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 16.602 -3.803 5.344 1.00 25.00 N ATOM 30 CA LEU A 3 17.186 -4.167 4.057 1.00 25.00 C ATOM 31 C LEU A 3 17.524 -5.648 3.908 1.00 25.00 C ATOM 32 O LEU A 3 17.278 -6.231 2.855 1.00 25.00 O ATOM 33 CB LEU A 3 18.451 -3.333 3.834 1.00 25.00 C ATOM 34 CG LEU A 3 19.168 -3.495 2.484 1.00 25.00 C ATOM 35 CD1 LEU A 3 18.275 -3.089 1.313 1.00 25.00 C ATOM 36 CD2 LEU A 3 20.437 -2.649 2.490 1.00 25.00 C ATOM 0 HA LEU A 3 16.424 -3.960 3.305 1.00 25.00 H new ATOM 0 HB2 LEU A 3 18.188 -2.282 3.954 1.00 25.00 H new ATOM 0 HB3 LEU A 3 19.160 -3.576 4.625 1.00 25.00 H new ATOM 0 HG LEU A 3 19.417 -4.548 2.353 1.00 25.00 H new ATOM 0 HD11 LEU A 3 18.820 -3.219 0.378 1.00 25.00 H new ATOM 0 HD12 LEU A 3 17.382 -3.714 1.302 1.00 25.00 H new ATOM 0 HD13 LEU A 3 17.985 -2.044 1.422 1.00 25.00 H new ATOM 0 HD21 LEU A 3 20.952 -2.758 1.535 1.00 25.00 H new ATOM 0 HD22 LEU A 3 20.176 -1.602 2.643 1.00 25.00 H new ATOM 0 HD23 LEU A 3 21.092 -2.981 3.296 1.00 25.00 H new ATOM 48 N LYS A 4 18.053 -6.283 4.944 1.00 25.00 N ATOM 49 CA LYS A 4 18.389 -7.707 4.827 1.00 25.00 C ATOM 50 C LYS A 4 17.143 -8.573 4.692 1.00 25.00 C ATOM 51 O LYS A 4 17.200 -9.625 4.059 1.00 25.00 O ATOM 52 CB LYS A 4 19.236 -8.182 6.007 1.00 25.00 C ATOM 53 CG LYS A 4 20.659 -7.613 5.994 1.00 25.00 C ATOM 54 CD LYS A 4 21.565 -8.306 7.014 1.00 25.00 C ATOM 55 CE LYS A 4 21.126 -8.045 8.454 1.00 25.00 C ATOM 56 NZ LYS A 4 22.084 -8.658 9.426 1.00 25.00 N ATOM 0 H LYS A 4 18.256 -5.859 5.849 1.00 25.00 H new ATOM 0 HA LYS A 4 18.977 -7.816 3.916 1.00 25.00 H new ATOM 0 HB2 LYS A 4 18.745 -7.896 6.937 1.00 25.00 H new ATOM 0 HB3 LYS A 4 19.286 -9.271 5.995 1.00 25.00 H new ATOM 0 HG2 LYS A 4 21.085 -7.725 4.997 1.00 25.00 H new ATOM 0 HG3 LYS A 4 20.624 -6.545 6.208 1.00 25.00 H new ATOM 0 HD2 LYS A 4 21.565 -9.380 6.826 1.00 25.00 H new ATOM 0 HD3 LYS A 4 22.590 -7.959 6.881 1.00 25.00 H new ATOM 0 HE2 LYS A 4 21.062 -6.971 8.629 1.00 25.00 H new ATOM 0 HE3 LYS A 4 20.128 -8.454 8.614 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 21.764 -8.467 10.397 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 22.126 -9.686 9.271 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 23.030 -8.248 9.287 1.00 25.00 H new ATOM 70 N PHE A 5 16.007 -8.131 