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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0444) 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 2.903 -1.529 -0.348 1.00 0.00 N ATOM 2 CA LYS A 1 2.472 -0.885 -1.583 1.00 0.00 C ATOM 3 C LYS A 1 2.741 0.616 -1.537 1.00 0.00 C ATOM 4 O LYS A 1 2.193 1.329 -0.696 1.00 0.00 O ATOM 5 CB LYS A 1 0.982 -1.139 -1.822 1.00 0.00 C ATOM 6 CG LYS A 1 0.544 -0.890 -3.255 1.00 0.00 C ATOM 7 CD LYS A 1 -0.752 -0.099 -3.312 1.00 0.00 C ATOM 8 CE LYS A 1 -1.963 -1.017 -3.371 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.239 -1.655 -2.054 1.00 0.00 N ATOM 0 H1 LYS A 1 2.710 -2.549 -0.403 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.923 -1.376 -0.215 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.384 -1.121 0.456 1.00 0.00 H new ATOM 0 HA LYS A 1 3.044 -1.314 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.750 -2.170 -1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.402 -0.499 -1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.326 -0.348 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.413 -1.843 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.825 0.545 -2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.744 0.552 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.836 -0.447 -3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.797 -1.790 -4.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.128 -2.192 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.460 -2.299 -1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.322 -0.920 -1.323 1.00 0.00 H new ATOM 23 N PHE A 2 3.587 1.089 -2.446 1.00 0.00 N ATOM 24 CA PHE A 2 3.927 2.506 -2.510 1.00 0.00 C ATOM 25 C PHE A 2 3.446 3.123 -3.819 1.00 0.00 C ATOM 26 O PHE A 2 3.390 2.454 -4.851 1.00 0.00 O ATOM 27 CB PHE A 2 5.439 2.695 -2.368 1.00 0.00 C ATOM 28 CG PHE A 2 5.973 2.277 -1.028 1.00 0.00 C ATOM 29 CD1 PHE A 2 5.385 2.733 0.140 1.00 0.00 C ATOM 30 CD2 PHE A 2 7.064 1.427 -0.937 1.00 0.00 C ATOM 31 CE1 PHE A 2 5.874 2.350 1.375 1.00 0.00 C ATOM 32 CE2 PHE A 2 7.557 1.040 0.295 1.00 0.00 C ATOM 33 CZ PHE A 2 6.962 1.503 1.452 1.00 0.00 C ATOM 0 H PHE A 2 4.050 0.512 -3.148 1.00 0.00 H new ATOM 0 HA PHE A 2 3.425 3.012 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.943 2.122 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.683 3.744 -2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.534 3.396 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.534 1.063 -1.839 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.406 2.713 2.278 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.407 0.376 0.353 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.347 1.203 2.416 1.00 0.00 H new ATOM 43 N LYS A 3 3.099 4.405 -3.770 1.00 0.00 N ATOM 44 CA LYS A 3 2.623 5.115 -4.951 1.00 0.00 C ATOM 45 C LYS A 3 3.654 6.135 -5.425 1.00 0.00 C ATOM 46 O LYS A 3 3.467 7.341 -5.265 1.00 0.00 O ATOM 47 CB LYS A 3 1.297 5.816 -4.649 1.00 0.00 C ATOM 48 CG LYS A 3 1.330 6.666 -3.391 1.00 0.00 C ATOM 49 CD LYS A 3 0.620 5.979 -2.236 1.00 0.00 C ATOM 50 CE LYS A 3 1.317 6.252 -0.912 1.00 0.00 C ATOM 51 NZ LYS A 3 0.638 5.569 0.224 1.00 0.00 N ATOM 0 H LYS A 3 3.139 4.974 -2.924 1.00 0.00 H new ATOM 0 HA LYS A 3 2.468 4.385 -5.746 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.028 6.447 -5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.513 5.065 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.365 6.869 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.858 7.629 -3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.412 6.326 -2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.586 4.904 -2.416 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.352 5.916 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.340 7.326 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.143 5.780 1.