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+ -109:sc= 0.102 (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+ 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 2.496 -1.245 -0.072 1.00 0.00 N ATOM 2 CA LYS A 1 2.474 -0.816 -1.465 1.00 0.00 C ATOM 3 C LYS A 1 2.932 0.633 -1.596 1.00 0.00 C ATOM 4 O LYS A 1 3.024 1.357 -0.604 1.00 0.00 O ATOM 5 CB LYS A 1 1.067 -0.971 -2.046 1.00 0.00 C ATOM 6 CG LYS A 1 0.710 -2.404 -2.401 1.00 0.00 C ATOM 7 CD LYS A 1 -0.374 -2.462 -3.464 1.00 0.00 C ATOM 8 CE LYS A 1 -1.637 -3.127 -2.937 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.574 -2.139 -2.335 1.00 0.00 N ATOM 0 H1 LYS A 1 3.273 -1.922 0.071 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.639 -0.419 0.543 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.592 -1.701 0.165 1.00 0.00 H new ATOM 0 HA LYS A 1 3.163 -1.449 -2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.342 -0.593 -1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.982 -0.352 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.599 -2.924 -2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.372 -2.928 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.607 -1.453 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.006 -3.012 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.137 -3.653 -3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.369 -3.875 -2.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.422 -2.631 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.106 -1.655 -1.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.850 -1.440 -3.054 1.00 0.00 H new ATOM 23 N PHE A 2 3.218 1.050 -2.825 1.00 0.00 N ATOM 24 CA PHE A 2 3.666 2.413 -3.085 1.00 0.00 C ATOM 25 C PHE A 2 3.151 2.907 -4.433 1.00 0.00 C ATOM 26 O PHE A 2 2.844 2.114 -5.323 1.00 0.00 O ATOM 27 CB PHE A 2 5.194 2.485 -3.053 1.00 0.00 C ATOM 28 CG PHE A 2 5.788 2.041 -1.746 1.00 0.00 C ATOM 29 CD1 PHE A 2 5.822 2.900 -0.659 1.00 0.00 C ATOM 30 CD2 PHE A 2 6.312 0.767 -1.605 1.00 0.00 C ATOM 31 CE1 PHE A 2 6.367 2.495 0.545 1.00 0.00 C ATOM 32 CE2 PHE A 2 6.858 0.356 -0.404 1.00 0.00 C ATOM 33 CZ PHE A 2 6.887 1.222 0.672 1.00 0.00 C ATOM 0 H PHE A 2 3.147 0.463 -3.657 1.00 0.00 H new ATOM 0 HA PHE A 2 3.262 3.057 -2.304 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.596 1.865 -3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.506 3.510 -3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.418 3.897 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.294 0.087 -2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.386 3.173 1.385 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.262 -0.641 -0.307 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.316 0.904 1.611 1.00 0.00 H new ATOM 43 N LYS A 3 3.057 4.225 -4.577 1.00 0.00 N ATOM 44 CA LYS A 3 2.579 4.828 -5.816 1.00 0.00 C ATOM 45 C LYS A 3 3.593 5.830 -6.359 1.00 0.00 C ATOM 46 O LYS A 3 3.223 6.865 -6.913 1.00 0.00 O ATOM 47 CB LYS A 3 1.235 5.521 -5.584 1.00 0.00 C ATOM 48 CG LYS A 3 1.254 6.518 -4.439 1.00 0.00 C ATOM 49 CD LYS A 3 1.136 7.947 -4.941 1.00 0.00 C ATOM 50 CE LYS A 3 2.015 8.894 -4.138 1.00 0.00 C ATOM 51 NZ LYS A 3 1.227 9.666 -3.137 1.00 0.00 N ATOM 0 H LYS A 3 3.306 4.896 -3.850 1.00 0.00 H new ATOM 0 HA LYS A 3 2.449 4.034 -6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.939 6.036 -6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.476 4.765 -5.384 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.433 6.303 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.179 6.406 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.420 7.989 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.097 8.271 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.792 8.324 -3.628 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.519 9.584 -4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.861 10.300 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.502 10.229 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.767 9.008 -2.476 1.00 0.00 H new ATOM 65 N LYS A 4 4.874 5.515 -6.199 1.00 0.00 N ATOM 66 CA LYS A 4 5.942 6.385 -6.676 1.00 0.00 C ATOM 67 C LYS A 4 6.009 6.380 -8.200 1.00 0.00 C ATOM 68 O LYS A 4 5.166 5.779 -8.866 1.00 0.00 O ATOM 69 CB LYS A 4 7.286 5.943 -6.094 1.00 0.00 C ATOM 70 CG LYS A 4 7.787 4.622 -6.654 1.00 0.00 C ATOM 71 CD LYS A 4 8.628 3.869 -5.637 1.00 0.00 C ATOM 72 CE LYS A 4 9.547 2.862 -6.312 1.00 0.00 C ATOM 73 