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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc=-0.00901 (180deg=-0.0782) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N LYS A 3 2.757 3.062 -5.835 1.00 0.00 N ATOM 44 CA LYS A 3 2.662 3.735 -7.125 1.00 0.00 C ATOM 45 C LYS A 3 3.521 4.995 -7.146 1.00 0.00 C ATOM 46 O LYS A 3 3.003 6.112 -7.118 1.00 0.00 O ATOM 47 CB LYS A 3 1.206 4.092 -7.431 1.00 0.00 C ATOM 48 CG LYS A 3 0.228 2.968 -7.134 1.00 0.00 C ATOM 49 CD LYS A 3 0.510 1.743 -7.989 1.00 0.00 C ATOM 50 CE LYS A 3 -0.297 0.541 -7.523 1.00 0.00 C ATOM 51 NZ LYS A 3 0.132 -0.712 -8.205 1.00 0.00 N ATOM 0 HA LYS A 3 3.031 3.053 -7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.926 4.969 -6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.122 4.367 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.291 2.699 -6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.790 3.313 -7.315 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.271 1.962 -9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.573 1.507 -7.949 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.186 0.424 -6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.355 0.716 -7.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.441 -1.508 -7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.002 -0.610 -9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.135 -0.893 -7.999 1.00 0.00 H new ATOM 65 N LYS A 4 4.835 4.809 -7.197 1.00 0.00 N ATOM 66 CA LYS A 4 5.767 5.931 -7.225 1.00 0.00 C ATOM 67 C LYS A 4 6.315 6.148 -8.631 1.00 0.00 C ATOM 68 O LYS A 4 6.236 5.263 -9.483 1.00 0.00 O ATOM 69 CB LYS A 4 6.920 5.686 -6.249 1.00 0.00 C ATOM 70 CG LYS A 4 7.855 4.570 -6.680 1.00 0.00 C ATOM 71 CD LYS A 4 8.746 4.116 -5.535 1.00 0.00 C ATOM 72 CE LYS A 4 10.022 3.465 -6.047 1.00 0.00 C ATOM 73 NZ LYS A 4 10.518 2.411 -5.118 1.00 0.00 N ATOM 0 H LYS A 4 5.280 3.891 -7.220 1.00 0.00 H new ATOM 0 HA LYS A 4 5.227 6.828 -6.923 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.493 6.607 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.510 5.446 -5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.271 3.725 -7.045 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.473 4.912 -7.510 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.999 4.971 -4.908 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.202 3.410 -4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.838 3.027 -7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.791 4.226 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.389 1.991 -5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.718 2.833 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.794 1.672 -5.014 1.00 0.00 H new ATOM 87 N VAL A 5 6.871 7.332 -8.868 1.00 0.00 N ATOM 88 CA VAL A 5 7.435 7.665 -10.171 1.00 0.00 C ATOM 89 C VAL A 5 8.725 6.893 -10.425 1.00 0.00 C ATOM 90 O VAL A 5 9.678 6.985 -9.651 1.00 0.00 O ATOM 91 CB VAL A 5 7.720 9.174 -10.290 1.00 0.00 C ATOM 92 CG1 VAL A 5 8.158 9.524 -11.704 1.00 0.00 C ATOM 93 CG2 VAL A 5 6.496 9.981 -9.887 1.00 0.00 C ATOM 0 H VAL A 5 6.943 8.077 -8.175 1.00 0.00 H new ATOM 0 HA VAL A 5 6.694 7.383 -10.919 1.00 0.00 H new ATOM 0 HB VAL A 5 8.533 9.427 -9.610 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.355 10.594 -11.770 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.065 8.972 -11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.368 9.257 -12.406 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.716 11.045 -9.977 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.661 