USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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+ 130:sc= -0.0276 (180deg=-0.578) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.103 -0.509 -1.321 1.00 0.00 N ATOM 2 CA LYS A 1 0.656 -0.098 -2.497 1.00 0.00 C ATOM 3 C LYS A 1 1.671 0.984 -2.139 1.00 0.00 C ATOM 4 O LYS A 1 1.634 1.545 -1.044 1.00 0.00 O ATOM 5 CB LYS A 1 -0.289 0.415 -3.585 1.00 0.00 C ATOM 6 CG LYS A 1 -1.102 1.627 -3.164 1.00 0.00 C ATOM 7 CD LYS A 1 -0.596 2.896 -3.829 1.00 0.00 C ATOM 8 CE LYS A 1 -1.490 3.313 -4.987 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.255 4.728 -5.387 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.120 -0.488 -1.539 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.173 -1.474 -1.050 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.096 0.142 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 1 1.195 -0.968 -2.873 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.294 0.669 -4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.970 -0.387 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.149 1.472 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.055 1.739 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.552 3.700 -3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.420 2.738 -4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.308 2.659 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.535 3.184 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.883 4.974 -6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.453 5.354 -4.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.265 4.846 -5.681 1.00 0.00 H new ATOM 23 N PHE A 2 2.575 1.271 -3.069 1.00 0.00 N ATOM 24 CA PHE A 2 3.599 2.286 -2.852 1.00 0.00 C ATOM 25 C PHE A 2 3.636 3.279 -4.010 1.00 0.00 C ATOM 26 O PHE A 2 3.087 3.022 -5.081 1.00 0.00 O ATOM 27 CB PHE A 2 4.971 1.629 -2.685 1.00 0.00 C ATOM 28 CG PHE A 2 5.507 1.707 -1.284 1.00 0.00 C ATOM 29 CD1 PHE A 2 6.334 2.751 -0.903 1.00 0.00 C ATOM 30 CD2 PHE A 2 5.184 0.737 -0.349 1.00 0.00 C ATOM 31 CE1 PHE A 2 6.829 2.827 0.386 1.00 0.00 C ATOM 32 CE2 PHE A 2 5.676 0.808 0.941 1.00 0.00 C ATOM 33 CZ PHE A 2 6.500 1.853 1.308 1.00 0.00 C ATOM 0 H PHE A 2 2.620 0.815 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 2 3.349 2.828 -1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.902 0.582 -2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.678 2.106 -3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.595 3.514 -1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.541 -0.084 -0.631 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.472 3.647 0.671 1.00 0.00 H new ATOM 0 HE2 PHE A 2 5.416 0.046 1.661 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.887 1.909 2.315 1.00 0.00 H new ATOM 43 N LYS A 3 4.286 4.416 -3.786 1.00 0.00 N ATOM 44 CA LYS A 3 4.397 5.449 -4.809 1.00 0.00 C ATOM 45 C LYS A 3 5.811 5.501 -5.379 1.00 0.00 C ATOM 46 O LYS A 3 6.533 6.480 -5.186 1.00 0.00 O ATOM 47 CB LYS A 3 4.018 6.813 -4.228 1.00 0.00 C ATOM 48 CG LYS A 3 4.718 7.132 -2.918 1.00 0.00 C ATOM 49 CD LYS A 3 3.746 7.120 -1.750 1.00 0.00 C ATOM 50 CE LYS A 3 4.426 7.538 -0.455 1.00 0.00 C ATOM 51 NZ LYS A 3 4.296 9.001 -0.209 1.00 0.00 N ATOM 0 H LYS A 3 4.744 4.646 -2.904 1.00 0.00 H new ATOM 0 HA LYS A 3 3.708 5.201 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.257 7.588 -4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.940 6.845 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.510 6.405 -2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.193 8.110 -2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.915 7.794 -1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.325 6.121 -1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.989 6.989 0.379 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.481 7.269 -0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.772 9.247 0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.736 9.525 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.289 9.254 -0.145 1.00 0.00 H new ATOM 65 N LYS A 4 6.200 4.444 -6.082 1.00 0.00 N ATOM 66 CA LYS A 4 7.526 4.370 -6.683 1.00 0.00 C ATOM 67 C LYS A 4 7.436 4.397 -8.205 1.00 0.00 C ATOM 68 O LYS A 4 7.938 3.500 -8.883 1.00 0.00 O ATOM 69 CB LYS A 4 8.245 3.098 -6.227 1.00 0.00 C ATOM 70 CG LYS A 4 7.372 1.856 -6.272 1.00 0.00 C ATOM 71 CD LYS A 4 8.117 0.632 -5.765 1.00 0.00 C ATOM 72 CE