USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 131 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 1 VAL N :NH3+ 179:sc= -0.316 (180deg=-0.318) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= 1.22 (180deg=0.804) USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00446) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.930 -1.751 -4.993 1.00 0.00 N ATOM 2 CA VAL A 1 11.305 -2.156 -3.723 1.00 0.00 C ATOM 3 C VAL A 1 9.964 -1.454 -3.510 1.00 0.00 C ATOM 4 O VAL A 1 9.183 -1.987 -2.739 1.00 0.00 O ATOM 5 CB VAL A 1 12.202 -1.823 -2.501 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.052 -3.039 -2.133 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.122 -0.609 -2.689 1.00 0.00 C ATOM 0 H1 VAL A 1 12.846 -2.233 -5.098 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.308 -2.012 -5.785 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.078 -0.722 -4.994 1.00 0.00 H new ATOM 0 HA VAL A 1 11.163 -3.234 -3.796 1.00 0.00 H new ATOM 0 HB VAL A 1 11.511 -1.561 -1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.679 -2.798 -1.275 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.400 -3.876 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.684 -3.311 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.710 -0.454 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.792 -0.787 -3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.519 0.277 -2.886 1.00 0.00 H new ATOM 17 N ARG A 2 9.672 -0.341 -4.213 1.00 0.00 N ATOM 18 CA ARG A 2 8.512 0.592 -4.128 1.00 0.00 C ATOM 19 C ARG A 2 7.150 -0.051 -3.752 1.00 0.00 C ATOM 20 O ARG A 2 6.183 -0.069 -4.510 1.00 0.00 O ATOM 21 CB ARG A 2 8.544 1.426 -5.432 1.00 0.00 C ATOM 22 CG ARG A 2 7.374 2.351 -5.803 1.00 0.00 C ATOM 23 CD ARG A 2 6.791 3.223 -4.682 1.00 0.00 C ATOM 24 NE ARG A 2 5.529 3.824 -5.153 1.00 0.00 N ATOM 25 CZ ARG A 2 4.314 3.606 -4.684 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.084 3.005 -3.550 1.00 0.00 N ATOM 27 NH2 ARG A 2 3.281 3.973 -5.391 1.00 0.00 N ATOM 0 H ARG A 2 10.315 -0.031 -4.942 1.00 0.00 H new ATOM 0 HA ARG A 2 8.615 1.250 -3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.441 2.044 -5.395 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.673 0.726 -6.257 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.704 3.009 -6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.570 1.735 -6.206 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.613 2.622 -3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.500 4.003 -4.404 1.00 0.00 H new ATOM 0 HE ARG A 2 5.603 4.482 -5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.863 2.678 -2.979 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.125 2.862 -3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.416 4.423 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.338 3.810 -5.039 1.00 0.00 H new ATOM 41 N ARG A 3 7.058 -0.433 -2.477 1.00 0.00 N ATOM 42 CA ARG A 3 6.002 -1.185 -1.783 1.00 0.00 C ATOM 43 C ARG A 3 6.045 -0.663 -0.331 1.00 0.00 C ATOM 44 O ARG A 3 5.811 0.528 -0.204 1.00 0.00 O ATOM 45 CB ARG A 3 6.187 -2.702 -2.111 1.00 0.00 C ATOM 46 CG ARG A 3 5.287 -3.800 -1.485 1.00 0.00 C ATOM 47 CD ARG A 3 5.587 -5.201 -2.097 1.00 0.00 C ATOM 48 NE ARG A 3 4.441 -5.968 -2.667 1.00 0.00 N ATOM 49 CZ ARG A 3 3.638 -5.726 -3.695 1.00 0.00 C ATOM 50 NH1 ARG A 3 3.727 -4.652 -4.426 1.00 0.00 N ATOM 51 NH2 ARG A 3 2.738 -6.608 -4.043 1.00 0.00 N ATOM 0 H ARG A 3 7.808 -0.197 -1.827 1.00 0.00 H new ATOM 0 HA ARG A 3 4.967 -1.040 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.096 -2.802 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.215 -2.955 -1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.446 -3.831 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.239 -3.548 -1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.329 -5.071 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.049 -5.814 -1.323 1.00 0.00 H new ATOM 0 HE ARG A 3 4.238 -6.839 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.438 -3.951 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.086 -4.512 -5.207 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.653 -7.482 -3.524 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.121 -6.422 -4.833 1.00 0.00 H new ATOM 65 N PHE A 4 6.002 -1.499 0.709 1.00 0.00 N ATOM 66 CA PHE A 4 5.004 -1.409 1.787 1.00 0.00 C ATOM 67 C PHE A 4 4.712 -0.157 2.682 1.00 0.00 C ATOM 68 O PHE A 4 4.324 -0.357 3.828 1.00 0.00 O ATOM 69 CB PHE A 4 4.806 -2.774 2.484 1.00 0.00 C ATOM 70 CG PHE A 4 3.960 -3.765 1.695 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.807 -3.328 1.011 1.00 0.00 C ATOM 72 CD2 PHE A 4 4.303 -5.130 1.643 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.115 -4.192 0.153 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.549 -6.017 0.850 1.00 0.00 C ATOM 75 CZ PHE A 4 2.482 -5.541 0.071 1.00 0.00 C ATOM 0 H PHE A 4 6.663 -2.266 0.831 1.00 0.00 H new ATOM 0 HA PHE A 4 4.191 -1.084 1.138 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.784 -3.218 2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.339 -2.608 3.455 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.454 -2.317 1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.145 -5.497 2.212 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.298 -3.818 -0.446 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.793 -7.069 0.841 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.948 -6.211 -0.587 1.00 0.00 H new ATOM 85 N ASP A 5 4.079 0.813 1.982 1.00 0.00 N ATOM 86 CA ASP A 5 2.798 1.425 2.344 1.00 0.00 C ATOM 87 C ASP A 5 1.648 1.353 1.305 1.00 0.00 C ATOM 88 O ASP A 5 0.580 1.906 1.516 1.00 0.00 O ATOM 89 CB ASP A 5 3.006 2.818 2.969 1.00 0.00 C ATOM 90 CG ASP A 5 3.790 3.771 2.060 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.828 3.482 0.836 1.00 0.00 O ATOM 92 OD2 ASP A 5 4.516 4.630 2.603 1.00 0.00 O ATOM 0 H ASP A 5 4.467 1.198 1.121 1.00 0.00 H new ATOM 0 HA ASP A 5 2.395 0.764 3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.034 3.257 3.195 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.535 2.710 3.916 1.00 0.00 H new ATOM 97 N LEU A 6 1.731 0.451 0.305 1.00 0.00 N ATOM 98 CA LEU A 6 0.726 0.413 -0.805 1.00 0.00 C ATOM 99 C LEU A 6 -0.307 -0.727 -0.822 1.00 0.00 C ATOM 100 O LEU A 6 -1.207 -0.666 -1.646 1.00 0.00 O ATOM 101 CB LEU A 6 1.370 0.790 -2.170 1.00 0.00 C ATOM 102 CG LEU A 6 1.917 -0.261 -3.163 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.445 -1.538 -2.511 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.945 -0.606 -4.298 1.00 0.00 C ATOM 0 H LEU A 6 2.465 -0.253 0.233 1.00 0.00 H new ATOM 0 HA LEU A 6 0.028 1.212 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.625 1.370 -2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.197 1.464 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 6 2.775 0.248 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.808 -2.217 -3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.261 -1.290 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.643 -2.020 -1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.400 -1.349 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.023 -1.008 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.721 0.294 -4.871 1.00 0.00 H new ATOM 116 N LEU A 7 -0.363 -1.591 0.209 1.00 0.00 N ATOM 117 CA LEU A 7 -1.613 -2.317 0.517 1.00 0.00 C ATOM 118 C LEU A 7 -2.593 -1.524 1.389 1.00 0.00 C ATOM 119 O LEU A 7 -3.721 -1.423 0.968 1.00 0.00 O ATOM 120 CB LEU A 7 -1.416 -3.776 0.951 1.00 0.00 C ATOM 121 CG LEU A 7 -1.190 -4.204 2.416 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.612 -5.614 2.340 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.239 -3.312 3.221 1.00 0.00 C ATOM 0 H LEU A 7 0.419 -1.801 0.829 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.115 -2.404 -0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.294 -4.321 0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.563 -4.152 0.386 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.141 -4.132 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.425 -5.985 3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.321 -6.271 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.324 -5.594 1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.149 -3.699 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.742 -3.305 2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.633 -2.296 3.254 1.00 0.00 H new ATOM 135 N LYS A 8 -2.085 -0.637 2.274 1.00 0.00 N ATOM 136 CA LYS A 8 -2.859 0.533 2.766 1.00 0.00 C ATOM 137 C LYS A 8 -3.227 1.589 1.682 1.00 0.00 C ATOM 138 O LYS A 8 -4.138 2.376 1.915 1.00 0.00 O ATOM 139 CB LYS A 8 -2.315 1.074 4.125 1.00 0.00 C ATOM 140 CG LYS A 8 -0.819 1.374 4.374 1.00 0.00 C ATOM 141 CD LYS A 8 0.116 0.188 4.722 1.00 0.00 C ATOM 142 CE LYS A 8 1.282 0.677 5.616 1.00 0.00 C ATOM 143 NZ LYS A 8 2.362 -0.326 5.830 1.00 0.00 N ATOM 0 H LYS A 8 -1.145 -0.706 2.663 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.853 0.160 3.011 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.854 2.000 4.327 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.617 0.356 4.887 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.423 1.860 3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.755 2.098 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.447 -0.590 5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.510 -0.256 3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.717 1.570 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.880 0.971 6.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.755 -0.214 6.