9.726 -10.540 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.232 9.751 -8.855 1.00 0.00 H new ATOM 103 N ILE A 6 8.747 6.132 -11.515 1.00 0.00 N ATOM 104 CA ILE A 6 9.921 5.345 -11.872 1.00 0.00 C ATOM 105 C ILE A 6 10.091 5.267 -13.385 1.00 0.00 C ATOM 106 O ILE A 6 9.380 4.525 -14.062 1.00 0.00 O ATOM 107 CB ILE A 6 9.837 3.917 -11.302 1.00 0.00 C ATOM 108 CG1 ILE A 6 8.757 3.840 -10.220 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.186 3.489 -10.744 1.00 0.00 C ATOM 110 CD1 ILE A 6 8.708 2.504 -9.511 1.00 0.00 C ATOM 0 H ILE A 6 7.966 6.044 -12.165 1.00 0.00 H new ATOM 0 HA ILE A 6 10.783 5.850 -11.437 1.00 0.00 H new ATOM 0 HB ILE A 6 9.567 3.235 -12.108 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.933 4.626 -9.486 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.785 4.038 -10.673 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.110 2.478 -10.345 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.932 3.511 -11.539 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.484 4.172 -9.948 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.920 2.520 -8.758 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.502 1.715 -10.235 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.667 2.312 -9.029 1.00 0.00 H new ATOM 122 N TRP A 7 11.039 6.036 -13.909 1.00 0.00 N ATOM 123 CA TRP A 7 11.304 6.053 -15.343 1.00 0.00 C ATOM 124 C TRP A 7 11.681 4.663 -15.843 1.00 0.00 C ATOM 125 O TRP A 7 11.325 4.275 -16.956 1.00 0.00 O ATOM 126 CB TRP A 7 12.423 7.045 -15.664 1.00 0.00 C ATOM 127 CG TRP A 7 12.875 6.989 -17.092 1.00 0.00 C ATOM 128 CD1 TRP A 7 14.162 6.900 -17.541 1.00 0.00 C ATOM 129 CD2 TRP A 7 12.042 7.019 -18.256 1.00 0.00 C ATOM 130 NE1 TRP A 7 14.179 6.873 -18.915 1.00 0.00 N ATOM 131 CE2 TRP A 7 12.892 6.944 -19.378 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.663 7.100 -18.461 1.00 0.00 C ATOM 133 CZ2 TRP A 7 12.404 6.949 -20.682 1.00 0.00 C ATOM 134 CZ3 TRP A 7 10.180 7.106 -19.756 1.00 0.00 C ATOM 135 CH2 TRP A 7 11.049 7.030 -20.853 1.00 0.00 C ATOM 0 H TRP A 7 11.637 6.656 -13.362 1.00 0.00 H new ATOM 0 HA TRP A 7 10.393 6.367 -15.852 1.00 0.00 H new ATOM 0 HB2 TRP A 7 12.080 8.055 -15.438 1.00 0.00 H new ATOM 0 HB3 TRP A 7 13.274 6.845 -15.013 1.00 0.00 H new ATOM 0 HD1 TRP A 7 15.037 6.857 -16.909 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.015 6.810 -19.496 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.985 7.157 -17.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 13.072 6.891 -21.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.115 7.170 -19.925 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.641 7.035 -21.853 1.00 0.00 H new ATOM 146 N LYS A 8 12.402 3.916 -15.015 1.00 0.00 N ATOM 147 CA LYS A 8 12.827 2.568 -15.372 1.00 0.00 C ATOM 148 C LYS A 8 11.626 1.696 -15.727 1.00 0.00 C ATOM 149 O LYS A 8 11.706 0.844 -16.611 1.00 0.00 O ATOM 150 CB LYS A 8 13.608 1.934 -14.218 1.00 0.00 C ATOM 151 CG LYS A 8 14.853 2.711 -13.828 1.00 0.00 C ATOM 152 CD LYS A 8 14.727 3.304 -12.435 1.00 0.00 C ATOM 153 CE LYS A 8 15.311 2.378 -11.380 1.00 0.00 C ATOM 154 NZ LYS A 8 14.513 1.129 -11.235 1.00 0.00 N ATOM 0 H LYS A 8 12.705 4.222 -14.090 1.00 0.00 H new ATOM 0 HA LYS A 8 13.475 2.637 -16.246 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.954 1.852 -13.350 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.895 0.920 -14.498 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.721 2.053 -13.867 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.026 3.509 -14.550 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.239 4.266 -12.400 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.677 3.494 -12.213 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.337 2.124 -11.647 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.350 2.897 -10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.882 0.571 -10.