USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 hydrogens (14 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 10 GLN : amide:sc= -18.6! C(o=-19!,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 126:sc= -1.01! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 20.724 -7.283 0.439 1.00 0.00 N ATOM 4 N GLN A 10 18.531 -4.740 -1.020 1.00 0.00 N ATOM 5 CA GLN A 10 19.421 -5.253 0.023 1.00 0.00 C ATOM 6 C GLN A 10 19.727 -6.732 -0.199 1.00 0.00 C ATOM 7 O GLN A 10 19.042 -7.404 -0.970 1.00 0.00 O ATOM 8 CB GLN A 10 18.820 -5.029 1.425 1.00 0.00 C ATOM 9 CG GLN A 10 17.373 -5.544 1.480 1.00 0.00 C ATOM 10 CD GLN A 10 17.296 -7.040 1.156 1.00 0.00 C ATOM 11 OE1 GLN A 10 17.915 -7.851 1.842 1.00 0.00 O ATOM 12 NE2 GLN A 10 16.556 -7.460 0.151 1.00 0.00 N ATOM 0 HA GLN A 10 20.357 -4.698 -0.037 1.00 0.00 H new ATOM 0 HB2 GLN A 10 19.424 -5.544 2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 10 18.844 -3.968 1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 10 16.959 -5.364 2.472 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.760 -4.986 0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.042 -6.789 -0.419 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.497 -8.457 -0.057 1.00 0.00 H new ATOM 21 N LYS A 11 16.907 -1.725 -2.227 1.00 0.00 N ATOM 22 CA LYS A 11 17.082 -3.168 -2.149 1.00 0.00 C ATOM 23 C LYS A 11 17.990 -3.523 -0.977 1.00 0.00 C ATOM 24 O LYS A 11 18.187 -2.715 -0.072 1.00 0.00 O ATOM 25 CB LYS A 11 17.685 -3.745 -3.432 1.00 0.00 C ATOM 26 CG LYS A 11 19.079 -3.167 -3.670 1.00 0.00 C ATOM 27 CD LYS A 11 19.652 -3.800 -4.927 1.00 0.00 C ATOM 28 CE LYS A 11 21.053 -3.262 -5.179 1.00 0.00 C ATOM 29 NZ LYS A 11 21.594 -3.928 -6.385 1.00 0.00 N ATOM 0 HA LYS A 11 16.092 -3.602 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.742 -4.831 -3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.040 -3.516 -4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.027 -2.084 -3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.725 -3.369 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.682 -4.884 -4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.010 -3.583 -5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 21.025 -2.182 -5.321 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.694 -3.454 -4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.553 -3.574 -6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.629 -4.956 -6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.981 -3.723 -7.199 1.00 0.00 H new ATOM 43 N PHE A 12 14.596 0.729 -3.279 1.00 0.00 N ATOM 44 CA PHE A 12 15.988 0.356 -3.056 1.00 0.00 C ATOM 45 C PHE A 12 16.130 -1.163 -3.143 1.00 0.00 C ATOM 46 O PHE A 12 15.502 -1.806 -3.984 1.00 0.00 O ATOM 47 CB PHE A 12 16.417 0.824 -1.660 1.00 0.00 C ATOM 48 CG PHE A 12 15.519 0.231 -0.563 1.00 0.00 C ATOM 49 CD1 PHE A 12 14.371 -0.553 -0.852 1.00 0.00 C ATOM 50 CD2 PHE A 12 15.825 0.509 0.777 1.00 0.00 C ATOM 51 CE1 PHE A 12 13.577 -1.034 0.173 1.00 0.00 C ATOM 52 CE2 PHE A 12 15.005 0.019 1.804 1.00 0.00 C ATOM 53 CZ PHE A 12 13.880 -0.753 1.495 1.00 0.00 C ATOM 0 HA PHE A 12 16.617 0.824 -3.813 1.00 0.00 H new ATOM 0 HB2 PHE A 12 17.452 0.533 -1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 12 16.379 1.912 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.117 -0.775 -1.878 1.00 0.00 H new ATOM 0 HD2 PHE A 12 16.695 1.102 1.019 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.711 -1.636 -0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.242 0.238 2.835 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.249 -1.129 2.286 