NZ LYS A 4 8.822 1.619 -6.696 1.00 0.00 N ATOM 0 H LYS A 4 5.198 4.662 -5.742 1.00 0.00 H new ATOM 0 HA LYS A 4 5.725 7.400 -6.343 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.029 6.716 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.193 5.857 -5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.938 4.007 -6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.378 4.807 -7.551 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.223 4.577 -5.060 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.975 3.353 -4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.990 3.313 -7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.367 2.611 -5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.483 0.959 -7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.421 1.174 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.055 1.855 -7.358 1.00 0.00 H new ATOM 87 N VAL A 5 7.018 7.051 -8.746 1.00 0.00 N ATOM 88 CA VAL A 5 7.197 7.121 -10.191 1.00 0.00 C ATOM 89 C VAL A 5 8.337 6.218 -10.648 1.00 0.00 C ATOM 90 O VAL A 5 9.365 6.114 -9.979 1.00 0.00 O ATOM 91 CB VAL A 5 7.481 8.563 -10.652 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.694 8.610 -12.158 1.00 0.00 C ATOM 93 CG2 VAL A 5 6.348 9.488 -10.236 1.00 0.00 C ATOM 0 H VAL A 5 7.724 7.554 -8.209 1.00 0.00 H new ATOM 0 HA VAL A 5 6.265 6.780 -10.643 1.00 0.00 H new ATOM 0 HB VAL A 5 8.396 8.907 -10.169 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.893 9.637 -12.465 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.542 7.980 -12.425 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.799 8.247 -12.664 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.565 10.503 -10.570 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.416 9.149 -10.689 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.249 9.477 -9.151 1.00 0.00 H new ATOM 103 N ILE A 6 8.148 5.568 -11.791 1.00 0.00 N ATOM 104 CA ILE A 6 9.161 4.675 -12.339 1.00 0.00 C ATOM 105 C ILE A 6 9.384 4.941 -13.824 1.00 0.00 C ATOM 106 O ILE A 6 8.633 4.455 -14.671 1.00 0.00 O ATOM 107 CB ILE A 6 8.774 3.197 -12.145 1.00 0.00 C ATOM 108 CG1 ILE A 6 7.271 3.071 -11.889 1.00 0.00 C ATOM 109 CG2 ILE A 6 9.565 2.588 -10.998 1.00 0.00 C ATOM 110 CD1 ILE A 6 6.883 3.291 -10.444 1.00 0.00 C ATOM 0 H ILE A 6 7.302 5.643 -12.356 1.00 0.00 H new ATOM 0 HA ILE A 6 10.084 4.874 -11.795 1.00 0.00 H new ATOM 0 HB ILE A 6 9.016 2.651 -13.057 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.743 3.793 -12.512 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.940 2.080 -12.199 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.280 1.543 -10.874 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.631 2.650 -11.218 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.352 3.134 -10.079 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.803 3.186 -10.337 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.383 2.553 -9.817 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.183 4.292 -10.135 1.00 0.00 H new ATOM 122 N TRP A 7 10.419 5.713 -14.133 1.00 0.00 N ATOM 123 CA TRP A 7 10.742 6.041 -15.517 1.00 0.00 C ATOM 124 C TRP A 7 11.509 4.904 -16.182 1.00 0.00 C ATOM 125 O TRP A 7 11.330 4.631 -17.369 1.00 0.00 O ATOM 126 CB TRP A 7 11.562 7.331 -15.579 1.00 0.00 C ATOM 127 CG TRP A 7 12.109 7.622 -16.943 1.00 0.00 C ATOM 128 CD1 TRP A 7 13.394 7.961 -17.256 1.00 0.00 C ATOM 129 CD2 TRP A 7 11.385 7.602 -18.179 1.00 0.00 C ATOM 130 NE1 TRP A 7 13.513 8.152 -18.612 1.00 0.00 N ATOM 131 CE2 TRP A 7 12.295 7.938 -19.200 1.00 0.00 C ATOM 132 CE3 TRP A 7 10.058 7.331 -18.522 1.00 0.00 C ATOM 133 CZ2 TRP A 7 11.918 8.010 -20.538 1.00 0.00 C ATOM 134 CZ3 TRP A 7 9.685 7.404 -19.850 1.00 0.00 C ATOM 135 CH2 TRP A 7 10.612 7.740 -20.846 1.00 0.00 C ATOM 0 H TRP A 7 11.049 6.124 -13.444 1.00 0.00 H new ATOM 0 HA TRP A 7 9.807 6.187 -16.057 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.938 8.166 -15.260 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.388 7.262 -14.871 1.00 0.00 H new ATOM 0 HD1 TRP A 7 14.199 8.064 -16.543 1.00 0.00 H new ATOM 0 HE1 TRP A 7 14.370 8.411 -19.101 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.337 7.069 -17.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 12.631 8.270 -21.