1.00 0.00 C ATOM 109 O ARG A 7 0.060 -2.497 3.343 1.00 0.00 O ATOM 110 CB ARG A 7 0.797 -2.065 6.530 1.00 0.00 C ATOM 111 CG ARG A 7 1.776 -3.066 7.122 1.00 0.00 C ATOM 112 CD ARG A 7 1.053 -4.192 7.843 1.00 0.00 C ATOM 113 NE ARG A 7 1.952 -5.293 8.180 1.00 0.00 N ATOM 114 CZ ARG A 7 1.545 -6.452 8.694 1.00 0.00 C ATOM 115 NH1 ARG A 7 0.256 -6.665 8.930 1.00 0.00 N ATOM 116 NH2 ARG A 7 2.429 -7.400 8.971 1.00 0.00 N ATOM 0 H ARG A 7 1.540 0.280 6.248 1.00 0.00 H new ATOM 0 HA ARG A 7 2.086 -2.091 4.827 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.662 -1.242 7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.174 -2.546 6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.398 -3.481 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.443 -2.557 7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.597 -3.805 8.754 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.244 -4.564 7.215 1.00 0.00 H new ATOM 0 HE ARG A 7 2.950 -5.167 8.012 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.428 -5.939 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.050 -7.555 9.324 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.420 -7.241 8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.118 -8.288 9.365 1.00 0.00 H new ATOM 130 N LEU A 8 -0.805 -0.621 4.243 1.00 0.00 N ATOM 131 CA LEU A 8 -1.930 -0.571 3.325 1.00 0.00 C ATOM 132 C LEU A 8 -1.422 -0.335 1.912 1.00 0.00 C ATOM 133 O LEU A 8 -1.874 -0.975 0.962 1.00 0.00 O ATOM 134 CB LEU A 8 -2.905 0.538 3.727 1.00 0.00 C ATOM 135 CG LEU A 8 -3.794 0.215 4.929 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.964 1.440 5.815 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.148 -0.302 4.466 1.00 0.00 C ATOM 0 H LEU A 8 -0.781 0.137 4.925 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.460 -1.522 3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.334 1.440 3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.543 0.767 2.873 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.309 -0.566 5.515 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.600 1.189 6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.989 1.766 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.426 2.243 5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.768 -0.527 5.334 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.638 0.457 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.009 -1.207 3.875 1.00 0.00 H new ATOM 149 N GLU A 9 -0.460 0.576 1.783 1.00 0.00 N ATOM 150 CA GLU A 9 0.125 0.876 0.486 1.00 0.00 C ATOM 151 C GLU A 9 0.819 -0.361 -0.074 1.00 0.00 C ATOM 152 O GLU A 9 0.935 -0.523 -1.289 1.00 0.00 O ATOM 153 CB GLU A 9 1.118 2.035 0.599 1.00 0.00 C ATOM 154 CG GLU A 9 0.913 3.116 -0.450 1.00 0.00 C ATOM 155 CD GLU A 9 0.095 4.283 0.068 1.00 0.00 C ATOM 156 OE1 GLU A 9 0.135 4.540 1.289 1.00 0.00 O ATOM 157 OE2 GLU A 9 -0.584 4.940 -0.748 1.00 0.00 O ATOM 0 H GLU A 9 -0.073 1.115 2.558 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.673 1.172 -0.195 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.032 2.481 1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.132 1.644 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.884 3.479 -0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.415 2.685 -1.318 1.00 0.00 H new ATOM 164 N LYS A 10 1.270 -1.240 0.821 1.00 0.00 N ATOM 165 CA LYS A 10 1.939 -2.466 0.410 1.00 0.00 C ATOM 166 C LYS A 10 0.940 -3.421 -0.236 1.00 0.00 C ATOM 167 O LYS A 10 1.235 -4.055 -1.249 1.00 0.00 O ATOM 168 CB LYS A 10 2.611 -3.136 1.611 1.00 0.00 C ATOM 169 CG LYS A 10 4.129 -3.159 1.524 1.00 0.00 C ATOM 170 CD LYS A 10 4.652 -4.555 1.226 1.00 0.00 C ATOM 171 CE LYS A 10 5.118 -5.258 2.491 1.00 0.00 C ATOM 172 NZ LYS A 10 6.397 -5.991 2.280 1.00 0.00 N ATOM 0 H LYS A 10 1.183 -1.123 1.831 1.00 0.00 H new ATOM 0 HA LYS A 10 2.707 -2.214 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.315 -2.613 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.245 -4.159 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.460 -2.472 0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.553 -2.804 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.869 -5.144 0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.479 -4.491 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.247 -4.525 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.350 -5.957 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.681 -6.456 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.268 -6.708 1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.137 -5.321 1.989 1.00 0.00 H new ATOM 186 N LEU A 11 -0.247 -3.511 0.358 1.00 0.00 N ATOM 187 CA LEU A 11 -1.296 -4.381 -0.159 1.00 0.00 C ATOM 188 C LEU A 11 -1.851 -3.838 -1.472 1.00 0.00 C ATOM 189 O LEU A 11 -2.226 -4.602 -2.362 1.00 0.00 O ATOM 190 CB LEU A 11 -2.423 -4.520 0.866 1.00 0.00 C ATOM 191 CG LEU A 11 -3.369 -5.700 0.633 1.00 0.00 C ATOM 192 CD1 LEU A 11 -2.901 -6.921 1.409 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.791 -5.329 1.027 1.00 0.00 C ATOM 0 H LEU A 11 -0.505 -2.992 1.197 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.862 -5.363 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.981 -4.618 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.008 -3.600 0.867 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.359 -5.944 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.586 -7.750 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.900 -7.200 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.881 -6.690 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.450 -6.180 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.817 -5.058 2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.126 -4.483 0.427 1.00 0.00 H new