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+ 176:sc= -0.219 (180deg=-0.279) 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+ -164:sc= -0.0281 (180deg=-0.207) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.833 1.733 -0.628 1.00 0.00 N ATOM 2 CA LYS A 1 3.391 1.524 -0.571 1.00 0.00 C ATOM 3 C LYS A 1 2.778 1.573 -1.967 1.00 0.00 C ATOM 4 O LYS A 1 1.672 2.080 -2.152 1.00 0.00 O ATOM 5 CB LYS A 1 2.737 2.581 0.323 1.00 0.00 C ATOM 6 CG LYS A 1 3.271 2.589 1.745 1.00 0.00 C ATOM 7 CD LYS A 1 2.166 2.857 2.753 1.00 0.00 C ATOM 8 CE LYS A 1 2.730 3.317 4.089 1.00 0.00 C ATOM 9 NZ LYS A 1 3.523 2.246 4.754 1.00 0.00 N ATOM 0 H1 LYS A 1 5.218 1.763 0.338 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.276 0.953 -1.153 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.035 2.633 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 1 3.209 0.536 -0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.891 3.565 -0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.661 2.408 0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.740 1.630 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.044 3.351 1.840 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.491 3.617 2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.577 1.952 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.360 4.193 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.913 3.623 4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.890 2.598 5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.916 1.419 4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.318 1.972 4.142 1.00 0.00 H new ATOM 23 N PHE A 2 3.504 1.043 -2.946 1.00 0.00 N ATOM 24 CA PHE A 2 3.031 1.027 -4.325 1.00 0.00 C ATOM 25 C PHE A 2 2.799 2.445 -4.838 1.00 0.00 C ATOM 26 O PHE A 2 3.078 3.422 -4.143 1.00 0.00 O ATOM 27 CB PHE A 2 1.738 0.215 -4.434 1.00 0.00 C ATOM 28 CG PHE A 2 1.719 -0.728 -5.602 1.00 0.00 C ATOM 29 CD1 PHE A 2 0.740 -0.625 -6.577 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.680 -1.719 -5.726 1.00 0.00 C ATOM 31 CE1 PHE A 2 0.719 -1.491 -7.654 1.00 0.00 C ATOM 32 CE2 PHE A 2 2.665 -2.587 -6.801 1.00 0.00 C ATOM 33 CZ PHE A 2 1.683 -2.474 -7.765 1.00 0.00 C ATOM 0 H PHE A 2 4.422 0.619 -2.810 1.00 0.00 H new ATOM 0 HA PHE A 2 3.799 0.559 -4.940 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.598 -0.354 -3.515 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.894 0.900 -4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.016 0.142 -6.494 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.449 -1.814 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.050 -1.399 -8.407 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.421 -3.353 -6.887 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.669 -3.153 -8.605 1.00 0.00 H new ATOM 43 N LYS A 3 2.287 2.550 -6.059 1.00 0.00 N ATOM 44 CA LYS A 3 2.016 3.847 -6.667 1.00 0.00 C ATOM 45 C LYS A 3 3.245 4.748 -6.597 1.00 0.00 C ATOM 46 O LYS A 3 3.231 5.784 -5.932 1.00 0.00 O ATOM 47 CB LYS A 3 0.834 4.524 -5.969 1.00 0.00 C ATOM 48 CG LYS A 3 -0.295 3.569 -5.621 1.00 0.00 C ATOM 49 CD LYS A 3 -0.708 2.734 -6.821 1.00 0.00 C ATOM 50 CE LYS A 3 -1.133 3.610 -7.990 1.00 0.00 C ATOM 51 NZ LYS A 3 -2.400 3.133 -8.610 1.00 0.00 N ATOM 0 H LYS A 3 2.051 1.751 -6.648 1.00 0.00 H new ATOM 0 HA LYS A 3 1.766 3.684 -7.715 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.188 5.003 -5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.446 5.313 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.020 2.912 -4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.153 4.135 -5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.122 2.097 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.530 2.075 -6.541 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.261 4.637 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.343 3.621 -8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.655 3.757 -9.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.271 2.163 -8.