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.518 1.372 -11.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.581 0.570 -12.110 1.00 0.00 H new ATOM 168 N SER A 9 10.515 1.916 -15.032 1.00 0.00 N ATOM 169 CA SER A 9 9.299 1.148 -15.272 1.00 0.00 C ATOM 170 C SER A 9 8.491 1.754 -16.416 1.00 0.00 C ATOM 171 O SER A 9 7.887 1.036 -17.213 1.00 0.00 O ATOM 172 CB SER A 9 8.446 1.093 -14.003 1.00 0.00 C ATOM 173 OG SER A 9 7.134 0.640 -14.290 1.00 0.00 O ATOM 0 H SER A 9 10.432 2.620 -14.298 1.00 0.00 H new ATOM 0 HA SER A 9 9.588 0.135 -15.551 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.913 0.429 -13.276 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.401 2.082 -13.548 1.00 0.00 H new ATOM 0 HG SER A 9 6.609 0.612 -13.463 1.00 0.00 H new ATOM 179 N PHE A 10 8.485 3.081 -16.489 1.00 0.00 N ATOM 180 CA PHE A 10 7.750 3.785 -17.533 1.00 0.00 C ATOM 181 C PHE A 10 8.298 3.435 -18.914 1.00 0.00 C ATOM 182 O PHE A 10 7.548 3.343 -19.887 1.00 0.00 O ATOM 183 CB PHE A 10 7.829 5.297 -17.310 1.00 0.00 C ATOM 184 CG PHE A 10 7.025 5.772 -16.134 1.00 0.00 C ATOM 185 CD1 PHE A 10 7.564 6.670 -15.227 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.731 5.319 -15.934 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.827 7.110 -14.143 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.989 5.755 -14.852 1.00 0.00 C ATOM 189 CZ PHE A 10 5.538 6.650 -13.955 1.00 0.00 C ATOM 0 H PHE A 10 8.981 3.690 -15.838 1.00 0.00 H new ATOM 0 HA PHE A 10 6.707 3.471 -17.484 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.871 5.581 -17.166 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.481 5.807 -18.208 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.572 7.031 -15.368 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.297 4.617 -16.631 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.258 7.812 -13.445 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.981 5.396 -14.708 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.961 6.990 -13.108 1.00 0.00 H new ATOM 199 N LEU A 11 9.610 3.240 -18.992 1.00 0.00 N ATOM 200 CA LEU A 11 10.259 2.900 -20.253 1.00 0.00 C ATOM 201 C LEU A 11 10.343 1.387 -20.431 1.00 0.00 C ATOM 202 O LEU A 11 9.448 0.653 -20.013 1.00 0.00 O ATOM 203 CB LEU A 11 11.661 3.509 -20.307 1.00 0.00 C ATOM 204 CG LEU A 11 12.707 2.717 -21.093 1.00 0.00 C ATOM 205 CD1 LEU A 11 12.279 2.560 -22.543 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.066 3.397 -21.006 1.00 0.00 C ATOM 0 H LEU A 11 10.245 3.312 -18.197 1.00 0.00 H new ATOM 0 HA LEU A 11 9.659 3.311 -21.065 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.586 4.505 -20.743 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.021 3.634 -19.286 1.00 0.00 H new ATOM 0 HG LEU A 11 12.791 1.724 -20.652 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.036 1.994 -23.086 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.328 2.029 -22.586 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.166 3.544 -22.998 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.798 2.820 -21.571 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.997 4.402 -21.422 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.377 3.456 -19.963 1.00 0.00 H new