USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 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 :FLIP amide:sc= -2.6 F(o=-3.8!,f=-2.6) USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0299 (180deg=-0.324) USER MOD Single : A 19 THR OG1 : rot -88:sc= -1.11! USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.039 (180deg=-0.312) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 9 21.367 -6.747 -0.898 1.00 0.00 N ATOM 4 N GLN A 10 17.987 -5.991 -1.786 1.00 0.00 N ATOM 5 CA GLN A 10 18.931 -6.517 -0.789 1.00 0.00 C ATOM 6 C GLN A 10 20.218 -6.987 -1.467 1.00 0.00 C ATOM 7 O GLN A 10 20.175 -7.587 -2.541 1.00 0.00 O ATOM 8 CB GLN A 10 18.302 -7.687 -0.033 1.00 0.00 C ATOM 9 CG GLN A 10 17.071 -7.209 0.736 1.00 0.00 C ATOM 10 CD GLN A 10 16.396 -8.400 1.396 1.00 0.00 C ATOM 11 OE1 GLN A 10 15.187 -8.733 1.011 1.00 0.00 O flip ATOM 12 NE2 GLN A 10 16.991 -9.071 2.240 1.00 0.00 N flip ATOM 0 HA GLN A 10 19.168 -5.717 -0.088 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.021 -8.474 -0.733 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.028 -8.118 0.657 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.361 -6.477 1.490 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.376 -6.712 0.059 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.931 -8.805 2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.544 -9.893 2.646 1.00 0.00 H new ATOM 21 N LYS A 11 17.466 -3.145 -3.766 1.00 0.00 N ATOM 22 CA LYS A 11 17.407 -4.611 -3.760 1.00 0.00 C ATOM 23 C LYS A 11 18.414 -5.136 -2.722 1.00 0.00 C ATOM 24 O LYS A 11 19.588 -4.770 -2.776 1.00 0.00 O ATOM 25 CB LYS A 11 17.809 -5.173 -5.129 1.00 0.00 C ATOM 26 CG LYS A 11 16.888 -4.680 -6.264 1.00 0.00 C ATOM 27 CD LYS A 11 15.402 -5.049 -6.044 1.00 0.00 C ATOM 28 CE LYS A 11 15.222 -6.561 -5.851 1.00 0.00 C ATOM 29 NZ LYS A 11 15.790 -7.292 -7.013 1.00 0.00 N ATOM 0 HA LYS A 11 16.389 -4.921 -3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.837 -4.885 -5.349 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.784 -6.262 -5.093 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.978 -3.597 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.226 -5.106 -7.209 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.020 -4.521 -5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.813 -4.717 -6.899 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.716 -6.880 -4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.164 -6.799 -5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.489 -8.287 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.451 -6.859 -7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.828 -7.243 -6.980 1.00 0.00 H new ATOM 43 N PHE A 12 15.461 -0.076 -3.890 1.00 0.00 N ATOM 44 CA PHE A 12 16.672 -0.867 -3.688 1.00 0.00 C ATOM 45 C PHE A 12 16.381 -2.367 -3.727 1.00 0.00 C ATOM 46 O PHE A 12 15.229 -2.795 -3.676 1.00 0.00 O ATOM 47 CB PHE A 12 17.343 -0.594 -2.332 1.00 0.00 C ATOM 48 CG PHE A 12 16.394 -0.832 -1.155 1.00 0.00 C ATOM 49 CD1 PHE A 12 14.994 -0.908 -1.319 1.00 0.00 C ATOM 50 CD2 PHE A 12 16.929 -0.911 0.139 1.00 0.00 C ATOM 51 CE1 PHE A 12 14.165 -1.069 -0.219 1.00 0.00 C ATOM 52 CE2 PHE A 12 16.084 -1.081 1.246 1.00 0.00 C ATOM 53 CZ PHE A 12 14.699 -1.157 1.064 1.00 0.00 C ATOM 0 HA PHE A 12 17.333 -0.570 -4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.217 -1.236 -2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.699 0.436 -2.306 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.566 -0.840 -2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 12 17.997 -0.841 0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.096 -1.127 -0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 12 16.503 -1.153 2.239 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.046 -1.283 1.915 1.00 0.00 H new ATOM 63 N ILE A 13 14.030 3.207 -3.428 1.00 0.00 N ATOM 64 CA ILE A 13 14.092 1.901 -4.091 1.00 0.00 C ATOM 65 C ILE