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.160 3.146 -7.900 1.00 0.00 H new ATOM 65 N LYS A 4 4.307 4.348 -7.288 1.00 0.00 N ATOM 66 CA LYS A 4 5.543 5.120 -7.308 1.00 0.00 C ATOM 67 C LYS A 4 5.931 5.490 -8.736 1.00 0.00 C ATOM 68 O LYS A 4 5.386 4.949 -9.698 1.00 0.00 O ATOM 69 CB LYS A 4 6.675 4.326 -6.651 1.00 0.00 C ATOM 70 CG LYS A 4 6.957 2.996 -7.328 1.00 0.00 C ATOM 71 CD LYS A 4 6.574 1.825 -6.438 1.00 0.00 C ATOM 72 CE LYS A 4 7.233 0.534 -6.901 1.00 0.00 C ATOM 73 NZ LYS A 4 7.495 -0.392 -5.765 1.00 0.00 N ATOM 0 H LYS A 4 4.336 3.492 -7.842 1.00 0.00 H new ATOM 0 HA LYS A 4 5.377 6.039 -6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.583 4.929 -6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.422 4.146 -5.606 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.403 2.939 -8.265 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.016 2.932 -7.580 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.868 2.037 -5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.491 1.703 -6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.592 0.041 -7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.171 0.765 -7.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.944 -1.260 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.127 0.069 -5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.597 -0.633 -5.300 1.00 0.00 H new ATOM 87 N VAL A 5 6.877 6.415 -8.866 1.00 0.00 N ATOM 88 CA VAL A 5 7.340 6.856 -10.177 1.00 0.00 C ATOM 89 C VAL A 5 8.740 6.330 -10.471 1.00 0.00 C ATOM 90 O VAL A 5 9.669 6.540 -9.691 1.00 0.00 O ATOM 91 CB VAL A 5 7.348 8.392 -10.282 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.677 8.829 -11.701 1.00 0.00 C ATOM 93 CG2 VAL A 5 6.010 8.963 -9.836 1.00 0.00 C ATOM 0 H VAL A 5 7.338 6.873 -8.080 1.00 0.00 H new ATOM 0 HA VAL A 5 6.642 6.453 -10.911 1.00 0.00 H new ATOM 0 HB VAL A 5 8.122 8.780 -9.620 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.678 9.918 -11.755 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.661 8.451 -11.979 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.928 8.432 -12.387 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.033 10.050 -9.917 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.216 8.569 -10.471 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.821 8.680 -8.801 1.00 0.00 H new ATOM 103 N ILE A 6 8.884 5.646 -11.601 1.00 0.00 N ATOM 104 CA ILE A 6 10.172 5.091 -11.999 1.00 0.00 C ATOM 105 C ILE A 6 10.341 5.127 -13.514 1.00 0.00 C ATOM 106 O ILE A 6 9.762 4.313 -14.233 1.00 0.00 O ATOM 107 CB ILE A 6 10.335 3.640 -11.510 1.00 0.00 C ATOM 108 CG1 ILE A 6 9.291 3.319 -10.438 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.741 3.418 -10.970 1.00 0.00 C ATOM 110 CD1 ILE A 6 9.473 1.957 -9.806 1.00 0.00 C ATOM 0 H ILE A 6 8.125 5.463 -12.257 1.00 0.00 H new ATOM 0 HA ILE A 6 10.940 5.710 -11.535 1.00 0.00 H new ATOM 0 HB ILE A 6 10.180 2.968 -12.354 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.335 4.081 -9.660 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.297 3.375 -10.882 1.00 0.00 H new ATOM 0 HG21 ILE A 6 11.841 2.388 -10.628 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.468 3.611 -11.759 1.00 0.00 H new ATOM 0 HG23 ILE A 6 11.922 4.096 -10.136 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.698 1.797 -9.056 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.399 1.187 -10.574 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.453 1.904 -9.332 1.00 0.00 H new ATOM 122 N TRP A 7 11.140 6.074 -13.992 1.00 0.00 N ATOM 123 CA TRP A 7 11.388 6.215 -15.422 1.00 0.00 C ATOM 124 C TRP A 7 11.826 4.888 -16.032 1.00 0.00 C ATOM 125 O TRP A 7 11.477 4.570 -17.169 1.00 0.00 O ATOM 126 CB TRP A 7 12.454 7.283 -15.674 1.00 0.00 C ATOM 127 CG TRP A 7 12.891 7.360 -17.105 1.00 0.00 C ATOM 128 CD1 TRP A 7 14.175 7.360 -17.570 1.00 0.00 C ATOM 129 CD2 TRP A 7 12.045 7.450 -18.256 1.00 0.00 C ATOM 130 NE1 TRP A 7 14.178 7.445 -18.942 1.00 0.00 N ATOM 131 CE2 TRP A 7 12.884 7.500 -19.387 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.661 7.490 -18.443 1.00 0.00 C ATOM 133 CZ2 TRP A 7 12.382 7.590 -20.683 1.00 0.00 C ATOM 134 CZ3 TRP A 7 10.164 7.580 -19.729 1.00 0.00 C ATOM 135 CH2 TRP A 7 11.023 7.628 -20.836 1.00 0.00 C ATOM 0 H TRP A 7 11.627 6.756 -13.410 1.00 0.00 H new ATOM 0 HA TRP A 7 10.457 6.523 -15.898 1.00 0.00 H new ATOM 0 HB2 TRP A 7 12.065 8.254 -15.368 1.00 0.00 H new ATOM 0 HB3 TRP A 7 13.321 7.075 -15.047 1.00 0.00 H new ATOM 0 HD1 TRP A 7 15.058 7.302 -16.951 1.00 0.00 H new ATOM 0 HE1 TRP A 7 15.009 7.464 -19.533 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.991 7.451 -17.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 13.042 7.628 -21.