USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 LYS N :NH3+ -167:sc= -0.0119 (180deg=-0.172) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 138:sc= -0.32 (180deg=-2.32!) USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.033) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.578 0.462 -1.323 1.00 0.00 N ATOM 2 CA LYS A 1 1.198 1.187 -0.220 1.00 0.00 C ATOM 3 C LYS A 1 2.276 2.137 -0.731 1.00 0.00 C ATOM 4 O LYS A 1 2.445 3.239 -0.208 1.00 0.00 O ATOM 5 CB LYS A 1 1.803 0.205 0.786 1.00 0.00 C ATOM 6 CG LYS A 1 0.782 -0.402 1.732 1.00 0.00 C ATOM 7 CD LYS A 1 0.516 0.504 2.923 1.00 0.00 C ATOM 8 CE LYS A 1 -0.973 0.631 3.205 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.236 1.179 4.564 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.288 -0.006 -0.987 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.338 1.128 -2.085 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.241 -0.253 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 1 0.426 1.775 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.304 -0.596 0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.566 0.720 1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.150 -0.582 1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.140 -1.370 2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.022 0.107 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.937 1.491 2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.430 1.279 2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.445 -0.347 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.262 1.250 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.822 0.547 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.808 2.123 4.647 1.00 0.00 H new ATOM 23 N PHE A 2 3.003 1.704 -1.756 1.00 0.00 N ATOM 24 CA PHE A 2 4.065 2.516 -2.338 1.00 0.00 C ATOM 25 C PHE A 2 3.798 2.782 -3.817 1.00 0.00 C ATOM 26 O PHE A 2 3.747 1.856 -4.626 1.00 0.00 O ATOM 27 CB PHE A 2 5.418 1.823 -2.168 1.00 0.00 C ATOM 28 CG PHE A 2 5.921 1.827 -0.753 1.00 0.00 C ATOM 29 CD1 PHE A 2 6.810 2.798 -0.323 1.00 0.00 C ATOM 30 CD2 PHE A 2 5.504 0.859 0.147 1.00 0.00 C ATOM 31 CE1 PHE A 2 7.275 2.805 0.979 1.00 0.00 C ATOM 32 CE2 PHE A 2 5.964 0.861 1.450 1.00 0.00 C ATOM 33 CZ PHE A 2 6.852 1.834 1.866 1.00 0.00 C ATOM 0 H PHE A 2 2.876 0.795 -2.201 1.00 0.00 H new ATOM 0 HA PHE A 2 4.086 3.471 -1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.335 0.792 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.152 2.314 -2.807 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.144 3.559 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.812 0.095 -0.174 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.968 3.568 1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.630 0.103 2.142 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.215 1.836 2.883 1.00 0.00 H new ATOM 43 N LYS A 3 3.628 4.054 -4.162 1.00 0.00 N ATOM 44 CA LYS A 3 3.367 4.444 -5.542 1.00 0.00 C ATOM 45 C LYS A 3 4.590 5.118 -6.157 1.00 0.00 C ATOM 46 O LYS A 3 4.474 6.142 -6.832 1.00 0.00 O ATOM 47 CB LYS A 3 2.164 5.387 -5.609 1.00 0.00 C ATOM 48 CG LYS A 3 0.862 4.744 -5.163 1.00 0.00 C ATOM 49 CD LYS A 3 -0.064 5.756 -4.509 1.00 0.00 C ATOM 50 CE LYS A 3 -0.345 5.398 -3.058 1.00 0.00 C ATOM 51 NZ LYS A 3 -1.171 6.435 -2.381 1.00 0.00 N ATOM 0 H LYS A 3 3.666 4.833 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 3 3.145 3.542 -6.112 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.361 6.259 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.051 5.746 -6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.364 4.295 -6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.075 3.938 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.385 6.748 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.002 5.803 -5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.860 4.438 -3.014 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.598 5.279 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.340 6.154 -1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.669 7.346 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.081 6.531 -2.875 1.00 0.00 H new ATOM 65 N LYS A 4 5.761 4.537 -5.922 1.00 0.00 N ATOM 66 CA LYS A 4 7.005 5.080 -6.455 1.00 0.00 C ATOM 67 C LYS A 4 6.918 5.258 -7.967 1.00 0.00 C ATOM 68 O LYS A 4 6.054 4.675 -8.622 1.00 0.00 O ATOM 69 CB LYS A 4 8.178 4.160 -6.106 1.00 0.00 C ATOM 70 CG LYS A 4 8.864 4.518 -4.800 1.00 0.00 C ATOM 