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 Set 1.1: A 4 LYS NZ :NH3+ 171:sc= -0.303 (180deg=-0.493) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 179:sc= -0.0195 (180deg=-0.000617) USER MOD Single : A 1 LYS N :NH3+ 162:sc= -0.0246 (180deg=-0.312) 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 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.300 -0.020 -7.388 1.00 0.00 N ATOM 2 CA LYS A 1 2.080 1.307 -6.825 1.00 0.00 C ATOM 3 C LYS A 1 3.140 1.637 -5.780 1.00 0.00 C ATOM 4 O LYS A 1 3.987 0.805 -5.455 1.00 0.00 O ATOM 5 CB LYS A 1 0.687 1.393 -6.198 1.00 0.00 C ATOM 6 CG LYS A 1 0.387 0.266 -5.225 1.00 0.00 C ATOM 7 CD LYS A 1 -0.569 -0.751 -5.825 1.00 0.00 C ATOM 8 CE LYS A 1 -2.018 -0.400 -5.522 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.764 -0.012 -6.752 1.00 0.00 N ATOM 0 H1 LYS A 1 1.430 -0.349 -7.853 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.070 0.022 -8.085 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.557 -0.681 -6.628 1.00 0.00 H new ATOM 0 HA LYS A 1 2.153 2.034 -7.634 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.590 2.346 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.060 1.385 -6.991 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.316 -0.229 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.044 0.677 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.423 -0.797 -6.904 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.343 -1.742 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.508 -1.254 -5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.051 0.419 -4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.747 0.220 -6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.312 0.818 -7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.755 -0.803 -7.427 1.00 0.00 H new ATOM 23 N PHE A 2 3.087 2.857 -5.255 1.00 0.00 N ATOM 24 CA PHE A 2 4.044 3.297 -4.246 1.00 0.00 C ATOM 25 C PHE A 2 5.468 3.256 -4.791 1.00 0.00 C ATOM 26 O PHE A 2 5.699 2.841 -5.927 1.00 0.00 O ATOM 27 CB PHE A 2 3.938 2.421 -2.996 1.00 0.00 C ATOM 28 CG PHE A 2 3.006 2.970 -1.955 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.477 3.325 -0.701 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.657 3.132 -2.230 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.622 3.832 0.259 1.00 0.00 C ATOM 32 CE2 PHE A 2 0.797 3.638 -1.274 1.00 0.00 C ATOM 33 CZ PHE A 2 1.280 3.987 -0.027 1.00 0.00 C ATOM 0 H PHE A 2 2.392 3.558 -5.511 1.00 0.00 H new ATOM 0 HA PHE A 2 3.806 4.327 -3.981 1.00 0.00 H new ATOM 0 HB2 PHE A 2 3.599 1.427 -3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.930 2.305 -2.559 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.525 3.204 -0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.274 2.860 -3.202 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.003 4.107 1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.252 3.761 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.609 4.380 0.722 1.00 0.00 H new ATOM 43 N LYS A 3 6.421 3.690 -3.974 1.00 0.00 N ATOM 44 CA LYS A 3 7.824 3.703 -4.371 1.00 0.00 C ATOM 45 C LYS A 3 8.003 4.412 -5.710 1.00 0.00 C ATOM 46 O LYS A 3 8.168 3.769 -6.748 1.00 0.00 O ATOM 47 CB LYS A 3 8.363 2.274 -4.463 1.00 0.00 C ATOM 48 CG LYS A 3 7.957 1.395 -3.292 1.00 0.00 C ATOM 49 CD LYS A 3 8.514 1.922 -1.980 1.00 0.00 C ATOM 50 CE LYS A 3 7.415 2.496 -1.099 1.00 0.00 C ATOM 51 NZ LYS A 3 7.736 2.358 0.349 1.00 0.00 N ATOM 0 H LYS A 3 6.247 4.038 -3.031 1.00 0.00 H new ATOM 0 HA LYS A 3 8.386 4.248 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.008 1.819 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.451 2.308 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.870 1.345 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.314 0.379 -3.458 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.023 1.117 -1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.259 2.692 -2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.269 3.549 -1.340 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.475 1.987 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.963 2.761 0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.850 1.352 0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.619 2.865 0.559 1.00 0.00 H new ATOM 65 N LYS A 4 7.971 5.740 -5.681 1.00 0.00 N ATOM 66 CA LYS A 4 8.133 6.537 -6.891 1.00 0.00 C ATOM 67 C LYS A 4 7.135 6.108 -7.962 1.00 0.00 C ATOM 68 O LYS A 4 6.285 5.250 -7.725 1.00 0.00 O ATOM 69 CB LYS A 4 9.560 