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.343 5.908 0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.638 4.542 0.062 1.00 0.00 H new ATOM 65 N LYS A 4 4.741 5.643 -6.009 1.00 0.00 N ATOM 66 CA LYS A 4 5.800 6.511 -6.509 1.00 0.00 C ATOM 67 C LYS A 4 5.826 6.516 -8.034 1.00 0.00 C ATOM 68 O LYS A 4 4.954 5.935 -8.681 1.00 0.00 O ATOM 69 CB LYS A 4 7.158 6.057 -5.967 1.00 0.00 C ATOM 70 CG LYS A 4 7.624 4.727 -6.533 1.00 0.00 C ATOM 71 CD LYS A 4 7.805 3.689 -5.438 1.00 0.00 C ATOM 72 CE LYS A 4 8.722 2.560 -5.886 1.00 0.00 C ATOM 73 NZ LYS A 4 8.288 1.244 -5.342 1.00 0.00 N ATOM 0 H LYS A 4 4.912 4.647 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 4 5.597 7.525 -6.164 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.903 6.820 -6.193 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.099 5.980 -4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.898 4.366 -7.262 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.566 4.866 -7.063 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.219 4.165 -4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.834 3.281 -5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.738 2.515 -6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.741 2.769 -5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.938 0.501 -5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.297 1.278 -4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.325 1.032 -5.673 1.00 0.00 H new ATOM 87 N VAL A 5 6.831 7.174 -8.603 1.00 0.00 N ATOM 88 CA VAL A 5 6.971 7.252 -10.052 1.00 0.00 C ATOM 89 C VAL A 5 8.062 6.311 -10.550 1.00 0.00 C ATOM 90 O VAL A 5 9.136 6.218 -9.953 1.00 0.00 O ATOM 91 CB VAL A 5 7.298 8.687 -10.508 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.311 8.774 -12.026 1.00 0.00 C ATOM 93 CG2 VAL A 5 6.303 9.673 -9.917 1.00 0.00 C ATOM 0 H VAL A 5 7.560 7.661 -8.082 1.00 0.00 H new ATOM 0 HA VAL A 5 6.014 6.952 -10.479 1.00 0.00 H new ATOM 0 HB VAL A 5 8.292 8.948 -10.145 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.544 9.795 -12.330 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.067 8.096 -12.423 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.332 8.494 -12.415 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.549 10.682 -10.249 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.297 9.417 -10.248 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.349 9.628 -8.829 1.00 0.00 H new ATOM 103 N ILE A 6 7.781 5.616 -11.646 1.00 0.00 N ATOM 104 CA ILE A 6 8.740 4.683 -12.225 1.00 0.00 C ATOM 105 C ILE A 6 8.865 4.887 -13.731 1.00 0.00 C ATOM 106 O ILE A 6 8.061 4.371 -14.507 1.00 0.00 O ATOM 107 CB ILE A 6 8.340 3.221 -11.949 1.00 0.00 C ATOM 108 CG1 ILE A 6 6.907 3.153 -11.416 1.00 0.00 C ATOM 109 CG2 ILE A 6 9.308 2.585 -10.963 1.00 0.00 C ATOM 110 CD1 ILE A 6 6.795 3.470 -9.942 1.00 0.00 C ATOM 0 H ILE A 6 6.897 5.681 -12.151 1.00 0.00 H new ATOM 0 HA ILE A 6 9.701 4.885 -11.752 1.00 0.00 H new ATOM 0 HB ILE A 6 8.386 2.664 -12.885 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.286 3.851 -11.978 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.508 2.155 -11.596 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.013 1.552 -10.778 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.316 2.605 -11.378 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.290 3.141 -10.026 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.752 3.403 -9.634 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.389 2.757 -9.370 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.163 4.479 -9.758 1.00 0.00 H new ATOM 122 N TRP A 7 9.879 5.643 -14.137 1.00 0.00 N ATOM 123 CA TRP A 7 10.111 5.914 -15.551 1.00 0.00 C ATOM 124 C TRP A 7 10.833 4.749 -16.218 1.00 0.00 C ATOM 125 O TRP A 7 10.627 4.472 -17.400 1.00 0.00 O ATOM 126 CB TRP A 7 10.925 7.198 -15.718 1.00 0.00 C ATOM 127 CG TRP A 7 12.389 7.012 -15.454 1.00 0.00 C ATOM 128 CD1 TRP A 7 13.045 7.240 -14.278 1.00 0.00 C ATOM 129 CD2 TRP A 7 13.377 6.561 -16.386 1.00 0.00 C ATOM 130 NE1 TRP A 7 14.382 6.958 -14.424 1.00 0.00 N ATOM 131 CE2 TRP A 7 14.611 6.538 -15.707 1.00 0.00 C ATOM 132 CE3 TRP A 7 13.340 6.171 -17.728 1.00 0.00 C ATOM 133 CZ2 TRP A 7 15.794 6.143 -16.326 1.00 0.00 C ATOM 134 CZ3 TRP A 7 14.515 5.780 -18.341 1.00 0.00 C ATOM 135 CH2 TRP A 7 15.728 5.767 -17.640 1.00 0.00 C ATOM 0 H TRP A 7 10.553 6.079 -13.508 1.00 0.00 H new ATOM 0 HA TRP A 7 9.142 6.041 -16.035 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.791 7.575 -16.732 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.535 7.958 -15.041 1.00 0.00 H new ATOM 0 HD1 TRP A 7 12.581 7.590 -13.368 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.089 7.047 -13.695 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.409 6.175 -18.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 16.730 6.134 -15.