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.971 -1.284 5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.115 -0.181 5.127 1.00 0.00 H new ATOM 157 N ARG A 9 -2.863 1.350 0.403 1.00 0.00 N ATOM 158 CA ARG A 9 -3.428 1.964 -0.835 1.00 0.00 C ATOM 159 C ARG A 9 -4.381 1.062 -1.677 1.00 0.00 C ATOM 160 O ARG A 9 -5.353 1.620 -2.175 1.00 0.00 O ATOM 161 CB ARG A 9 -2.260 2.535 -1.666 1.00 0.00 C ATOM 162 CG ARG A 9 -2.596 3.427 -2.876 1.00 0.00 C ATOM 163 CD ARG A 9 -2.680 4.936 -2.579 1.00 0.00 C ATOM 164 NE ARG A 9 -2.634 5.710 -3.843 1.00 0.00 N ATOM 165 CZ ARG A 9 -1.595 6.339 -4.375 1.00 0.00 C ATOM 166 NH1 ARG A 9 -0.438 6.414 -3.775 1.00 0.00 N ATOM 167 NH2 ARG A 9 -1.682 6.879 -5.560 1.00 0.00 N ATOM 0 H ARG A 9 -2.122 0.684 0.186 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.101 2.760 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.624 3.111 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.666 1.695 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.841 3.267 -3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.549 3.102 -3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.602 5.158 -2.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.855 5.233 -1.932 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.508 5.765 -4.367 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.308 5.979 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.336 6.908 -4.219 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.555 6.819 -6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.877 7.361 -5.961 1.00 0.00 H new ATOM 181 N ILE A 10 -4.229 -0.281 -1.775 1.00 0.00 N ATOM 182 CA ILE A 10 -5.288 -1.195 -2.324 1.00 0.00 C ATOM 183 C ILE A 10 -6.506 -1.286 -1.383 1.00 0.00 C ATOM 184 O ILE A 10 -7.621 -1.436 -1.866 1.00 0.00 O ATOM 185 CB ILE A 10 -4.823 -2.637 -2.714 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.793 -3.676 -1.559 1.00 0.00 C ATOM 187 CG2 ILE A 10 -3.538 -2.634 -3.562 1.00 0.00 C ATOM 188 CD1 ILE A 10 -4.102 -5.014 -1.879 1.00 0.00 C ATOM 0 H ILE A 10 -3.382 -0.768 -1.482 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.562 -0.714 -3.263 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.627 -3.005 -3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.291 -3.225 -0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.819 -3.882 -1.254 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.260 -3.660 -3.805 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.711 -2.077 -4.483 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.732 -2.163 -2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.140 -5.662 -1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.614 -5.498 -2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.062 -4.831 -2.150 1.00 0.00 H new ATOM 200 N LEU A 11 -6.297 -1.088 -0.073 1.00 0.00 N ATOM 201 CA LEU A 11 -7.356 -1.022 0.947 1.00 0.00 C ATOM 202 C LEU A 11 -8.127 0.308 0.811 1.00 0.00 C ATOM 203 O LEU A 11 -9.356 0.325 0.844 1.00 0.00 O ATOM 204 CB LEU A 11 -6.686 -1.288 2.322 1.00 0.00 C ATOM 205 CG LEU A 11 -7.564 -1.664 3.535 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.511 -0.540 3.930 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.353 -2.963 3.345 1.00 0.00 C ATOM 0 H LEU A 11 -5.363 -0.966 0.317 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.125 -1.784 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.961 -2.090 2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.124 -0.393 2.590 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.855 -1.831 4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.108 -0.851 4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.934 0.347 4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.171 -0.309 3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.946 -3.162 4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.014 -2.864 2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.661 -3.788 3.178 1.00 0.00 H new ATOM 219 N LYS A 12 -7.433 1.345 0.312 1.00 0.00 N ATOM 220 CA LYS A 12 -7.951 2.679 -0.021 1.00 0.00 C ATOM 221 C LYS A 12 -8.776 3.237 1.136 1.00 0.00 C ATOM 222 O LYS A 12 -8.234 3.273 2.249 1.00 0.00 O ATOM 223 CB LYS A 12 -8.621 2.696 -1.436 1.00 0.00 C ATOM 224 CG LYS A 12 -10.144 2.417 -1.510 1.00 0.00 C ATOM 225 CD LYS A 12 -10.524 1.053 -2.123 1.00 0.00 C ATOM 226 CE LYS A 12 -10.599 0.986 -3.664 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.693 1.803 -4.249 1.00 0.00 N ATOM 0 H LYS A 12 -6.434 1.267 0.119 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.130 3.388 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.436 3.672 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.113 1.958 -2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.559 2.475 -0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.616 3.206 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.799 0.313 -1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.493 0.757 -1.721 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.648 1.319 -4.079 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.732 -0.053 -3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.702 1.682 -5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.605 1.494 -3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.539 2.805 -4.019 1.00 0.00 H new TER 241 LYS A 12