USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 16.573 -3.709 5.146 1.00 25.00 N ATOM 30 CA LEU A 3 17.059 -4.146 3.838 1.00 25.00 C ATOM 31 C LEU A 3 17.411 -5.627 3.797 1.00 25.00 C ATOM 32 O LEU A 3 17.158 -6.288 2.803 1.00 25.00 O ATOM 33 CB LEU A 3 18.297 -3.329 3.451 1.00 25.00 C ATOM 34 CG LEU A 3 18.890 -3.603 2.053 1.00 25.00 C ATOM 35 CD1 LEU A 3 17.874 -3.301 0.961 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.155 -2.758 1.855 1.00 25.00 C ATOM 0 HA LEU A 3 16.246 -3.984 3.130 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.041 -2.271 3.512 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.073 -3.513 4.194 1.00 25.00 H new ATOM 0 HG LEU A 3 19.149 -4.660 1.985 1.00 25.00 H new ATOM 0 HD11 LEU A 3 18.317 -3.502 -0.014 1.00 25.00 H new ATOM 0 HD12 LEU A 3 16.995 -3.931 1.097 1.00 25.00 H new ATOM 0 HD13 LEU A 3 17.581 -2.253 1.017 1.00 25.00 H new ATOM 0 HD21 LEU A 3 20.572 -2.953 0.867 1.00 25.00 H new ATOM 0 HD22 LEU A 3 19.903 -1.701 1.940 1.00 25.00 H new ATOM 0 HD23 LEU A 3 20.890 -3.019 2.617 1.00 25.00 H new ATOM 48 N LYS A 4 17.958 -6.166 4.879 1.00 25.00 N ATOM 49 CA LYS A 4 18.328 -7.586 4.896 1.00 25.00 C ATOM 50 C LYS A 4 17.114 -8.500 4.732 1.00 25.00 C ATOM 51 O LYS A 4 17.183 -9.526 4.049 1.00 25.00 O ATOM 52 CB LYS A 4 19.043 -7.904 6.198 1.00 25.00 C ATOM 53 CG LYS A 4 19.688 -9.269 6.249 1.00 25.00 C ATOM 54 CD LYS A 4 20.293 -9.489 7.624 1.00 25.00 C ATOM 55 CE LYS A 4 20.636 -10.956 7.841 1.00 25.00 C ATOM 56 NZ LYS A 4 20.915 -11.210 9.280 1.00 25.00 N ATOM 0 H LYS A 4 18.154 -5.659 5.742 1.00 25.00 H new ATOM 0 HA LYS A 4 18.989 -7.770 4.049 1.00 25.00 H new ATOM 0 HB2 LYS A 4 19.810 -7.149 6.369 1.00 25.00 H new ATOM 0 HB3 LYS A 4 18.329 -7.824 7.017 1.00 25.00 H new ATOM 0 HG2 LYS A 4 18.948 -10.041 6.037 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.460 -9.348 5.483 1.00 25.00 H new ATOM 0 HD2 LYS A 4 21.192 -8.882 7.731 1.00 25.00 H new ATOM 0 HD3 LYS A 4 19.592 -9.158 8.391 1.00 25.00 H new ATOM 0 HE2 LYS A 4 19.810 -11.584 7.507 1.00 25.00 H new ATOM 0 HE3 LYS A 4 21.505 -11.227 7.241 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 21.148 -12.214 9.416 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 21.717 -10.624 9.587 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 20.075 -10.970 9.844 1.00 25.00 H new ATOM 70 N PHE A 5 15.985 -8.111 5.309 1.00 25.00 N ATOM 71 CA PHE A 5 14.757 -8.889 5.174 1.00 25.00 C ATOM 72 C PHE A 5 14.254 -8.820 3.733 1.00 25.00 C ATOM 73 O PHE A 5 13.741 -9.792 3.197 1.00 25.00 O ATOM 74 CB PHE A 5 13.672 -8.352 6.112 1.00 25.00 C ATOM 75 CG PHE A 5 13.993 -8.501 7.576 1.00 25.00 C ATOM 76 CD1 PHE A 5 13.630 -9.671 8.270 1.00 25.00 C ATOM 77 CD2 PHE A 5 14.648 -7.468 8.277 1.00 25.00 C ATOM 78 CE1 PHE A 5 13.909 -9.805 9.660 1.00 25.00 C ATOM 79 CE2 PHE A 5 14.939 -7.590 9.654 1.00 25.00 C ATOM 80 CZ PHE A 5 14.570 -8.769 10.351 1.00 25.00 C ATOM 0 H PHE A 5 15.892 -7.266 5.873 1.00 25.00 H new ATOM 0 HA PHE A 5 14.976 -9.923 5.439 1.00 25.00 H new ATOM 0 HB2 PHE A 5 13.508 -7.297 5.893 1.00 25.00 H new ATOM 0 HB3 PHE A 5 12.737 -8.871 5.902 1.00 25.00 H new ATOM 0 HD1 PHE A 5 13.136 -10.474 7.744 