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.096 7.614 -19.884 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.604 7.696 -21.829 1.00 0.00 H new ATOM 146 N LYS A 8 12.594 4.116 -15.270 1.00 0.00 N ATOM 147 CA LYS A 8 13.079 2.822 -15.734 1.00 0.00 C ATOM 148 C LYS A 8 11.922 1.938 -16.189 1.00 0.00 C ATOM 149 O LYS A 8 12.053 1.172 -17.144 1.00 0.00 O ATOM 150 CB LYS A 8 13.864 2.121 -14.623 1.00 0.00 C ATOM 151 CG LYS A 8 15.077 2.902 -14.149 1.00 0.00 C ATOM 152 CD LYS A 8 14.999 3.205 -12.662 1.00 0.00 C ATOM 153 CE LYS A 8 16.332 3.701 -12.123 1.00 0.00 C ATOM 154 NZ LYS A 8 17.356 2.620 -12.095 1.00 0.00 N ATOM 0 H LYS A 8 12.894 4.365 -14.327 1.00 0.00 H new ATOM 0 HA LYS A 8 13.738 2.993 -16.585 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.201 1.947 -13.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.189 1.144 -14.980 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.982 2.332 -14.358 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.151 3.835 -14.708 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.231 3.957 -12.483 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.699 2.307 -12.122 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.690 4.524 -12.741 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.193 4.095 -11.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.148 2.908 -11.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.930 1.748 -11.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.706 2.449 -13.059 1.00 0.00 H new ATOM 168 N SER A 9 10.791 2.051 -15.501 1.00 0.00 N ATOM 169 CA SER A 9 9.612 1.261 -15.834 1.00 0.00 C ATOM 170 C SER A 9 8.782 1.950 -16.913 1.00 0.00 C ATOM 171 O SER A 9 8.207 1.295 -17.783 1.00 0.00 O ATOM 172 CB SER A 9 8.757 1.031 -14.586 1.00 0.00 C ATOM 173 OG SER A 9 8.456 -0.344 -14.420 1.00 0.00 O ATOM 0 H SER A 9 10.666 2.682 -14.709 1.00 0.00 H new ATOM 0 HA SER A 9 9.948 0.298 -16.219 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.285 1.400 -13.707 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.832 1.602 -14.665 1.00 0.00 H new ATOM 0 HG SER A 9 7.910 -0.465 -13.615 1.00 0.00 H new ATOM 179 N PHE A 10 8.725 3.276 -16.850 1.00 0.00 N ATOM 180 CA PHE A 10 7.966 4.056 -17.820 1.00 0.00 C ATOM 181 C PHE A 10 8.495 3.829 -19.233 1.00 0.00 C ATOM 182 O PHE A 10 7.730 3.806 -20.199 1.00 0.00 O ATOM 183 CB PHE A 10 8.029 5.544 -17.472 1.00 0.00 C ATOM 184 CG PHE A 10 7.036 5.957 -16.423 1.00 0.00 C ATOM 185 CD1 PHE A 10 7.447 6.218 -15.126 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.692 6.085 -16.735 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.536 6.598 -14.159 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.777 6.465 -15.772 1.00 0.00 C ATOM 189 CZ PHE A 10 5.199 6.721 -14.482 1.00 0.00 C ATOM 0 H PHE A 10 9.196 3.833 -16.137 1.00 0.00 H new ATOM 0 HA PHE A 10 6.928 3.726 -17.782 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.034 5.786 -17.125 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.855 6.128 -18.376 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.491 6.123 -14.868 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.356 5.886 -17.742 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.869 6.799 -13.152 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.732 6.562 -16.028 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.485 7.017 -13.728 1.00 0.00 H new ATOM 199 N LEU A 11 9.808 3.664 -19.348 1.00 0.00 N ATOM 200 CA LEU A 11 10.441 3.440 -20.643 1.00 0.00 C ATOM 201 C LEU A 11 10.593 1.948 -20.924 1.00 0.00 C ATOM 202 O LEU A 11 10.791 1.151 -20.008 1.00 0.00 O ATOM 203 CB LEU A 11 11.810 4.121 -20.687 1.00 0.00 C ATOM 204 CG LEU A 11 12.871 3.438 -21.551 1.00 0.00 C ATOM 205 CD1 LEU A 11 12.410 3.354 -22.997 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.196 4.181 -21.454 1.00 0.00 C ATOM 0 H LEU A 11 10.455 3.681 -18.560 1.00 0.00 H new ATOM 0 HA LEU A 11 9.802 3.872 -21.413 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.675 5.140 -21.050 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.191 4.193 -19.668 1.00 0.00 H new ATOM 0 HG LEU A 11 13.017 2.424 -21.179 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.178 2.865 -23.596 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.486 2.778 -23.051 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.235 4.359 -23.382 1.00 0.00 H new ATOM 0 HD21 LEU A 11 14.940 3.681 -22.075 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.064 5.206 -21.800 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.534 4.188 -20.418 1.00 0.00 H new TER 218 LEU A 11