USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 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+ -101:sc= 0.0757 (180deg=0) 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+ -168:sc= 0 (180deg=-0.042) 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 3.530 3.121 -0.226 1.00 0.00 N ATOM 2 CA LYS A 1 2.313 3.583 -0.883 1.00 0.00 C ATOM 3 C LYS A 1 2.545 3.786 -2.377 1.00 0.00 C ATOM 4 O LYS A 1 3.674 4.004 -2.815 1.00 0.00 O ATOM 5 CB LYS A 1 1.831 4.889 -0.248 1.00 0.00 C ATOM 6 CG LYS A 1 0.969 4.685 0.986 1.00 0.00 C ATOM 7 CD LYS A 1 0.320 5.983 1.434 1.00 0.00 C ATOM 8 CE LYS A 1 0.136 6.022 2.944 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.124 5.349 3.366 1.00 0.00 N ATOM 0 H1 LYS A 1 3.472 2.094 -0.070 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.351 3.334 -0.827 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.636 3.605 0.688 1.00 0.00 H new ATOM 0 HA LYS A 1 1.547 2.819 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.697 5.494 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.264 5.455 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.197 3.946 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.580 4.284 1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.935 6.826 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.648 6.095 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.985 5.538 3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.125 7.058 3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.213 5.397 4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.937 5.826 2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.103 4.353 3.066 1.00 0.00 H new ATOM 23 N PHE A 2 1.469 3.715 -3.153 1.00 0.00 N ATOM 24 CA PHE A 2 1.555 3.892 -4.598 1.00 0.00 C ATOM 25 C PHE A 2 2.499 2.865 -5.216 1.00 0.00 C ATOM 26 O PHE A 2 3.106 2.058 -4.511 1.00 0.00 O ATOM 27 CB PHE A 2 2.034 5.307 -4.932 1.00 0.00 C ATOM 28 CG PHE A 2 0.914 6.284 -5.146 1.00 0.00 C ATOM 29 CD1 PHE A 2 0.650 6.790 -6.408 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.125 6.697 -4.084 1.00 0.00 C ATOM 31 CE1 PHE A 2 -0.380 7.690 -6.609 1.00 0.00 C ATOM 32 CE2 PHE A 2 -0.907 7.595 -4.279 1.00 0.00 C ATOM 33 CZ PHE A 2 -1.159 8.093 -5.542 1.00 0.00 C ATOM 0 H PHE A 2 0.527 3.536 -2.806 1.00 0.00 H new ATOM 0 HA PHE A 2 0.560 3.744 -5.017 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.670 5.667 -4.123 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.650 5.271 -5.830 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.256 6.478 -7.245 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.319 6.313 -3.093 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.575 8.077 -7.598 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.516 7.907 -3.444 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.964 8.797 -5.695 1.00 0.00 H new ATOM 43 N LYS A 3 2.616 2.899 -6.539 1.00 0.00 N ATOM 44 CA LYS A 3 3.485 1.972 -7.255 1.00 0.00 C ATOM 45 C LYS A 3 4.198 2.674 -8.406 1.00 0.00 C ATOM 46 O LYS A 3 3.955 2.374 -9.576 1.00 0.00 O ATOM 47 CB LYS A 3 2.674 0.789 -7.788 1.00 0.00 C ATOM 48 CG LYS A 3 1.454 1.202 -8.593 1.00 0.00 C ATOM 49 CD LYS A 3 0.187 1.139 -7.756 1.00 0.00 C ATOM 50 CE LYS A 3 -0.760 2.280 -8.092 1.00 0.00 C ATOM 51 NZ LYS A 3 -1.566 1.991 -9.311 1.00 0.00 N ATOM 0 H LYS A 3 2.120 3.559 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 3 4.236 1.604 -6.556 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.318 0.169 -8.412 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.353 0.171 -6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.592 2.215 -8.971 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.351 0.550 -9.460 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.315 0.186 -7.925 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.446 1.179 -6.698 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.428 2.458 -7.249 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.187 3.195 -8.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.199 2.793 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.930 1.846 -10.