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.661 7.199 -20.126 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.290 7.787 -21.876 1.00 0.00 H new ATOM 146 N LYS A 8 12.364 4.242 -15.410 1.00 0.00 N ATOM 147 CA LYS A 8 13.158 3.132 -15.923 1.00 0.00 C ATOM 148 C LYS A 8 12.262 2.056 -16.528 1.00 0.00 C ATOM 149 O LYS A 8 12.619 1.424 -17.522 1.00 0.00 O ATOM 150 CB LYS A 8 14.012 2.529 -14.806 1.00 0.00 C ATOM 151 CG LYS A 8 14.953 3.528 -14.154 1.00 0.00 C ATOM 152 CD LYS A 8 14.753 3.583 -12.649 1.00 0.00 C ATOM 153 CE LYS A 8 15.483 4.766 -12.032 1.00 0.00 C ATOM 154 NZ LYS A 8 14.606 5.966 -11.931 1.00 0.00 N ATOM 0 H LYS A 8 12.525 4.455 -14.426 1.00 0.00 H new ATOM 0 HA LYS A 8 13.812 3.518 -16.705 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.355 2.110 -14.044 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.596 1.703 -15.212 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.985 3.255 -14.375 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.787 4.517 -14.580 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.689 3.654 -12.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.113 2.658 -12.199 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.842 4.494 -11.040 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.360 5.006 -12.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.139 6.751 -11.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.283 6.241 -12.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.782 5.745 -11.336 1.00 0.00 H new ATOM 168 N SER A 9 11.095 1.854 -15.924 1.00 0.00 N ATOM 169 CA SER A 9 10.149 0.853 -16.402 1.00 0.00 C ATOM 170 C SER A 9 9.309 1.404 -17.550 1.00 0.00 C ATOM 171 O SER A 9 8.972 0.683 -18.490 1.00 0.00 O ATOM 172 CB SER A 9 9.237 0.397 -15.262 1.00 0.00 C ATOM 173 OG SER A 9 8.027 1.134 -15.250 1.00 0.00 O ATOM 0 H SER A 9 10.782 2.371 -15.102 1.00 0.00 H new ATOM 0 HA SER A 9 10.717 -0.002 -16.768 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.018 -0.665 -15.370 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.751 0.521 -14.309 1.00 0.00 H new ATOM 0 HG SER A 9 7.461 0.822 -14.513 1.00 0.00 H new ATOM 179 N PHE A 10 8.975 2.688 -17.468 1.00 0.00 N ATOM 180 CA PHE A 10 8.174 3.337 -18.499 1.00 0.00 C ATOM 181 C PHE A 10 8.912 3.348 -19.835 1.00 0.00 C ATOM 182 O PHE A 10 8.300 3.216 -20.896 1.00 0.00 O ATOM 183 CB PHE A 10 7.830 4.768 -18.082 1.00 0.00 C ATOM 184 CG PHE A 10 6.547 4.876 -17.309 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.265 3.991 -16.280 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.621 5.861 -17.613 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.085 4.088 -15.567 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.439 5.962 -16.903 1.00 0.00 C ATOM 189 CZ PHE A 10 4.170 5.074 -15.880 1.00 0.00 C ATOM 0 H PHE A 10 9.247 3.299 -16.698 1.00 0.00 H new ATOM 0 HA PHE A 10 7.251 2.769 -18.618 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.644 5.167 -17.477 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.761 5.391 -18.974 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.976 3.216 -16.033 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.825 6.557 -18.413 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.879 3.394 -14.766 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.726 6.735 -17.148 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.246 5.150 -15.326 1.00 0.00 H new ATOM 199 N LEU A 11 10.229 3.507 -19.774 1.00 0.00 N ATOM 200 CA LEU A 11 11.052 3.535 -20.979 1.00 0.00 C ATOM 201 C LEU A 11 11.599 2.148 -21.298 1.00 0.00 C ATOM 202 O LEU A 11 11.138 1.147 -20.750 1.00 0.00 O ATOM 203 CB LEU A 11 12.206 4.524 -20.808 1.00 0.00 C ATOM 204 CG LEU A 11 13.501 4.179 -21.545 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.256 4.097 -23.044 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.581 5.205 -21.235 1.00 0.00 C ATOM 0 H LEU A 11 10.750 3.618 -18.904 1.00 0.00 H new ATOM 0 HA LEU A 11 10.425 3.857 -21.810 1.00 0.00 H new ATOM 0 HB2 LEU A 11 11.870 5.505 -21.145 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.429 4.611 -19.745 1.00 0.00 H new ATOM 0 HG LEU A 11 13.844 3.204 -21.199 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.188 3.851 -23.552 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.515 3.324 -23.250 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.888 5.057 -23.406 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.495 4.943 -21.768 1.00 0.00 H new ATOM 0 HD22 LEU A 11 14.246 6.193 -21.552 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.776 5.215 -20.163 1.00 0.00 H new TER 218 LEU A 11