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 14.498 5.479 -19.378 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.629 5.454 -18.147 1.00 0.00 H new ATOM 146 N LYS A 8 11.682 4.069 -15.454 1.00 0.00 N ATOM 147 CA LYS A 8 12.434 2.932 -15.971 1.00 0.00 C ATOM 148 C LYS A 8 11.507 1.930 -16.651 1.00 0.00 C ATOM 149 O LYS A 8 11.880 1.298 -17.640 1.00 0.00 O ATOM 150 CB LYS A 8 13.202 2.246 -14.838 1.00 0.00 C ATOM 151 CG LYS A 8 14.085 3.191 -14.042 1.00 0.00 C ATOM 152 CD LYS A 8 13.657 3.260 -12.585 1.00 0.00 C ATOM 153 CE LYS A 8 14.186 4.514 -11.907 1.00 0.00 C ATOM 154 NZ LYS A 8 15.631 4.394 -11.568 1.00 0.00 N ATOM 0 H LYS A 8 11.866 4.286 -14.475 1.00 0.00 H new ATOM 0 HA LYS A 8 13.143 3.303 -16.711 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.490 1.772 -14.162 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.820 1.452 -15.258 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.122 2.859 -14.102 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.043 4.187 -14.482 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.569 3.243 -12.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.020 2.379 -12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.037 5.372 -12.563 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.614 4.704 -10.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.953 5.269 -11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.770 3.591 -10.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.180 4.238 -12.438 1.00 0.00 H new ATOM 168 N SER A 9 10.299 1.791 -16.116 1.00 0.00 N ATOM 169 CA SER A 9 9.319 0.863 -16.670 1.00 0.00 C ATOM 170 C SER A 9 9.149 1.086 -18.170 1.00 0.00 C ATOM 171 O SER A 9 8.938 0.140 -18.930 1.00 0.00 O ATOM 172 CB SER A 9 7.973 1.027 -15.962 1.00 0.00 C ATOM 173 OG SER A 9 6.908 0.575 -16.781 1.00 0.00 O ATOM 0 H SER A 9 9.975 2.309 -15.299 1.00 0.00 H new ATOM 0 HA SER A 9 9.684 -0.152 -16.510 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.980 0.467 -15.027 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.819 2.075 -15.705 1.00 0.00 H new ATOM 0 HG SER A 9 6.059 0.689 -16.306 1.00 0.00 H new ATOM 179 N PHE A 10 9.241 2.344 -18.589 1.00 0.00 N ATOM 180 CA PHE A 10 9.096 2.693 -19.998 1.00 0.00 C ATOM 181 C PHE A 10 10.456 2.741 -20.689 1.00 0.00 C ATOM 182 O PHE A 10 10.585 2.373 -21.857 1.00 0.00 O ATOM 183 CB PHE A 10 8.391 4.043 -20.140 1.00 0.00 C ATOM 184 CG PHE A 10 6.961 4.024 -19.680 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.627 4.430 -18.398 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.952 3.599 -20.529 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.312 4.414 -17.972 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.636 3.582 -20.108 1.00 0.00 C ATOM 189 CZ PHE A 10 4.316 3.988 -18.828 1.00 0.00 C ATOM 0 H PHE A 10 9.415 3.138 -17.973 1.00 0.00 H new ATOM 0 HA PHE A 10 8.492 1.923 -20.478 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.939 4.792 -19.568 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.424 4.353 -21.184 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.403 4.763 -17.724 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.197 3.278 -21.531 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.064 4.734 -16.971 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.858 3.251 -20.780 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.288 3.972 -18.497 1.00 0.00 H new ATOM 199 N LEU A 11 11.468 3.197 -19.959 1.00 0.00 N ATOM 200 CA LEU A 11 12.819 3.295 -20.501 1.00 0.00 C ATOM 201 C LEU A 11 12.817 4.025 -21.839 1.00 0.00 C ATOM 202 O LEU A 11 11.997 4.912 -22.073 1.00 0.00 O ATOM 203 CB LEU A 11 13.424 1.900 -20.668 1.00 0.00 C ATOM 204 CG LEU A 11 14.877 1.740 -20.218 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.296 0.279 -20.279 1.00 0.00 C ATOM 206 CD2 LEU A 11 15.798 2.598 -21.074 1.00 0.00 C ATOM 0 H LEU A 11 11.379 3.505 -18.991 1.00 0.00 H new ATOM 0 HA LEU A 11 13.426 3.866 -19.798 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.812 1.191 -20.110 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.357 1.620 -21.719 1.00 0.00 H new ATOM 0 HG LEU A 11 14.957 2.077 -19.184 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.333 0.184 -19.955 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.656 -0.311 -19.623 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.201 -0.084 -21.302 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.828 2.472 -20.740 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.715 2.292 -22.117 1.00 0.00 H new ATOM 0 HD23 LEU A 11 15.512 3.645 -20.979 1.00 0.00 H new TER 218 LEU A 11