6.404 -7.427 1.00 0.00 C ATOM 70 CG LYS A 4 10.583 7.201 -6.636 1.00 0.00 C ATOM 71 CD LYS A 4 10.786 8.587 -7.224 1.00 0.00 C ATOM 72 CE LYS A 4 12.141 9.162 -6.841 1.00 0.00 C ATOM 73 NZ LYS A 4 13.262 8.388 -7.442 1.00 0.00 N ATOM 0 H LYS A 4 7.834 6.288 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 4 7.942 7.580 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.846 5.352 -7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.581 6.732 -8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.255 7.289 -5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.533 6.667 -6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.704 8.538 -8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.996 9.251 -6.874 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.200 10.200 -7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.241 9.163 -5.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.157 8.895 -7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.314 7.449 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.100 8.278 -8.463 1.00 0.00 H new ATOM 87 N VAL A 5 7.245 6.710 -9.142 1.00 0.00 N ATOM 88 CA VAL A 5 6.353 6.389 -10.250 1.00 0.00 C ATOM 89 C VAL A 5 6.882 5.207 -11.055 1.00 0.00 C ATOM 90 O VAL A 5 8.075 5.127 -11.349 1.00 0.00 O ATOM 91 CB VAL A 5 6.170 7.595 -11.190 1.00 0.00 C ATOM 92 CG1 VAL A 5 5.094 7.305 -12.227 1.00 0.00 C ATOM 93 CG2 VAL A 5 5.830 8.845 -10.393 1.00 0.00 C ATOM 0 H VAL A 5 7.943 7.423 -9.355 1.00 0.00 H new ATOM 0 HA VAL A 5 5.388 6.127 -9.815 1.00 0.00 H new ATOM 0 HB VAL A 5 7.109 7.771 -11.714 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.978 8.168 -12.882 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.383 6.436 -12.818 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.149 7.102 -11.724 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.704 9.687 -11.073 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.904 8.684 -9.840 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.637 9.061 -9.693 1.00 0.00 H new ATOM 103 N ILE A 6 5.986 4.291 -11.408 1.00 0.00 N ATOM 104 CA ILE A 6 6.362 3.114 -12.181 1.00 0.00 C ATOM 105 C ILE A 6 6.991 3.509 -13.513 1.00 0.00 C ATOM 106 O ILE A 6 7.730 2.731 -14.117 1.00 0.00 O ATOM 107 CB ILE A 6 5.148 2.205 -12.449 1.00 0.00 C ATOM 108 CG1 ILE A 6 4.541 1.727 -11.129 1.00 0.00 C ATOM 109 CG2 ILE A 6 5.554 1.020 -13.312 1.00 0.00 C ATOM 110 CD1 ILE A 6 3.330 0.837 -11.308 1.00 0.00 C ATOM 0 H ILE A 6 4.995 4.342 -11.171 1.00 0.00 H new ATOM 0 HA ILE A 6 7.092 2.565 -11.586 1.00 0.00 H new ATOM 0 HB ILE A 6 4.394 2.779 -12.987 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.300 1.185 -10.565 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.259 2.595 -10.533 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.685 0.387 -13.493 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.945 1.380 -14.264 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.323 0.443 -12.799 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.952 0.536 -10.331 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.554 1.382 -11.845 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.611 -0.049 -11.877 1.00 0.00 H new ATOM 122 N TRP A 7 6.695 4.722 -13.964 1.00 0.00 N ATOM 123 CA TRP A 7 7.234 5.221 -15.225 1.00 0.00 C ATOM 124 C TRP A 7 8.749 5.057 -15.272 1.00 0.00 C ATOM 125 O TRP A 7 9.320 4.781 -16.327 1.00 0.00 O ATOM 126 CB TRP A 7 6.861 6.693 -15.415 1.00 0.00 C ATOM 127 CG TRP A 7 7.533 7.328 -16.594 1.00 0.00 C ATOM 128 CD1 TRP A 7 8.210 8.514 -16.612 1.00 0.00 C ATOM 129 CD2 TRP A 7 7.592 6.811 -17.928 1.00 0.00 C ATOM 130 NE1 TRP A 7 8.685 8.766 -17.876 1.00 0.00 N ATOM 131 CE2 TRP A 7 8.320 7.735 -18.702 1.00 0.00 C ATOM 132 CE3 TRP A 7 7.101 5.656 -18.544 1.00 0.00 C ATOM 133 CZ2 TRP A 7 8.567 7.540 -20.058 1.00 0.00 C ATOM 134 CZ3 TRP A 7 7.347 5.463 -19.890 1.00 0.00 C ATOM 135 CH2 TRP A 7 8.075 6.401 -20.635 1.00 0.00 C ATOM 0 H TRP A 7 6.085 5.378 -13.476 1.00 0.00 H new ATOM 0 HA TRP A 7 6.799 4.636 -16.035 1.00 0.00 H new ATOM 0 HB2 TRP A 7 5.781 6.774 -15.534 1.00 0.00 H new ATOM 0 HB3 TRP A 7 7.125 7.247 -14.514 1.00 0.00 H new ATOM 0 HD1 TRP A 7 8.351 9.159 -15.758 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.222 9.587 -18.155 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.539 4.928 -17.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.127 8.262 -20.