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.132 1.132 -9.157 1.00 0.00 H new ATOM 65 N LYS A 4 5.080 3.608 -8.069 1.00 0.00 N ATOM 66 CA LYS A 4 5.831 4.351 -9.074 1.00 0.00 C ATOM 67 C LYS A 4 7.330 4.108 -8.923 1.00 0.00 C ATOM 68 O LYS A 4 8.102 5.042 -8.708 1.00 0.00 O ATOM 69 CB LYS A 4 5.533 5.848 -8.960 1.00 0.00 C ATOM 70 CG LYS A 4 5.745 6.406 -7.563 1.00 0.00 C ATOM 71 CD LYS A 4 5.388 7.881 -7.492 1.00 0.00 C ATOM 72 CE LYS A 4 6.623 8.760 -7.619 1.00 0.00 C ATOM 73 NZ LYS A 4 7.446 8.741 -6.378 1.00 0.00 N ATOM 0 H LYS A 4 5.293 3.869 -7.106 1.00 0.00 H new ATOM 0 HA LYS A 4 5.520 3.998 -10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.169 6.391 -9.659 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.501 6.028 -9.262 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.136 5.849 -6.851 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.785 6.268 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.683 8.125 -8.287 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.887 8.090 -6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.226 8.419 -8.460 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.319 9.784 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.159 9.497 -6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.832 8.892 -5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.923 7.821 -6.292 1.00 0.00 H new ATOM 87 N VAL A 5 7.735 2.847 -9.040 1.00 0.00 N ATOM 88 CA VAL A 5 9.141 2.482 -8.919 1.00 0.00 C ATOM 89 C VAL A 5 9.868 2.650 -10.248 1.00 0.00 C ATOM 90 O VAL A 5 9.556 1.973 -11.228 1.00 0.00 O ATOM 91 CB VAL A 5 9.304 1.027 -8.438 1.00 0.00 C ATOM 92 CG1 VAL A 5 10.761 0.729 -8.122 1.00 0.00 C ATOM 93 CG2 VAL A 5 8.423 0.766 -7.226 1.00 0.00 C ATOM 0 H VAL A 5 7.109 2.062 -9.218 1.00 0.00 H new ATOM 0 HA VAL A 5 9.580 3.153 -8.180 1.00 0.00 H new ATOM 0 HB VAL A 5 8.988 0.360 -9.240 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.856 -0.303 -7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.365 0.875 -9.018 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.108 1.401 -7.337 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.550 -0.266 -6.899 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.707 1.440 -6.418 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.380 0.937 -7.491 1.00 0.00 H new ATOM 103 N ILE A 6 10.840 3.556 -10.274 1.00 0.00 N ATOM 104 CA ILE A 6 11.613 3.812 -11.483 1.00 0.00 C ATOM 105 C ILE A 6 10.741 4.423 -12.574 1.00 0.00 C ATOM 106 O ILE A 6 9.734 3.841 -12.977 1.00 0.00 O ATOM 107 CB ILE A 6 12.260 2.522 -12.021 1.00 0.00 C ATOM 108 CG1 ILE A 6 12.942 1.756 -10.886 1.00 0.00 C ATOM 109 CG2 ILE A 6 13.259 2.850 -13.121 1.00 0.00 C ATOM 110 CD1 ILE A 6 13.658 0.506 -11.345 1.00 0.00 C ATOM 0 H ILE A 6 11.111 4.125 -9.472 1.00 0.00 H new ATOM 0 HA ILE A 6 12.399 4.517 -11.212 1.00 0.00 H new ATOM 0 HB ILE A 6 11.479 1.890 -12.443 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.657 2.414 -10.393 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.194 1.484 -10.142 1.00 0.00 H new ATOM 0 HG21 ILE A 6 13.708 1.928 -13.491 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.747 3.358 -13.938 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.039 3.499 -12.723 1.00 0.00 H new ATOM 0 HD11 ILE A 6 14.118 0.014 -10.488 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.943 -0.172 -11.812 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.430 0.773 -12.067 1.00 0.00 H new ATOM 122 N TRP A 7 11.135 5.599 -13.050 1.00 0.00 N ATOM 123 CA TRP A 7 10.390 6.289 -14.097 1.00 0.00 C ATOM 124 C TRP A 7 10.741 5.731 -15.472 1.00 0.00 C ATOM 125 O TRP A 7 9.859 5.361 -16.247 1.00 0.00 O ATOM 126 CB TRP A 7 10.679 7.790 -14.052 1.00 0.00 C ATOM 127 CG TRP A 7 10.141 8.534 -15.237 1.00 0.00 C ATOM 128 CD1 TRP A 7 10.810 9.442 -16.007 1.00 0.00 C ATOM 129 CD2 TRP A 7 8.822 8.434 -15.785 1.00 0.00 C ATOM 130 NE1 TRP A 7 9.986 9.913 -17.001 1.00 0.00 N ATOM 131 CE2 TRP A 7 8.762 9.309 -16.887 1.00 0.00 C ATOM 132 CE3 TRP A 7 7.687 7.689 -15.454 1.00 0.00 C ATOM 133 CZ2 TRP A 7 7.611 9.459 -17.656 1.00 0.00 C ATOM 134 CZ3 TRP A 7 6.546 7.839 -16.218 1.00 0.00 C ATOM 135 CH2 TRP A 7 6.514 8.718 -17.309 1.00 0.00 C ATOM 0 H TRP A 7 11.966 6.095 -12.728 1.00 0.00 H new ATOM 0 HA TRP A 7 9.327 6.126 -13.920 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.248 8.209 -13.143 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.757 7.944 -13.994 1.00 0.00 H new ATOM 0 HD1 TRP A 7 11.836 9.745 -15.857 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.244 10.601 -17.709 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.702 7.008 -14.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.585 10.136 -18.