USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 16.568 -3.858 5.385 1.00 25.00 N ATOM 30 CA LEU A 3 17.054 -4.118 4.029 1.00 25.00 C ATOM 31 C LEU A 3 17.480 -5.577 3.858 1.00 25.00 C ATOM 32 O LEU A 3 17.252 -6.175 2.806 1.00 25.00 O ATOM 33 CB LEU A 3 18.216 -3.178 3.693 1.00 25.00 C ATOM 34 CG LEU A 3 18.664 -3.171 2.222 1.00 25.00 C ATOM 35 CD1 LEU A 3 17.576 -2.614 1.296 1.00 25.00 C ATOM 36 CD2 LEU A 3 19.924 -2.339 2.088 1.00 25.00 C ATOM 0 HA LEU A 3 16.234 -3.929 3.336 1.00 25.00 H new ATOM 0 HB2 LEU A 3 17.931 -2.164 3.972 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.070 -3.450 4.313 1.00 25.00 H new ATOM 0 HG LEU A 3 18.857 -4.201 1.922 1.00 25.00 H new ATOM 0 HD11 LEU A 3 17.933 -2.627 0.266 1.00 25.00 H new ATOM 0 HD12 LEU A 3 16.680 -3.229 1.377 1.00 25.00 H new ATOM 0 HD13 LEU A 3 17.341 -1.590 1.586 1.00 25.00 H new ATOM 0 HD21 LEU A 3 20.246 -2.331 1.047 1.00 25.00 H new ATOM 0 HD22 LEU A 3 19.722 -1.318 2.413 1.00 25.00 H new ATOM 0 HD23 LEU A 3 20.711 -2.769 2.708 1.00 25.00 H new ATOM 48 N LYS A 4 18.024 -6.182 4.907 1.00 25.00 N ATOM 49 CA LYS A 4 18.367 -7.607 4.854 1.00 25.00 C ATOM 50 C LYS A 4 17.135 -8.478 4.612 1.00 25.00 C ATOM 51 O LYS A 4 17.220 -9.463 3.896 1.00 25.00 O ATOM 52 CB LYS A 4 19.100 -8.055 6.130 1.00 25.00 C ATOM 53 CG LYS A 4 18.317 -7.855 7.446 1.00 25.00 C ATOM 54 CD LYS A 4 19.083 -8.392 8.659 1.00 25.00 C ATOM 55 CE LYS A 4 20.353 -7.593 8.949 1.00 25.00 C ATOM 56 NZ LYS A 4 21.073 -8.108 10.159 1.00 25.00 N ATOM 0 H LYS A 4 18.236 -5.722 5.792 1.00 25.00 H new ATOM 0 HA LYS A 4 19.041 -7.739 4.008 1.00 25.00 H new ATOM 0 HB2 LYS A 4 19.351 -9.111 6.033 1.00 25.00 H new ATOM 0 HB3 LYS A 4 20.041 -7.509 6.200 1.00 25.00 H new ATOM 0 HG2 LYS A 4 18.112 -6.794 7.588 1.00 25.00 H new ATOM 0 HG3 LYS A 4 17.353 -8.359 7.374 1.00 25.00 H new ATOM 0 HD2 LYS A 4 18.434 -8.367 9.535 1.00 25.00 H new ATOM 0 HD3 LYS A 4 19.346 -9.436 8.486 1.00 25.00 H new ATOM 0 HE2 LYS A 4 21.016 -7.639 8.085 1.00 25.00 H new ATOM 0 HE3 LYS A 4 20.096 -6.544 9.098 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 21.929 -7.540 10.322 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 20.450 -8.041 10.989 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 21.341 -9.101 10.007 1.00 25.00 H new ATOM 70 N PHE A 5 15.984 -8.100 5.154 1.00 25.00 N ATOM 71 CA PHE A 5 14.762 -8.881 4.950 1.00 25.00 C ATOM 72 C PHE A 5 14.229 -8.665 3.544 1.00 25.00 C ATOM 73 O PHE A 5 13.638 -9.562 2.955 1.00 25.00 O ATOM 74 CB PHE A 5 13.692 -8.501 5.969 1.00 25.00 C ATOM 75 CG PHE A 5 14.122 -8.691 7.393 1.00 25.00 C ATOM 76 CD1 PHE A 5 14.620 -9.934 7.838 1.00 25.00 C ATOM 77 CD2 PHE A 5 14.034 -7.627 8.306 1.00 25.00 C ATOM 78 CE1 PHE A 5 15.036 -10.107 9.181 1.00 25.00 C ATOM 79 CE2 PHE A 5 14.446 -7.787 9.648 1.00 25.00 C ATOM 80 CZ PHE A 5 14.948 -9.030 10.085 1.00 25.00 C ATOM 0 H PHE A 5 15.867 -7.268 5.732 1.00 25.00 H new ATOM 0 HA PHE A 5 15.010 -9.934 5.085 1.00 25.00 H new ATOM 0 HB2 PHE A 5 13.414 -7.458 5.819 1.00 25.00 H new ATOM 0 HB3 PHE A 5 12.799 -9.099 5.785 1.00 25.00 H new ATOM 0 HD1 PHE A 5 14.685 -10.762 7.148 1.00 25.00 H new ATOM 0 HD2 PHE