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.972 4.574 -20.376 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.251 6.221 -21.685 1.00 0.00 H new ATOM 146 N LYS A 8 9.395 5.228 -14.124 1.00 0.00 N ATOM 147 CA LYS A 8 10.844 5.097 -14.034 1.00 0.00 C ATOM 148 C LYS A 8 11.305 3.757 -14.597 1.00 0.00 C ATOM 149 O LYS A 8 12.371 3.662 -15.206 1.00 0.00 O ATOM 150 CB LYS A 8 11.300 5.236 -12.580 1.00 0.00 C ATOM 151 CG LYS A 8 10.819 4.110 -11.681 1.00 0.00 C ATOM 152 CD LYS A 8 10.744 4.548 -10.228 1.00 0.00 C ATOM 153 CE LYS A 8 12.127 4.639 -9.602 1.00 0.00 C ATOM 154 NZ LYS A 8 12.591 6.049 -9.483 1.00 0.00 N ATOM 0 H LYS A 8 8.937 5.458 -13.242 1.00 0.00 H new ATOM 0 HA LYS A 8 11.293 5.894 -14.627 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.389 5.272 -12.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.939 6.185 -12.184 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.836 3.774 -12.012 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.494 3.259 -11.771 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.250 5.517 -10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.134 3.842 -9.665 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.110 4.178 -8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.837 4.073 -10.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.530 6.069 -9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.649 6.477 -10.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.919 6.588 -8.900 1.00 0.00 H new ATOM 168 N SER A 9 10.495 2.723 -14.390 1.00 0.00 N ATOM 169 CA SER A 9 10.822 1.387 -14.875 1.00 0.00 C ATOM 170 C SER A 9 10.370 1.209 -16.322 1.00 0.00 C ATOM 171 O SER A 9 11.062 0.587 -17.128 1.00 0.00 O ATOM 172 CB SER A 9 10.167 0.326 -13.990 1.00 0.00 C ATOM 173 OG SER A 9 10.751 -0.948 -14.203 1.00 0.00 O ATOM 0 H SER A 9 9.608 2.785 -13.890 1.00 0.00 H new ATOM 0 HA SER A 9 11.905 1.267 -14.833 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.272 0.607 -12.942 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.099 0.280 -14.202 1.00 0.00 H new ATOM 0 HG SER A 9 10.316 -1.608 -13.624 1.00 0.00 H new ATOM 179 N PHE A 10 9.204 1.759 -16.643 1.00 0.00 N ATOM 180 CA PHE A 10 8.658 1.661 -17.991 1.00 0.00 C ATOM 181 C PHE A 10 9.632 2.234 -19.016 1.00 0.00 C ATOM 182 O PHE A 10 9.743 1.729 -20.134 1.00 0.00 O ATOM 183 CB PHE A 10 7.319 2.397 -18.077 1.00 0.00 C ATOM 184 CG PHE A 10 6.132 1.514 -17.819 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.129 0.629 -16.753 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.019 1.569 -18.642 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.038 -0.185 -16.512 1.00 0.00 C ATOM 188 CE2 PHE A 10 3.925 0.758 -18.406 1.00 0.00 C ATOM 189 CZ PHE A 10 3.935 -0.121 -17.341 1.00 0.00 C ATOM 0 H PHE A 10 8.619 2.277 -15.988 1.00 0.00 H new ATOM 0 HA PHE A 10 8.500 0.606 -18.216 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.316 3.215 -17.357 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.222 2.843 -19.067 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.989 0.574 -16.102 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.006 2.253 -19.477 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.048 -0.870 -15.677 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.063 0.812 -19.054 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.082 -0.757 -17.157 1.00 0.00 H new ATOM 199 N LEU A 11 10.337 3.290 -18.627 1.00 0.00 N ATOM 200 CA LEU A 11 11.303 3.934 -19.511 1.00 0.00 C ATOM 201 C LEU A 11 12.713 3.415 -19.247 1.00 0.00 C ATOM 202 O LEU A 11 12.966 2.762 -18.235 1.00 0.00 O ATOM 203 CB LEU A 11 11.263 5.451 -19.325 1.00 0.00 C ATOM 204 CG LEU A 11 12.583 6.190 -19.546 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.089 5.968 -20.963 1.00 0.00 C ATOM 206 CD2 LEU A 11 12.416 7.676 -19.264 1.00 0.00 C ATOM 0 H LEU A 11 10.258 3.719 -17.705 1.00 0.00 H new ATOM 0 HA LEU A 11 11.033 3.693 -20.539 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.521 5.861 -20.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.916 5.664 -18.314 1.00 0.00 H new ATOM 0 HG LEU A 11 13.322 5.789 -18.852 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.029 6.502 -21.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.248 4.903 -21.130 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.352 6.340 -21.675 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.365 8.186 -19.426 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.662 8.091 -19.933 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.101 7.817 -18.230 1.00 0.00 H new TER 218 LEU A 11