71 CD LYS A 4 7.881 4.542 -3.641 1.00 0.00 C ATOM 72 CE LYS A 4 7.395 5.954 -3.351 1.00 0.00 C ATOM 73 NZ LYS A 4 5.912 6.016 -3.231 1.00 0.00 N ATOM 0 H LYS A 4 5.875 3.690 -5.366 1.00 0.00 H new ATOM 0 HA LYS A 4 7.169 6.057 -6.001 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.818 3.133 -6.048 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.910 4.196 -6.913 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.654 3.796 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.341 5.494 -4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.029 3.903 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.356 4.130 -2.751 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.849 6.312 -2.427 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.723 6.622 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.654 6.631 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.508 6.400 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.537 5.060 -3.067 1.00 0.00 H new ATOM 87 N VAL A 5 7.818 6.067 -8.516 1.00 0.00 N ATOM 88 CA VAL A 5 7.844 6.320 -9.952 1.00 0.00 C ATOM 89 C VAL A 5 8.350 5.102 -10.716 1.00 0.00 C ATOM 90 O VAL A 5 9.393 4.537 -10.383 1.00 0.00 O ATOM 91 CB VAL A 5 8.733 7.531 -10.293 1.00 0.00 C ATOM 92 CG1 VAL A 5 8.605 7.890 -11.765 1.00 0.00 C ATOM 93 CG2 VAL A 5 8.373 8.719 -9.413 1.00 0.00 C ATOM 0 H VAL A 5 8.539 6.559 -7.988 1.00 0.00 H new ATOM 0 HA VAL A 5 6.819 6.535 -10.253 1.00 0.00 H new ATOM 0 HB VAL A 5 9.772 7.264 -10.098 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.240 8.748 -11.987 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.915 7.041 -12.375 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.568 8.139 -11.990 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.010 9.566 -9.667 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.329 8.989 -9.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.521 8.454 -8.366 1.00 0.00 H new ATOM 103 N ILE A 6 7.606 4.702 -11.741 1.00 0.00 N ATOM 104 CA ILE A 6 7.980 3.551 -12.553 1.00 0.00 C ATOM 105 C ILE A 6 8.116 3.936 -14.022 1.00 0.00 C ATOM 106 O ILE A 6 7.841 3.132 -14.913 1.00 0.00 O ATOM 107 CB ILE A 6 6.950 2.413 -12.426 1.00 0.00 C ATOM 108 CG1 ILE A 6 6.545 2.224 -10.962 1.00 0.00 C ATOM 109 CG2 ILE A 6 7.515 1.121 -12.996 1.00 0.00 C ATOM 110 CD1 ILE A 6 5.591 1.071 -10.744 1.00 0.00 C ATOM 0 H ILE A 6 6.740 5.158 -12.029 1.00 0.00 H new ATOM 0 HA ILE A 6 8.943 3.202 -12.180 1.00 0.00 H new ATOM 0 HB ILE A 6 6.062 2.681 -12.998 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.441 2.062 -10.363 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.082 3.142 -10.600 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.775 0.326 -12.899 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.758 1.264 -14.049 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.417 0.846 -12.449 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.347 0.996 -9.684 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.678 1.241 -11.315 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.059 0.144 -11.075 1.00 0.00 H new ATOM 122 N TRP A 7 8.544 5.169 -14.267 1.00 0.00 N ATOM 123 CA TRP A 7 8.719 5.660 -15.630 1.00 0.00 C ATOM 124 C TRP A 7 9.958 5.049 -16.274 1.00 0.00 C ATOM 125 O TRP A 7 9.961 4.735 -17.464 1.00 0.00 O ATOM 126 CB TRP A 7 8.827 7.186 -15.633 1.00 0.00 C ATOM 127 CG TRP A 7 8.904 7.773 -17.010 1.00 0.00 C ATOM 128 CD1 TRP A 7 7.856 8.069 -17.835 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.092 8.132 -17.723 1.00 0.00 C ATOM 130 NE1 TRP A 7 8.322 8.591 -19.018 1.00 0.00 N ATOM 131 CE2 TRP A 7 9.690 8.641 -18.974 1.00 0.00 C ATOM 132 CE3 TRP A 7 11.457 8.076 -17.426 1.00 0.00 C ATOM 133 CZ2 TRP A 7 10.604 9.088 -19.924 1.00 0.00 C ATOM 134 CZ3 TRP A 7 12.363 8.520 -18.370 1.00 0.00 C ATOM 135 CH2 TRP A 7 11.934 9.022 -19.607 1.00 0.00 C ATOM 0 H TRP A 7 8.776 5.847 -13.541 1.00 0.00 H new ATOM 0 HA TRP A 7 7.847 5.363 -16.212 1.00 0.00 H new ATOM 0 HB2 TRP A 7 7.965 7.605 -15.115 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.712 7.482 -15.070 1.00 0.00 H new ATOM 0 HD1 TRP A 7 6.815 7.915 -17.593 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.743 8.892 -19.802 1.00 0.00 H new ATOM 0 HE3 TRP A 7 11.797 7.692 -16.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.275 9.473 -20.