5.215 1.00 25.00 N ATOM 71 CA PHE A 5 14.769 -8.886 5.022 1.00 25.00 C ATOM 72 C PHE A 5 14.299 -8.715 3.582 1.00 25.00 C ATOM 73 O PHE A 5 13.860 -9.664 2.955 1.00 25.00 O ATOM 74 CB PHE A 5 13.672 -8.425 5.986 1.00 25.00 C ATOM 75 CG PHE A 5 12.380 -9.211 5.868 1.00 25.00 C ATOM 76 CD1 PHE A 5 12.386 -10.611 5.672 1.00 25.00 C ATOM 77 CD2 PHE A 5 11.144 -8.549 5.966 1.00 25.00 C ATOM 78 CE1 PHE A 5 11.172 -11.335 5.576 1.00 25.00 C ATOM 79 CE2 PHE A 5 9.925 -9.270 5.883 1.00 25.00 C ATOM 80 CZ PHE A 5 9.944 -10.662 5.688 1.00 25.00 C ATOM 0 H PHE A 5 15.913 -7.276 5.763 1.00 25.00 H new ATOM 0 HA PHE A 5 14.971 -9.937 5.229 1.00 25.00 H new ATOM 0 HB2 PHE A 5 14.043 -8.505 7.008 1.00 25.00 H new ATOM 0 HB3 PHE A 5 13.462 -7.371 5.805 1.00 25.00 H new ATOM 0 HD1 PHE A 5 13.327 -11.135 5.595 1.00 25.00 H new ATOM 0 HD2 PHE A 5 11.122 -7.478 6.106 1.00 25.00 H new ATOM 0 HE1 PHE A 5 11.191 -12.403 5.417 1.00 25.00 H new ATOM 0 HE2 PHE A 5 8.983 -8.750 5.970 1.00 25.00 H new ATOM 0 HZ PHE A 5 9.017 -11.213 5.624 1.00 25.00 H new ATOM 90 N ILE A 6 14.450 -7.521 3.033 1.00 25.00 N ATOM 91 CA ILE A 6 14.070 -7.279 1.640 1.00 25.00 C ATOM 92 C ILE A 6 14.942 -8.121 0.709 1.00 25.00 C ATOM 93 O ILE A 6 14.444 -8.720 -0.250 1.00 25.00 O ATOM 94 CB ILE A 6 14.177 -5.781 1.273 1.00 25.00 C ATOM 95 CG1 ILE A 6 13.329 -4.904 2.224 1.00 25.00 C ATOM 96 CG2 ILE A 6 13.768 -5.529 -0.193 1.00 25.00 C ATOM 97 CD1 ILE A 6 11.827 -5.275 2.330 1.00 25.00 C ATOM 0 H ILE A 6 14.828 -6.708 3.520 1.00 25.00 H new ATOM 0 HA ILE A 6 13.027 -7.572 1.518 1.00 25.00 H new ATOM 0 HB ILE A 6 15.223 -5.498 1.389 1.00 25.00 H new ATOM 0 HG12 ILE A 6 13.767 -4.955 3.221 1.00 25.00 H new ATOM 0 HG13 ILE A 6 13.405 -3.868 1.895 1.00 25.00 H new ATOM 0 HG21 ILE A 6 13.855 -4.466 -0.417 1.00 25.00 H new ATOM 0 HG22 ILE A 6 14.423 -6.094 -0.856 1.00 25.00 H new ATOM 0 HG23 ILE A 6 12.737 -5.848 -0.343 1.00 25.00 H new ATOM 0 HD11 ILE A 6 11.332 -4.595 3.023 1.00 25.00 H new ATOM 0 HD12 ILE A 6 11.362 -5.194 1.348 1.00 25.00 H new ATOM 0 HD13 ILE A 6 11.730 -6.298 2.694 1.00 25.00 H new ATOM 109 N LYS A 7 16.226 -8.226 1.025 1.00 25.00 N ATOM 110 CA LYS A 7 17.140 -9.066 0.247 1.00 25.00 C ATOM 111 C LYS A 7 16.820 -10.548 0.404 1.00 25.00 C ATOM 112 O LYS A 7 17.011 -11.318 -0.525 1.00 