1.00 0.00 H new ATOM 63 N ILE A 13 12.328 2.568 -4.549 1.00 0.00 N ATOM 64 CA ILE A 13 12.565 1.124 -4.497 1.00 0.00 C ATOM 65 C ILE A 13 14.056 0.789 -4.483 1.00 0.00 C ATOM 66 O ILE A 13 14.674 0.539 -5.517 1.00 0.00 O ATOM 67 CB ILE A 13 11.871 0.433 -5.690 1.00 0.00 C ATOM 68 CG1 ILE A 13 12.095 -1.092 -5.623 1.00 0.00 C ATOM 69 CG2 ILE A 13 12.424 0.966 -7.035 1.00 0.00 C ATOM 70 CD1 ILE A 13 11.520 -1.668 -4.320 1.00 0.00 C ATOM 0 HA ILE A 13 12.140 0.752 -3.565 1.00 0.00 H new ATOM 0 HB ILE A 13 10.805 0.653 -5.632 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.621 -1.572 -6.479 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.161 -1.311 -5.684 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.919 0.464 -7.860 1.00 0.00 H new ATOM 0 HG22 ILE A 13 12.248 2.040 -7.101 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.495 0.770 -7.091 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.688 -2.745 -4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.013 -1.202 -3.467 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.450 -1.467 -4.274 1.00 0.00 H new ATOM 82 N ARG A 14 11.897 5.529 -2.566 1.00 0.00 N ATOM 83 CA ARG A 14 11.551 4.736 -3.757 1.00 0.00 C ATOM 84 C ARG A 14 11.772 3.233 -3.527 1.00 0.00 C ATOM 85 O ARG A 14 11.417 2.680 -2.470 1.00 0.00 O ATOM 86 CB ARG A 14 12.354 5.188 -4.993 1.00 0.00 C ATOM 87 CG ARG A 14 12.173 6.689 -5.301 1.00 0.00 C ATOM 88 CD ARG A 14 10.708 7.040 -5.598 1.00 0.00 C ATOM 89 NE ARG A 14 10.220 6.260 -6.729 1.00 0.00 N ATOM 90 CZ ARG A 14 8.971 6.386 -7.163 1.00 0.00 C ATOM 91 NH1 ARG A 14 8.157 7.219 -6.574 1.00 0.00 N ATOM 92 NH2 ARG A 14 8.557 5.677 -8.178 1.00 0.00 N ATOM 0 HA ARG A 14 10.491 4.908 -3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.411 4.979 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.042 4.603 -5.858 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.523 7.278 -4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.792 6.961 -6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.094 6.842 -4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.619 8.104 -5.816 1.00 0.00 H new ATOM 0 HE ARG A 14 10.849 5.606 -7.195 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.480 7.773 -5.781 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.198 7.316 -6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.193 5.026 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.598 5.774 -8.511 1.00 0.00 H new ATOM 106 N VAL A 15 14.703 6.659 -0.464 1.00 0.00 N ATOM 107 CA VAL A 15 13.307 6.617 -0.896 1.00 0.00 C ATOM 108 C VAL A 15 13.153 5.762 -2.166 1.00 0.00 C ATOM 109 O VAL A 15 14.146 5.331 -2.749 1.00 0.00 O ATOM 110 CB VAL A 15 12.798 8.058 -1.133 1.00 0.00 C ATOM 111 CG1 VAL A 15 13.653 8.768 -2.206 1.00 0.00 C ATOM 112 CG2 VAL A 15 11.320 8.031 -1.561 1.00 0.00 C ATOM 0 HA VAL A 15 12.705 6.154 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 15 12.887 8.615 -0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 15 13.279 9.780 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 15 14.691 8.811 -1.875 1.00 0.00 H new ATOM 0 HG13 VAL A 15 13.594 8.215 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.970 9.050 -1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.219 7.459 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.723 7.565 -0.778 1.00 0.00 H new HETATM 122 C7 4FU A 16 15.984 6.489 3.334 1.00 0.00 C HETATM 123 C8 4FU A 16 16.819 6.200 2.085 1.00 0.00 C HETATM 124 C9 4FU A 16 18.302 6.218 2.427 1.00 0.00 C HETATM 125 C11 4FU A 16 18.718 7.593 2.924 1.00 0.00 C HETATM 126 C12 4FU A 16 18.420 