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.420 8.480 -18.151 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.667 9.363 -20.323 1.00 0.00 H new ATOM 146 N LYS A 8 11.011 4.883 -15.480 1.00 0.00 N ATOM 147 CA LYS A 8 12.257 4.308 -15.973 1.00 0.00 C ATOM 148 C LYS A 8 12.012 2.945 -16.611 1.00 0.00 C ATOM 149 O LYS A 8 12.661 2.583 -17.593 1.00 0.00 O ATOM 150 CB LYS A 8 13.267 4.174 -14.830 1.00 0.00 C ATOM 151 CG LYS A 8 12.692 3.525 -13.583 1.00 0.00 C ATOM 152 CD LYS A 8 12.688 4.486 -12.406 1.00 0.00 C ATOM 153 CE LYS A 8 12.917 3.758 -11.091 1.00 0.00 C ATOM 154 NZ LYS A 8 14.339 3.348 -10.924 1.00 0.00 N ATOM 0 H LYS A 8 11.026 5.139 -14.493 1.00 0.00 H new ATOM 0 HA LYS A 8 12.662 4.977 -16.732 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.118 3.587 -15.175 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.645 5.163 -14.573 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.675 3.189 -13.783 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.276 2.640 -13.330 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.464 5.238 -12.547 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.735 5.014 -12.369 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.626 4.404 -10.263 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.277 2.876 -11.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.385 2.481 -10.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.761 3.170 -11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.865 4.107 -10.446 1.00 0.00 H new ATOM 168 N SER A 9 11.072 2.193 -16.049 1.00 0.00 N ATOM 169 CA SER A 9 10.743 0.868 -16.562 1.00 0.00 C ATOM 170 C SER A 9 10.443 0.925 -18.057 1.00 0.00 C ATOM 171 O SER A 9 10.778 0.005 -18.805 1.00 0.00 O ATOM 172 CB SER A 9 9.542 0.290 -15.811 1.00 0.00 C ATOM 173 OG SER A 9 9.045 -0.868 -16.459 1.00 0.00 O ATOM 0 H SER A 9 10.524 2.479 -15.237 1.00 0.00 H new ATOM 0 HA SER A 9 11.605 0.220 -16.406 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.832 0.043 -14.790 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.754 1.041 -15.746 1.00 0.00 H new ATOM 0 HG SER A 9 8.279 -1.219 -15.959 1.00 0.00 H new ATOM 179 N PHE A 10 9.809 2.011 -18.487 1.00 0.00 N ATOM 180 CA PHE A 10 9.461 2.188 -19.892 1.00 0.00 C ATOM 181 C PHE A 10 10.532 2.996 -20.619 1.00 0.00 C ATOM 182 O PHE A 10 10.910 2.675 -21.746 1.00 0.00 O ATOM 183 CB PHE A 10 8.106 2.885 -20.020 1.00 0.00 C ATOM 184 CG PHE A 10 6.949 2.031 -19.587 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.632 1.898 -18.245 1.00 0.00 C ATOM 186 CD2 PHE A 10 6.178 1.359 -20.523 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.568 1.113 -17.843 1.00 0.00 C ATOM 188 CE2 PHE A 10 5.113 0.573 -20.127 1.00 0.00 C ATOM 189 CZ PHE A 10 4.808 0.449 -18.785 1.00 0.00 C ATOM 0 H PHE A 10 9.526 2.782 -17.882 1.00 0.00 H new ATOM 0 HA PHE A 10 9.399 1.202 -20.352 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.118 3.797 -19.423 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.957 3.185 -21.057 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.224 2.414 -17.504 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.412 1.451 -21.573 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.331 1.019 -16.793 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.519 0.056 -20.866 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.977 -0.166 -18.474 1.00 0.00 H new ATOM 199 N LEU A 11 11.017 4.046 -19.965 1.00 0.00 N ATOM 200 CA LEU A 11 12.045 4.902 -20.549 1.00 0.00 C ATOM 201 C LEU A 11 11.654 5.341 -21.956 1.00 0.00 C ATOM 202 O LEU A 11 11.297 6.497 -22.180 1.00 0.00 O ATOM 203 CB LEU A 11 13.387 4.169 -20.585 1.00 0.00 C ATOM 204 CG LEU A 11 14.609 4.984 -20.158 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.840 4.096 -20.076 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.843 6.137 -21.122 1.00 0.00 C ATOM 0 H LEU A 11 10.716 4.325 -19.031 1.00 0.00 H new ATOM 0 HA LEU A 11 12.140 5.791 -19.925 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.317 3.292 -19.941 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.553 3.807 -21.600 1.00 0.00 H new ATOM 0 HG LEU A 11 14.419 5.398 -19.168 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.700 4.693 -19.771 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.670 3.305 -19.346 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.034 3.653 -21.053 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.716 6.706 -20.803 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.012 5.744 -22.125 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.969 6.788 -21.130 1.00 0.00 H new TER 218 LEU A 11