LYS A 4 7.554 -0.649 -6.361 1.00 0.00 C ATOM 73 NZ LYS A 4 8.628 -1.533 -6.891 1.00 0.00 N ATOM 0 H LYS A 4 5.615 3.625 -6.250 1.00 0.00 H new ATOM 0 HA LYS A 4 8.095 5.240 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.120 2.940 -6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.607 3.241 -5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.479 2.016 -5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.038 1.682 -7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.174 0.718 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.051 0.589 -4.678 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.986 -1.184 -5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.859 -0.401 -7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.203 -2.395 -7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.155 -1.032 -7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.277 -1.790 -6.121 1.00 0.00 H new ATOM 87 N VAL A 5 6.795 5.432 -8.738 1.00 0.00 N ATOM 88 CA VAL A 5 6.642 5.578 -10.180 1.00 0.00 C ATOM 89 C VAL A 5 7.936 6.064 -10.824 1.00 0.00 C ATOM 90 O VAL A 5 8.537 7.038 -10.373 1.00 0.00 O ATOM 91 CB VAL A 5 5.508 6.560 -10.528 1.00 0.00 C ATOM 92 CG1 VAL A 5 5.327 6.654 -12.036 1.00 0.00 C ATOM 93 CG2 VAL A 5 4.212 6.137 -9.853 1.00 0.00 C ATOM 0 H VAL A 5 6.373 6.183 -8.192 1.00 0.00 H new ATOM 0 HA VAL A 5 6.392 4.592 -10.573 1.00 0.00 H new ATOM 0 HB VAL A 5 5.779 7.548 -10.156 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.521 7.352 -12.263 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.252 7.006 -12.492 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.078 5.671 -12.435 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.421 6.842 -10.110 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.933 5.140 -10.193 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.352 6.126 -8.772 1.00 0.00 H new ATOM 103 N ILE A 6 8.358 5.378 -11.881 1.00 0.00 N ATOM 104 CA ILE A 6 9.580 5.741 -12.588 1.00 0.00 C ATOM 105 C ILE A 6 9.451 5.470 -14.083 1.00 0.00 C ATOM 106 O ILE A 6 9.528 4.324 -14.525 1.00 0.00 O ATOM 107 CB ILE A 6 10.796 4.972 -12.041 1.00 0.00 C ATOM 108 CG1 ILE A 6 10.463 4.344 -10.686 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.998 5.897 -11.922 1.00 0.00 C ATOM 110 CD1 ILE A 6 11.650 3.688 -10.016 1.00 0.00 C ATOM 0 H ILE A 6 7.872 4.568 -12.266 1.00 0.00 H new ATOM 0 HA ILE A 6 9.733 6.808 -12.427 1.00 0.00 H new ATOM 0 HB ILE A 6 11.045 4.173 -12.739 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.063 5.114 -10.026 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.677 3.601 -10.822 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.850 5.339 -11.534 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.245 6.300 -12.904 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.761 6.716 -11.243 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.340 3.264 -9.061 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.037 2.895 -10.656 1.00 0.00 H new ATOM 0 HD13 ILE A 6 12.429 4.431 -9.848 1.00 0.00 H new ATOM 122 N TRP A 7 9.256 6.532 -14.857 1.00 0.00 N ATOM 123 CA TRP A 7 9.119 6.409 -16.303 1.00 0.00 C ATOM 124 C TRP A 7 10.326 5.699 -16.906 1.00 0.00 C ATOM 125 O TRP A 7 10.195 4.933 -17.862 1.00 0.00 O ATOM 126 CB TRP A 7 8.954 7.790 -16.940 1.00 0.00 C ATOM 127 CG TRP A 7 8.991 7.761 -18.438 1.00 0.00 C ATOM 128 CD1 TRP A 7 9.741 8.559 -19.254 1.00 0.00 C ATOM 129 CD2 TRP A 7 8.244 6.893 -19.298 1.00 0.00 C ATOM 130 NE1 TRP A 7 9.506 8.238 -20.570 1.00 0.00 N ATOM 131 CE2 TRP A 7 8.593 7.219 -20.623 1.00 0.00 C ATOM 132 CE3 TRP A 7 7.318 5.871 -19.077 1.00 0.00 C ATOM 133 CZ2 TRP A 7 8.045 6.560 -21.720 1.00 0.00 C ATOM 134 CZ3 TRP A 7 6.775 5.217 -20.167 1.00 0.00 C ATOM 135 CH2 TRP A 7 7.140 5.563 -21.475 1.00 0.00 C ATOM 0 H TRP A 7 9.189 7.488 -14.507 1.00 0.00 H new ATOM 0 HA TRP A 7 8.230 5.813 -16.509 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.007 8.221 -16.615 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.745 8.447 -16.577 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.419 9.329 -18.915 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.941 8.686 -21.376 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.031 5.597 -18.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.324 6.826 -22.