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.663 7.269 -15.970 1.00 0.00 H new ATOM 0 HH2 TRP A 7 5.606 8.812 -17.887 1.00 0.00 H new ATOM 146 N LYS A 8 12.035 5.674 -15.770 1.00 0.00 N ATOM 147 CA LYS A 8 12.503 5.160 -17.051 1.00 0.00 C ATOM 148 C LYS A 8 11.924 3.776 -17.327 1.00 0.00 C ATOM 149 O LYS A 8 11.669 3.418 -18.477 1.00 0.00 O ATOM 150 CB LYS A 8 14.032 5.098 -17.071 1.00 0.00 C ATOM 151 CG LYS A 8 14.605 3.948 -16.262 1.00 0.00 C ATOM 152 CD LYS A 8 15.952 4.307 -15.659 1.00 0.00 C ATOM 153 CE LYS A 8 17.056 4.283 -16.706 1.00 0.00 C ATOM 154 NZ LYS A 8 17.456 5.656 -17.121 1.00 0.00 N ATOM 0 H LYS A 8 12.778 5.978 -15.141 1.00 0.00 H new ATOM 0 HA LYS A 8 12.162 5.839 -17.833 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.370 5.009 -18.103 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.430 6.036 -16.685 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.909 3.679 -15.467 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.713 3.071 -16.901 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.898 5.298 -15.209 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.192 3.606 -14.859 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.923 3.757 -16.307 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.717 3.724 -17.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.210 5.597 -17.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.635 6.150 -17.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.803 6.181 -16.293 1.00 0.00 H new ATOM 168 N SER A 9 11.718 3.004 -16.266 1.00 0.00 N ATOM 169 CA SER A 9 11.171 1.658 -16.394 1.00 0.00 C ATOM 170 C SER A 9 9.737 1.702 -16.914 1.00 0.00 C ATOM 171 O SER A 9 9.317 0.838 -17.683 1.00 0.00 O ATOM 172 CB SER A 9 11.215 0.936 -15.046 1.00 0.00 C ATOM 173 OG SER A 9 10.488 -0.280 -15.095 1.00 0.00 O ATOM 0 H SER A 9 11.921 3.287 -15.307 1.00 0.00 H new ATOM 0 HA SER A 9 11.783 1.110 -17.111 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.250 0.734 -14.772 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.800 1.580 -14.271 1.00 0.00 H new ATOM 0 HG SER A 9 10.533 -0.723 -14.222 1.00 0.00 H new ATOM 179 N PHE A 10 8.991 2.715 -16.487 1.00 0.00 N ATOM 180 CA PHE A 10 7.603 2.872 -16.907 1.00 0.00 C ATOM 181 C PHE A 10 7.519 3.602 -18.245 1.00 0.00 C ATOM 182 O PHE A 10 6.661 3.301 -19.076 1.00 0.00 O ATOM 183 CB PHE A 10 6.810 3.638 -15.846 1.00 0.00 C ATOM 184 CG PHE A 10 6.361 2.779 -14.698 1.00 0.00 C ATOM 185 CD1 PHE A 10 7.284 2.093 -13.926 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.015 2.659 -14.392 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.873 1.302 -12.869 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.598 1.870 -13.336 1.00 0.00 C ATOM 189 CZ PHE A 10 5.528 1.190 -12.575 1.00 0.00 C ATOM 0 H PHE A 10 9.324 3.439 -15.851 1.00 0.00 H new ATOM 0 HA PHE A 10 7.171 1.878 -17.027 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.424 4.452 -15.462 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.936 4.092 -16.314 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.337 2.177 -14.152 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.283 3.188 -14.985 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.603 0.773 -12.274 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.546 1.786 -13.107 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.204 0.571 -11.751 1.00 0.00 H new ATOM 199 N LEU A 11 8.415 4.562 -18.445 1.00 0.00 N ATOM 200 CA LEU A 11 8.444 5.335 -19.682 1.00 0.00 C ATOM 201 C LEU A 11 8.468 4.416 -20.899 1.00 0.00 C ATOM 202 O LEU A 11 7.609 4.508 -21.776 1.00 0.00 O ATOM 203 CB LEU A 11 9.664 6.258 -19.701 1.00 0.00 C ATOM 204 CG LEU A 11 9.420 7.682 -20.202 1.00 0.00 C ATOM 205 CD1 LEU A 11 10.649 8.548 -19.968 1.00 0.00 C ATOM 206 CD2 LEU A 11 9.046 7.672 -21.677 1.00 0.00 C ATOM 0 H LEU A 11 9.131 4.824 -17.767 1.00 0.00 H new ATOM 0 HA LEU A 11 7.538 5.939 -19.725 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.068 6.314 -18.690 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.431 5.801 -20.326 1.00 0.00 H new ATOM 0 HG LEU A 11 8.588 8.107 -19.640 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.457 9.558 -20.331 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.873 8.582 -18.902 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.499 8.126 -20.504 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.876 8.694 -22.016 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.857 7.228 -22.255 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.137 7.087 -21.818 1.00 0.00 H new TER 218 LEU A 11