25.00 O ATOM 113 CB LYS A 7 18.594 -8.794 0.635 1.00 25.00 C ATOM 114 CG LYS A 7 19.078 -7.432 0.156 1.00 25.00 C ATOM 115 CD LYS A 7 20.558 -7.237 0.417 1.00 25.00 C ATOM 116 CE LYS A 7 21.000 -5.874 -0.094 1.00 25.00 C ATOM 117 NZ LYS A 7 22.479 -5.687 0.001 1.00 25.00 N ATOM 0 H LYS A 7 16.661 -7.744 1.811 1.00 25.00 H new ATOM 0 HA LYS A 7 17.002 -8.805 -0.802 1.00 25.00 H new ATOM 0 HB2 LYS A 7 18.695 -8.852 1.719 1.00 25.00 H new ATOM 0 HB3 LYS A 7 19.231 -9.572 0.214 1.00 25.00 H new ATOM 0 HG2 LYS A 7 18.881 -7.331 -0.911 1.00 25.00 H new ATOM 0 HG3 LYS A 7 18.514 -6.648 0.660 1.00 25.00 H new ATOM 0 HD2 LYS A 7 20.761 -7.318 1.485 1.00 25.00 H new ATOM 0 HD3 LYS A 7 21.130 -8.023 -0.077 1.00 25.00 H new ATOM 0 HE2 LYS A 7 20.687 -5.758 -1.132 1.00 25.00 H new ATOM 0 HE3 LYS A 7 20.499 -5.093 0.479 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 22.734 -4.745 -0.358 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 22.776 -5.771 0.994 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 22.958 -6.415 -0.567 1.00 25.00 H new ATOM 131 N TRP A 8 16.295 -10.942 1.556 1.00 25.00 N ATOM 132 CA TRP A 8 15.852 -12.320 1.758 1.00 25.00 C ATOM 133 C TRP A 8 14.631 -12.597 0.885 1.00 25.00 C ATOM 134 O TRP A 8 14.483 -13.695 0.331 1.00 25.00 O ATOM 135 CB TRP A 8 15.499 -12.572 3.237 1.00 25.00 C ATOM 136 CG TRP A 8 14.430 -13.626 3.408 1.00 25.00 C ATOM 137 CD1 TRP A 8 13.084 -13.433 3.488 1.00 25.00 C ATOM 138 CD2 TRP A 8 14.613 -15.053 3.486 1.00 25.00 C ATOM 139 NE1 TRP A 8 12.411 -14.612 3.596 1.00 25.00 N ATOM 140 CE2 TRP A 8 13.313 -15.639 3.596 1.00 25.00 C ATOM 141 CE3 TRP A 8 15.737 -15.902 3.455 1.00 25.00 C ATOM 142 CZ2 TRP A 8 13.117 -17.032 3.672 1.00 25.00 C ATOM 143 CZ3 TRP A 8 15.543 -17.307 3.531 1.00 25.00 C ATOM 144 CH2 TRP A 8 14.231 -17.854 3.639 1.00 25.00 C ATOM 0 H TRP A 8 16.165 -10.332 2.363 1.00 25.00 H new ATOM 0 HA TRP A 8 16.665 -12.990 1.479 1.00 25.00 H new ATOM 0 HB2 TRP A 8 16.397 -12.880 3.774 1.00 25.00 H new ATOM 0 HB3 TRP A 8 15.161 -11.640 3.690 1.00 25.00 H new ATOM 0 HD1 TRP A 8 12.609 -12.463 3.468 1.00 25.00 H new ATOM 0 HE1 TRP A 8 11.398 -14.712 3.666 1.00 25.00 H new ATOM 0 HE3 TRP A 8 16.732 -15.490 3.375 1.00 25.00 H new ATOM 0 HZ2 TRP A 8 12.124 -17.448 3.754 1.00 25.00 H new ATOM 0 HZ3 TRP A 8 