A 5 13.646 -6.674 7.978 1.00 25.00 H new ATOM 0 HE1 PHE A 5 15.419 -11.061 9.511 1.00 25.00 H new ATOM 0 HE2 PHE A 5 14.377 -6.959 10.338 1.00 25.00 H new ATOM 0 HZ PHE A 5 15.264 -9.156 11.110 1.00 25.00 H new ATOM 90 N ILE A 6 14.473 -7.491 2.984 1.00 25.00 N ATOM 91 CA ILE A 6 14.089 -7.223 1.596 1.00 25.00 C ATOM 92 C ILE A 6 14.927 -8.116 0.693 1.00 25.00 C ATOM 93 O ILE A 6 14.381 -8.786 -0.181 1.00 25.00 O ATOM 94 CB ILE A 6 14.253 -5.724 1.232 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.281 -4.876 2.075 1.00 25.00 C ATOM 96 CG2 ILE A 6 14.007 -5.468 -0.284 1.00 25.00 C ATOM 97 CD1 ILE A 6 13.485 -3.357 1.969 1.00 25.00 C ATOM 0 H ILE A 6 14.930 -6.712 3.458 1.00 25.00 H new ATOM 0 HA ILE A 6 13.032 -7.449 1.459 1.00 25.00 H new ATOM 0 HB ILE A 6 15.281 -5.435 1.453 1.00 25.00 H new ATOM 0 HG12 ILE A 6 12.261 -5.112 1.773 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.380 -5.169 3.120 1.00 25.00 H new ATOM 0 HG21 ILE A 6 14.131 -4.407 -0.499 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.723 -6.043 -0.871 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.994 -5.775 -0.545 1.00 25.00 H new ATOM 0 HD11 ILE A 6 12.755 -2.847 2.597 1.00 25.00 H new ATOM 0 HD12 ILE A 6 14.491 -3.101 2.301 1.00 25.00 H new ATOM 0 HD13 ILE A 6 13.354 -3.044 0.933 1.00 25.00 H new ATOM 109 N LYS A 7 16.225 -8.203 0.946 1.00 25.00 N ATOM 110 CA LYS A 7 17.095 -9.087 0.192 1.00 25.00 C ATOM 111 C LYS A 7 16.674 -10.546 0.344 1.00 25.00 C ATOM 112 O LYS A 7 16.684 -11.311 -0.617 1.00 25.00 O ATOM 113 CB LYS A 7 18.527 -8.898 0.679 1.00 25.00 C ATOM 114 CG LYS A 7 19.524 -9.337 -0.342 1.00 25.00 C ATOM 115 CD LYS A 7 20.968 -9.193 0.122 1.00 25.00 C ATOM 116 CE LYS A 7 21.329 -10.226 1.188 1.00 25.00 C ATOM 117 NZ LYS A 7 22.766 -10.131 1.580 1.00 25.00 N ATOM 0 H LYS A 7 16.699 -7.667 1.673 1.00 25.00 H new ATOM 0 HA LYS A 7 17.023 -8.836 -0.866 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.693 -7.848 0.921 1.00 25.00 H new ATOM 0 HB3 LYS A 7 18.676 -9.464 1.599 1.00 25.00 H new ATOM 0 HG2 LYS A 7 19.335 -10.379 -0.599 1.00 25.00 H new ATOM 0 HG3 LYS A 7 19.382 -8.754 -1.252 1.00 25.00 H new ATOM 0 HD2 LYS A 7 21.636 -9.303 -0.732 1.00 25.00 H new ATOM 0 HD3 LYS A 7 21.123 -8.190 0.521 1.00 25.00 H new ATOM 0 HE2 LYS A 7 20.701 -10.078 2.067 1.00 25.00 H new ATOM 0 HE3 LYS A 7 21.119 -11.227 0.811 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 22.976 -10.846 2.305 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 23.365 -10.297 0.746 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 22.960 -9.183 1.962 1.00 25.00 H new ATOM 131 N TRP A 8 16.265 -10.911 1.547 1.00 25.00 N ATOM 132 CA TRP A 8 15.798 -12.264 1.849 1.00 25.00 C ATOM 133 C TRP A 8 14.500 -12.591 1.097 1.00 25.00 C ATOM 134 O TRP A 8 14.277 -13.740 0.716 1.00 25.00 O ATOM 135 CB TRP A 8 15.665 -12.388 3.378 1.00 25.00 C ATOM 136 CG TRP A 8 14.433 -13.055 3.921 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.158 -12.582 3.909 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.364 -14.308 4.628 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.298 -13.435 4.532 1.00 25.00 N ATOM 140 CE2 TRP