8.636 1.859 1.00 0.00 C HETATM 127 C13 4FU A 16 16.937 8.622 1.527 1.00 0.00 C HETATM 128 C14 4FU A 16 16.541 7.245 1.015 1.00 0.00 C HETATM 129 C15 4FU A 16 15.054 7.246 0.653 1.00 0.00 C HETATM 130 OAB 4FU A 16 14.239 7.792 1.394 1.00 0.00 O HETATM 131 O1 4FU A 16 16.522 6.779 4.401 1.00 0.00 O ATOM 142 N GLY A 17 14.687 6.399 3.209 1.00 0.00 N ATOM 143 CA GLY A 17 13.775 6.642 4.325 1.00 0.00 C ATOM 144 C GLY A 17 12.451 5.932 4.075 1.00 0.00 C ATOM 145 O GLY A 17 12.099 4.989 4.784 1.00 0.00 O ATOM 0 HA2 GLY A 17 14.220 6.285 5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.607 7.713 4.443 1.00 0.00 H new ATOM 149 N VAL A 18 11.730 6.374 3.043 1.00 0.00 N ATOM 150 CA VAL A 18 10.454 5.753 2.685 1.00 0.00 C ATOM 151 C VAL A 18 10.675 4.796 1.521 1.00 0.00 C ATOM 152 O VAL A 18 10.642 5.195 0.357 1.00 0.00 O ATOM 153 CB VAL A 18 9.443 6.826 2.280 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.115 6.162 1.912 1.00 0.00 C ATOM 155 CG2 VAL A 18 9.224 7.788 3.449 1.00 0.00 C ATOM 0 H VAL A 18 12.005 7.153 2.445 1.00 0.00 H new ATOM 0 HA VAL A 18 10.064 5.208 3.545 1.00 0.00 H new ATOM 0 HB VAL A 18 9.824 7.378 1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.394 6.926 1.623 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.270 5.476 1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.734 5.610 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.503 8.553 3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.843 7.236 4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.170 8.261 3.713 1.00 0.00 H new ATOM 165 N THR A 19 10.922 3.530 1.851 1.00 0.00 N ATOM 166 CA THR A 19 11.177 2.504 0.841 1.00 0.00 C ATOM 167 C THR A 19 10.391 1.236 1.152 1.00 0.00 C ATOM 168 O THR A 19 9.875 1.071 2.257 1.00 0.00 O ATOM 169 CB THR A 19 12.669 2.183 0.814 1.00 0.00 C ATOM 170 OG1 THR A 19 13.058 1.695 2.088 1.00 0.00 O ATOM 171 CG2 THR A 19 13.466 3.444 0.484 1.00 0.00 C ATOM 0 H THR A 19 10.951 3.189 2.812 1.00 0.00 H new ATOM 0 HA THR A 19 10.859 2.881 -0.131 1.00 0.00 H new ATOM 0 HB THR A 19 12.867 1.429 0.052 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.506 0.830 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 19 14.530 3.208 0.466 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.162 3.822 -0.492 1.00 0.00 H new ATOM 0 HG23 THR A 19 13.276 4.204 1.242 1.00 0.00 H new ATOM 179 N ILE A 20 10.305 0.338 0.170 1.00 0.00 N ATOM 180 CA ILE A 20 9.583 -0.917 0.349 1.00 0.00 C ATOM 181 C ILE A 20 10.202 -2.037 -0.485 1.00 0.00 C ATOM 182 O ILE A 20 10.805 -1.780 -1.526 1.00 0.00 O ATOM 183 CB ILE A 20 8.115 -0.753 -0.044 1.00 0.00 C ATOM 184 CG1 ILE A 20 7.974 -0.329 -1.523 1.00 0.00 C ATOM 185 CG2 ILE A 20 7.438 0.276 0.866 1.00 0.00 C ATOM 186 CD1 ILE A 20 8.655 1.020 -1.807 1.00 0.00 C ATOM 0 H ILE A 20 10.725 0.457 -0.752 1.00 0.00 H new ATOM 0 HA ILE A 20 9.652 -1.184 1.404 1.00 0.00 H new ATOM 0 HB ILE A 20 7.624 -1.718 0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.410 -1.096 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.917 -0.262 -1.781 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.393 0.385 0.577 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.495 -0.060 1.901 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.944 1.237 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.530 1.277 -2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.201 1.794 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.718 0.947 -1.576 1.00 0.00 H new ATOM 198 N ARG A 21 10.047 -3.281 -0.019 1.00 0.00 N ATOM 199 CA ARG A 21 10.600 -4.431 -0.735 1.00 0.00 C ATOM 200 C