16.397 -17.967 3.507 1.00 25.00 H new ATOM 0 HH2 TRP A 8 14.104 -18.925 3.696 1.00 25.00 H new ATOM 155 N LEU A 9 13.742 -11.617 0.785 1.00 25.00 N ATOM 156 CA LEU A 9 12.497 -11.793 0.050 1.00 25.00 C ATOM 157 C LEU A 9 12.716 -11.887 -1.452 1.00 25.00 C ATOM 158 O LEU A 9 12.101 -12.721 -2.120 1.00 25.00 O ATOM 159 CB LEU A 9 11.542 -10.639 0.365 1.00 25.00 C ATOM 160 CG LEU A 9 10.903 -10.652 1.764 1.00 25.00 C ATOM 161 CD1 LEU A 9 10.228 -9.316 2.024 1.00 25.00 C ATOM 162 CD2 LEU A 9 9.887 -11.780 1.909 1.00 25.00 C ATOM 0 H LEU A 9 13.860 -10.694 1.203 1.00 25.00 H new ATOM 0 HA LEU A 9 12.061 -12.739 0.372 1.00 25.00 H new ATOM 0 HB2 LEU A 9 12.085 -9.702 0.245 1.00 25.00 H new ATOM 0 HB3 LEU A 9 10.743 -10.642 -0.377 1.00 25.00 H new ATOM 0 HG LEU A 9 11.693 -10.820 2.496 1.00 25.00 H new ATOM 0 HD11 LEU A 9 9.775 -9.324 3.015 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.968 -8.518 1.970 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.456 -9.146 1.273 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.457 -11.756 2.911 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.095 -11.653 1.171 1.00 25.00 H new ATOM 0 HD23 LEU A 9 10.382 -12.738 1.749 1.00 25.00 H new ATOM 174 N LEU A 10 13.580 -11.042 -1.983 1.00 25.00 N ATOM 175 CA LEU A 10 13.844 -11.028 -3.426 1.00 25.00 C ATOM 176 C LEU A 10 14.763 -12.183 -3.836 1.00 25.00 C ATOM 177 O LEU A 10 15.493 -12.758 -3.035 1.00 25.00 O ATOM 178 CB LEU A 10 14.425 -9.671 -3.869 1.00 25.00 C ATOM 179 CG LEU A 10 15.865 -9.293 -3.469 1.00 25.00 C ATOM 180 CD1 LEU A 10 16.878 -9.687 -4.546 1.00 25.00 C ATOM 181 CD2 LEU A 10 15.956 -7.783 -3.242 1.00 25.00 C ATOM 0 H LEU A 10 14.113 -10.356 -1.448 1.00 25.00 H new ATOM 0 HA LEU A 10 12.892 -11.168 -3.938 1.00 25.00 H new ATOM 0 HB2 LEU A 10 14.367 -9.631 -4.957 1.00 25.00 H new ATOM 0 HB3 LEU A 10 13.765 -8.893 -3.486 1.00 25.00 H new ATOM 0 HG LEU A 10 16.103 -9.836 -2.555 1.00 25.00 H new ATOM 0 HD11 LEU A 10 17.880 -9.403 -4.224 1.00 25.00 H new ATOM 0 HD12 LEU A 10 16.840 -10.765 -4.705 1.00 25.00 H new ATOM 0 HD13 LEU A 10 16.637 -9.174 -5.477 1.00 25.00 H new ATOM 0 HD21 LEU A 10 16.975 -7.518 -2.959 1.00 25.00 H new ATOM 0 HD22 LEU A 10 15.687 -7.260 -4.160 1.00 25.00 H new ATOM 0 HD23 LEU A 10 15.271 -7.493 -2.445 1.00 25.00 H new