A 8 13.001 -14.507 4.999 1.00 25.00 C ATOM 141 CE3 TRP A 8 15.315 -15.278 4.996 1.00 25.00 C ATOM 142 CZ2 TRP A 8 12.576 -15.635 5.724 1.00 25.00 C ATOM 143 CZ3 TRP A 8 14.889 -16.419 5.723 1.00 25.00 C ATOM 144 CH2 TRP A 8 13.520 -16.579 6.083 1.00 25.00 C ATOM 0 H TRP A 8 16.245 -10.280 2.348 1.00 25.00 H new ATOM 0 HA TRP A 8 16.517 -13.005 1.501 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.533 -12.935 3.747 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.717 -11.385 3.801 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.863 -11.645 3.460 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.293 -13.295 4.633 1.00 25.00 H new ATOM 0 HE3 TRP A 8 16.354 -15.155 4.729 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 11.538 -15.761 5.994 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 15.609 -17.173 6.006 1.00 25.00 H new ATOM 0 HH2 TRP A 8 13.215 -17.450 6.644 1.00 25.00 H new ATOM 155 N LEU A 9 13.682 -11.581 0.814 1.00 25.00 N ATOM 156 CA LEU A 9 12.471 -11.778 0.019 1.00 25.00 C ATOM 157 C LEU A 9 12.781 -11.856 -1.473 1.00 25.00 C ATOM 158 O LEU A 9 12.162 -12.617 -2.207 1.00 25.00 O ATOM 159 CB LEU A 9 11.501 -10.620 0.254 1.00 25.00 C ATOM 160 CG LEU A 9 10.096 -10.992 0.733 1.00 25.00 C ATOM 161 CD1 LEU A 9 10.126 -11.667 2.101 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.258 -9.721 0.804 1.00 25.00 C ATOM 0 H LEU A 9 13.834 -10.620 1.122 1.00 25.00 H new ATOM 0 HA LEU A 9 12.026 -12.722 0.334 1.00 25.00 H new ATOM 0 HB2 LEU A 9 11.945 -9.947 0.988 1.00 25.00 H new ATOM 0 HB3 LEU A 9 11.407 -10.060 -0.676 1.00 25.00 H new ATOM 0 HG LEU A 9 9.662 -11.702 0.028 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.110 -11.916 2.406 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.721 -12.578 2.044 1.00 25.00 H new ATOM 0 HD13 LEU A 9 10.569 -10.990 2.831 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.252 -9.967 1.144 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.716 -9.022 1.503 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.205 -9.264 -0.184 1.00 25.00 H new ATOM 174 N LEU A 10 13.734 -11.048 -1.912 1.00 25.00 N ATOM 175 CA LEU A 10 14.133 -11.003 -3.324 1.00 25.00 C ATOM 176 C LEU A 10 14.776 -12.317 -3.760 1.00 25.00 C ATOM 177 O LEU A 10 14.533 -12.829 -4.847 1.00 25.00 O ATOM 178 CB LEU A 10 15.129 -9.859 -3.554 1.00 25.00 C ATOM 179 CG LEU A 10 14.582 -8.427 -3.452 1.00 25.00 C ATOM 180 CD1 LEU A 10 15.739 -7.446 -3.351 1.00 25.00 C ATOM 181 CD2 LEU A 10 13.719 -8.065 -4.637 1.00 25.00 C ATOM 0 H LEU A 10 14.253 -10.407 -1.311 1.00 25.00 H new ATOM 0 HA LEU A 10 13.233 -10.839 -3.917 1.00 25.00 H new ATOM 0 HB2 LEU A 10 15.939 -9.965 -2.832 1.00 25.00 H new ATOM 0 HB3 LEU A 10 15.567 -9.985 -4.544 1.00 25.00 H new ATOM 0 HG LEU A 10 13.961 -8.373 -2.558 1.00 25.00 H new ATOM 0 HD11 LEU A 10 15.350 -6.430 -3.279 1.00 25.00 H new ATOM 0 HD12 LEU A 10 16.331 -7.672 -2.464 1.00 25.00 H new ATOM 0 HD13 LEU A 10 16.367 -7.532 -4.238 1.00 25.00 H new ATOM 0 HD21 LEU A 10 13.354 -7.044 -4.523 1.00 25.00 H new ATOM 0 HD22 LEU A 10 14.307 -8.140 -5.552 1.00 25.00 H new ATOM 0 HD23 LEU A 10 12.872 -8.749 -4.693 1.00 25.00 H new