ARG A 21 10.252 -5.757 -0.065 1.00 0.00 C ATOM 201 O ARG A 21 9.452 -5.811 0.869 1.00 0.00 O ATOM 202 CB ARG A 21 12.102 -4.364 -0.878 1.00 0.00 C ATOM 203 CG ARG A 21 12.761 -4.344 0.498 1.00 0.00 C ATOM 204 CD ARG A 21 14.292 -4.284 0.385 1.00 0.00 C ATOM 205 NE ARG A 21 14.859 -5.475 -0.278 1.00 0.00 N ATOM 206 CZ ARG A 21 14.727 -5.754 -1.584 1.00 0.00 C ATOM 207 NH1 ARG A 21 14.260 -4.866 -2.422 1.00 0.00 N ATOM 208 NH2 ARG A 21 15.132 -6.909 -2.037 1.00 0.00 N ATOM 0 H ARG A 21 9.549 -3.514 0.840 1.00 0.00 H new ATOM 0 HA ARG A 21 10.140 -4.385 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 21 12.459 -5.222 -1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 21 12.382 -3.471 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.402 -3.483 1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.470 -5.234 1.055 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.577 -3.392 -0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.723 -4.188 1.382 1.00 0.00 H new ATOM 0 HE ARG A 21 15.388 -6.131 0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.988 -3.942 -2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.167 -5.097 -3.411 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.545 -7.590 -1.400 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.036 -7.130 -3.028 1.00 0.00 H new ATOM 222 N GLU A 22 10.882 -6.835 -0.566 1.00 0.00 N ATOM 223 CA GLU A 22 10.661 -8.174 -0.028 1.00 0.00 C ATOM 224 C GLU A 22 11.747 -8.506 0.991 1.00 0.00 C ATOM 225 O GLU A 22 11.684 -9.531 1.670 1.00 0.00 O ATOM 226 CB GLU A 22 10.699 -9.210 -1.163 1.00 0.00 C ATOM 227 CG GLU A 22 9.642 -8.902 -2.242 1.00 0.00 C ATOM 228 CD GLU A 22 8.216 -8.955 -1.684 1.00 0.00 C ATOM 229 OE1 GLU A 22 7.898 -8.165 -0.814 1.00 0.00 O ATOM 230 OE2 GLU A 22 7.460 -9.795 -2.144 1.00 0.00 O ATOM 0 H GLU A 22 11.545 -6.797 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 22 9.684 -8.202 0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.691 -9.220 -1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.525 -10.206 -0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.830 -7.914 -2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.738 -9.618 -3.058 1.00 0.00 H new ATOM 237 N LYS A 23 12.739 -7.618 1.083 1.00 0.00 N ATOM 238 CA LYS A 23 13.862 -7.772 2.007 1.00 0.00 C ATOM 239 C LYS A 23 14.181 -9.240 2.278 1.00 0.00 C ATOM 240 O LYS A 23 14.575 -9.601 3.388 1.00 0.00 O ATOM 241 CB LYS A 23 13.585 -7.058 3.320 1.00 0.00 C ATOM 242 CG LYS A 23 12.335 -7.631 3.996 1.00 0.00 C ATOM 243 CD LYS A 23 12.033 -6.867 5.290 1.00 0.00 C ATOM 244 CE LYS A 23 13.191 -6.989 6.282 1.00 0.00 C ATOM 245 NZ LYS A 23 12.829 -6.270 7.521 1.00 0.00 N ATOM 0 H LYS A 23 12.785 -6.771 0.517 1.00 0.00 H new ATOM 0 HA LYS A 23 14.730 -7.319 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 23 14.443 -7.162 3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.450 -5.992 3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.484 -7.564 3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.484 -8.688 4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.854 -5.816 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.120 -7.256 5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.394 -8.038 6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 23 14.102 -6.570 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.608 -6.344 8.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.654 -5.268 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.969 -6.691 7.928 1.00 0.00 H new HETATM 259 N NH2 A 24 14.031 -10.117 1.322 1.00 0.00 N TER 262 NH2 A 24