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.057 4.426 -20.008 1.00 0.00 H new ATOM 0 HH2 TRP A 7 6.699 5.033 -22.306 1.00 0.00 H new ATOM 146 N LYS A 8 11.501 5.957 -16.343 1.00 0.00 N ATOM 147 CA LYS A 8 12.732 5.341 -16.824 1.00 0.00 C ATOM 148 C LYS A 8 12.600 3.822 -16.869 1.00 0.00 C ATOM 149 O LYS A 8 13.142 3.168 -17.759 1.00 0.00 O ATOM 150 CB LYS A 8 13.908 5.735 -15.926 1.00 0.00 C ATOM 151 CG LYS A 8 14.110 7.236 -15.812 1.00 0.00 C ATOM 152 CD LYS A 8 14.180 7.681 -14.361 1.00 0.00 C ATOM 153 CE LYS A 8 15.619 7.784 -13.878 1.00 0.00 C ATOM 154 NZ LYS A 8 16.042 6.567 -13.132 1.00 0.00 N ATOM 0 H LYS A 8 11.627 6.589 -15.552 1.00 0.00 H new ATOM 0 HA LYS A 8 12.918 5.702 -17.836 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.748 5.322 -14.930 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.820 5.283 -16.316 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.029 7.520 -16.325 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.292 7.753 -16.313 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.688 8.648 -14.252 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.635 6.974 -13.736 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.279 7.934 -14.732 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.725 8.659 -13.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.028 6.676 -12.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.428 6.438 -12.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.965 5.736 -13.752 1.00 0.00 H new ATOM 168 N SER A 9 11.874 3.267 -15.903 1.00 0.00 N ATOM 169 CA SER A 9 11.672 1.825 -15.832 1.00 0.00 C ATOM 170 C SER A 9 10.489 1.399 -16.696 1.00 0.00 C ATOM 171 O SER A 9 10.508 0.333 -17.313 1.00 0.00 O ATOM 172 CB SER A 9 11.441 1.392 -14.383 1.00 0.00 C ATOM 173 OG SER A 9 10.759 0.151 -14.324 1.00 0.00 O ATOM 0 H SER A 9 11.416 3.794 -15.159 1.00 0.00 H new ATOM 0 HA SER A 9 12.571 1.338 -16.211 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.398 1.309 -13.868 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.862 2.154 -13.860 1.00 0.00 H new ATOM 0 HG SER A 9 10.625 -0.104 -13.387 1.00 0.00 H new ATOM 179 N PHE A 10 9.460 2.239 -16.737 1.00 0.00 N ATOM 180 CA PHE A 10 8.268 1.950 -17.524 1.00 0.00 C ATOM 181 C PHE A 10 8.616 1.794 -19.002 1.00 0.00 C ATOM 182 O PHE A 10 8.025 0.976 -19.708 1.00 0.00 O ATOM 183 CB PHE A 10 7.232 3.062 -17.348 1.00 0.00 C ATOM 184 CG PHE A 10 6.251 2.797 -16.242 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.687 2.617 -14.939 1.00 0.00 C ATOM 186 CD2 PHE A 10 4.892 2.728 -16.505 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.787 2.374 -13.919 1.00 0.00 C ATOM 188 CE2 PHE A 10 3.987 2.485 -15.489 1.00 0.00 C ATOM 189 CZ PHE A 10 4.435 2.307 -14.195 1.00 0.00 C ATOM 0 H PHE A 10 9.428 3.126 -16.234 1.00 0.00 H new ATOM 0 HA PHE A 10 7.847 1.010 -17.166 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.749 4.001 -17.148 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.687 3.191 -18.283 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.743 2.667 -14.718 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.536 2.866 -17.515 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.140 2.237 -12.908 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.930 2.434 -15.707 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.730 2.116 -13.400 1.00 0.00 H new ATOM 199 N LEU A 11 9.580 2.584 -19.463 1.00 0.00 N ATOM 200 CA LEU A 11 10.008 2.535 -20.856 1.00 0.00 C ATOM 201 C LEU A 11 11.229 1.636 -21.020 1.00 0.00 C ATOM 202 O LEU A 11 12.280 1.886 -20.430 1.00 0.00 O ATOM 203 CB LEU A 11 10.327 3.943 -21.362 1.00 0.00 C ATOM 204 CG LEU A 11 11.421 4.043 -22.425 1.00 0.00 C ATOM 205 CD1 LEU A 11 11.041 3.241 -23.660 1.00 0.00 C ATOM 206 CD2 LEU A 11 11.678 5.498 -22.790 1.00 0.00 C ATOM 0 H LEU A 11 10.080 3.266 -18.892 1.00 0.00 H new ATOM 0 HA LEU A 11 9.191 2.119 -21.446 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.413 4.377 -21.768 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.620 4.556 -20.510 1.00 0.00 H new ATOM 0 HG LEU A 11 12.340 3.624 -22.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.832 3.324 -24.405 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.908 2.194 -23.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.110 3.629 -24.074 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.460 5.550 -23.548 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.763 5.942 -23.181 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.996 6.045 -21.902 1.00 0.00 H new TER 218 LEU A 11