1.00 25.00 H new ATOM 0 HD2 PHE A 5 14.932 -6.568 7.752 1.00 25.00 H new ATOM 0 HE1 PHE A 5 13.614 -10.701 10.185 1.00 25.00 H new ATOM 0 HE2 PHE A 5 15.441 -6.788 10.175 1.00 25.00 H new ATOM 0 HZ PHE A 5 14.794 -8.872 11.403 1.00 25.00 H new ATOM 90 N ILE A 6 14.431 -7.670 3.098 1.00 25.00 N ATOM 91 CA ILE A 6 14.009 -7.490 1.709 1.00 25.00 C ATOM 92 C ILE A 6 14.946 -8.252 0.776 1.00 25.00 C ATOM 93 O ILE A 6 14.501 -8.830 -0.200 1.00 25.00 O ATOM 94 CB ILE A 6 13.934 -5.978 1.308 1.00 25.00 C ATOM 95 CG1 ILE A 6 12.972 -5.221 2.256 1.00 25.00 C ATOM 96 CG2 ILE A 6 13.471 -5.802 -0.165 1.00 25.00 C ATOM 97 CD1 ILE A 6 11.491 -5.735 2.271 1.00 25.00 C ATOM 0 H ILE A 6 14.863 -6.847 3.518 1.00 25.00 H new ATOM 0 HA ILE A 6 13.001 -7.895 1.612 1.00 25.00 H new ATOM 0 HB ILE A 6 14.937 -5.560 1.399 1.00 25.00 H new ATOM 0 HG12 ILE A 6 13.368 -5.280 3.270 1.00 25.00 H new ATOM 0 HG13 ILE A 6 12.969 -4.168 1.976 1.00 25.00 H new ATOM 0 HG21 ILE A 6 13.430 -4.740 -0.409 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.176 -6.301 -0.830 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.481 -6.241 -0.290 1.00 25.00 H new ATOM 0 HD11 ILE A 6 10.905 -5.136 2.968 1.00 25.00 H new ATOM 0 HD12 ILE A 6 11.066 -5.649 1.271 1.00 25.00 H new ATOM 0 HD13 ILE A 6 11.471 -6.779 2.585 1.00 25.00 H new ATOM 109 N LYS A 7 16.229 -8.321 1.099 1.00 25.00 N ATOM 110 CA LYS A 7 17.173 -9.108 0.297 1.00 25.00 C ATOM 111 C LYS A 7 16.839 -10.597 0.355 1.00 25.00 C ATOM 112 O LYS A 7 17.003 -11.306 -0.650 1.00 25.00 O ATOM 113 CB LYS A 7 18.616 -8.875 0.758 1.00 25.00 C ATOM 114 CG LYS A 7 19.180 -7.479 0.430 1.00 25.00 C ATOM 115 CD LYS A 7 19.219 -7.204 -1.071 1.00 25.00 C ATOM 116 CE LYS A 7 20.021 -5.948 -1.375 1.00 25.00 C ATOM 117 NZ LYS A 7 20.070 -5.686 -2.854 1.00 25.00 N ATOM 0 H LYS A 7 16.644 -7.849 1.902 1.00 25.00 H new ATOM 0 HA LYS A 7 17.080 -8.773 -0.736 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.668 -9.029 1.836 1.00 25.00 H new ATOM 0 HB3 LYS A 7 19.256 -9.628 0.298 1.00 25.00 H new ATOM 0 HG2 LYS A 7 18.570 -6.720 0.920 1.00 25.00 H new ATOM 0 HG3 LYS A 7 20.187 -7.392 0.839 1.00 25.00 H new ATOM 0 HD2 LYS A 7 19.660 -8.056 -1.589 1.00 25.00 H new ATOM 0 HD3 LYS A 7 18.203 -7.092 -1.450 1.00 25.00 H new ATOM 0 HE2 LYS A 7 19.574 -5.094 -0.865 1.00 25.00 H new ATOM 0 HE3 LYS A 7 21.034 -6.056 -0.987 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 20.623 -4.824 -3.036 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 20.518 -6.492 -3.335 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 19.103 -5.560 -3.216 1.00 25.00 H new ATOM 131 N TRP A 8 16.320 -11.058 1.484 1.00 25.00 N ATOM 132 CA TRP A 8 15.836 -12.432 1.609 1.00 25.00 C ATOM 133 C TRP A 8 14.582 -12.620 0.745 1.00 25.00 C ATOM 134 O TRP A 8 14.464 -13.606 0.020 1.00 25.00 O ATOM 135 CB TRP A 8 15.522 -12.752 3.074 1.00 25.00 C ATOM 136 CG TRP A 8 14.357 -13.691 3.259 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.081 -13.364 3.606 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.353 -15.129 3.131 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.281 -14.461 3.700 1.00 25.00 N ATOM 140 CE2 TRP A 8 13.026 -15.577 3.412 1.00 25.00 C ATOM 141 CE3 TRP A 8 15.343 -16.088 2.809 1.00 25.00 C ATOM 142 CZ2 TRP A 8 12.662 -16.937 3.387 1.00 25.00 C ATOM 143 CZ3 TRP A 8 14.984 -17.466 2.782 1.00 25.00 C ATOM 144 CH2 TRP A 8 13.641 -17.871 3.076 1.00 25.00 C ATOM 0 H TRP A 8 16.222 -10.500 2.332 1.00 25.00 H new ATOM 0 HA TRP A 8 16.612 -13.115 1.264 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.406 -13.190 3.537 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.313 -11.822 3.602 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.744 -12.354 3.785 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.291 -14.455 3.944 1.00 25.00 H new ATOM 0 HE3 TRP A 8 16.354 -15.780 2.587 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 11.650 -17.245 3.604 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 15.728 -18.210 2.539 1.00 25.00 H new ATOM 0 HH2 TRP A 8 13.386 -18.920 3.055 1.00 25.00 H new ATOM 155 N LEU A 9 13.678 -11.649 0.790 1.00 25.00 N ATOM 156 CA LEU A 9 12.438 -11.695 0.013 1.00 25.00 C ATOM 157 C LEU A 9 12.715 -11.706 -1.493 1.00 25.00 C ATOM 158 O LEU A 9 12.068 -12.424 -2.251 1.00 25.00 O ATOM 159 CB LEU A 9 11.584 -10.462 0.373 1.00 25.00 C ATOM 160 CG LEU A 9 10.206 -10.339 -0.294 1.00 25.00 C ATOM 161 CD1 LEU A 9 9.323 -11.506 0.077 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.553 -9.019 0.144 1.00 25.00 C ATOM 0 H LEU A 9 13.779 -10.810 1.362 1.00 25.00 H new ATOM 0 HA LEU A 9 11.908 -12.615 0.258 1.00 25.00 H new ATOM 0 HB2 LEU A 9 11.437 -10.457 1.453 1.00 25.00 H new ATOM 0 HB3 LEU A 9 12.159 -9.570 0.126 1.00 25.00 H new ATOM 0 HG LEU A 9 10.332 -10.346 -1.377 1.00 25.00 H new ATOM 0 HD11 LEU A 9 8.353 -11.396 -0.407 1.00 25.00 H new ATOM 0 HD12 LEU A 9 9.790 -12.434 -0.252 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.188 -11.531 1.158 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.574 -8.924 -0.325 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.438 -9.012 1.228 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.183 -8.183 -0.159 1.00 25.00 H new ATOM 174 N LEU A 10 13.685 -10.903 -1.909 1.00 25.00 N ATOM 175 CA LEU A 10 14.112 -10.833 -3.308 1.00 25.00 C ATOM 176 C LEU A 10 14.764 -12.158 -3.730 1.00 25.00 C ATOM 177 O LEU A 10 14.571 -12.641 -4.833 1.00 25.00 O ATOM 178 CB LEU A 10 15.122 -9.692 -3.487 1.00 25.00 C ATOM 179 CG LEU A 10 14.554 -8.257 -3.421 1.00 25.00 C ATOM 180 CD1 LEU A 10 15.698 -7.254 -3.195 1.00 25.00 C ATOM 181 CD2 LEU A 10 13.811 -7.918 -4.695 1.00 25.00 C ATOM 0 H LEU A 10 14.201 -10.279 -1.289 1.00 25.00 H new ATOM 0 HA LEU A 10 13.237 -10.649 -3.931 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.890 -9.791 -2.720 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.616 -9.820 -4.450 1.00 25.00 H new ATOM 0 HG LEU A 10 13.853 -8.197 -2.588 1.00 25.00 H new ATOM 0 HD11 LEU A 10 15.292 -6.243 -3.149 1.00 25.00 H new ATOM 0 HD12 LEU A 10 16.204 -7.485 -2.258 1.00 25.00 H new ATOM 0 HD13 LEU A 10 16.410 -7.322 -4.018 1.00 25.00 H new ATOM 0 HD21 LEU A 10 13.419 -6.903 -4.628 1.00 25.00 H new ATOM 0 HD22 LEU A 10 14.492 -7.989 -5.543 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.986 -8.617 -4.832 1.00 25.00 H new