A 13 15.462 1.251 -3.882 1.00 0.00 C ATOM 66 O ILE A 13 16.473 1.930 -3.706 1.00 0.00 O ATOM 67 CB ILE A 13 13.811 2.060 -5.596 1.00 0.00 C ATOM 68 CG1 ILE A 13 13.838 0.682 -6.274 1.00 0.00 C ATOM 69 CG2 ILE A 13 14.881 2.958 -6.236 1.00 0.00 C ATOM 70 CD1 ILE A 13 13.500 0.825 -7.761 1.00 0.00 C ATOM 0 HA ILE A 13 13.332 1.255 -3.650 1.00 0.00 H new ATOM 0 HB ILE A 13 12.829 2.515 -5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.823 0.229 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.122 0.016 -5.792 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.676 3.066 -7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.864 3.939 -5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.864 2.507 -6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.521 -0.156 -8.235 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.506 1.258 -7.868 1.00 0.00 H new ATOM 0 HD13 ILE A 13 14.232 1.475 -8.240 1.00 0.00 H new ATOM 82 N ARG A 14 12.103 5.210 -1.108 1.00 0.00 N ATOM 83 CA ARG A 14 13.333 4.854 -1.796 1.00 0.00 C ATOM 84 C ARG A 14 13.272 3.428 -2.347 1.00 0.00 C ATOM 85 O ARG A 14 12.568 2.560 -1.810 1.00 0.00 O ATOM 86 CB ARG A 14 14.494 4.994 -0.817 1.00 0.00 C ATOM 87 CG ARG A 14 15.815 4.655 -1.501 1.00 0.00 C ATOM 88 CD ARG A 14 16.936 4.827 -0.483 1.00 0.00 C ATOM 89 NE ARG A 14 16.993 6.206 -0.004 1.00 0.00 N ATOM 90 CZ ARG A 14 17.314 7.214 -0.813 1.00 0.00 C ATOM 91 NH1 ARG A 14 17.639 6.984 -2.056 1.00 0.00 N ATOM 92 NH2 ARG A 14 17.318 8.437 -0.357 1.00 0.00 N ATOM 0 HA ARG A 14 13.473 5.523 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 14 14.529 6.012 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.340 4.333 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.797 3.632 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 14 15.977 5.307 -2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.777 4.151 0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.889 4.554 -0.935 1.00 0.00 H new ATOM 0 HE ARG A 14 16.782 6.402 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.648 6.028 -2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.884 7.760 -2.671 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.076 8.619 0.617 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.564 9.211 -0.975 1.00 0.00 H new ATOM 106 N VAL A 15 9.483 7.433 -1.119 1.00 0.00 N ATOM 107 CA VAL A 15 9.816 6.014 -0.932 1.00 0.00 C ATOM 108 C VAL A 15 11.037 5.650 -1.774 1.00 0.00 C ATOM 109 O VAL A 15 11.023 5.786 -2.997 1.00 0.00 O ATOM 110 CB VAL A 15 8.618 5.151 -1.344 1.00 0.00 C ATOM 111 CG1 VAL A 15 8.270 5.402 -2.817 1.00 0.00 C ATOM 112 CG2 VAL A 15 8.959 3.673 -1.139 1.00 0.00 C ATOM 0 HA VAL A 15 10.047 5.832 0.118 1.00 0.00 H new ATOM 0 HB VAL A 15 7.759 5.415 -0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.418 4.784 -3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.019 6.453 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.126 5.147 -3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.107 3.059 -1.432 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.823 3.411 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.190 3.495 -0.089 1.00 0.00 H new HETATM 122 C7 4FU A 16 10.934 10.508 0.894 1.00 0.00 C HETATM 123 C8 4FU A 16 10.245 10.546 -0.471 1.00 0.00 C HETATM 124 C9 4FU A 16 9.886 11.981 -0.827 1.00 0.00 C HETATM 125 C11 4FU A 16 8.911 12.549 0.192 1.00 0.00 C HETATM 126 C12 4FU A 16 7.652 11.696 0.230 1.00 0.00 C HETATM 127 C13 4FU A 16 8.011 10.264 0.588 1.00 0.00 C HETATM 128 C14 4FU A 16 8.975 9.708 -0.448 1.00 0.00 C HETATM 129 C15 4FU A 16 9.319 8.256 -0.112 1.00 0.00 C HETATM 130 OAB 4FU A 16 9.433 7.898 1.060 1.00 0.00 O HETATM 131 O1 4FU A 16 11.121 11.546 1.526 1.00 0.00 O ATOM 142 N GLY A 17 11.324 9.346 1.347 1.00 0.00 N ATOM 143 CA GLY A 17 11.997 9.225 2.636 1.00 0.00 C ATOM 144 C GLY A 17 12.172 7.763 3.032 1.00 0.00 C ATOM 145 O GLY A 17 13.285 7.240 3.038 1.00 0.00 O ATOM 0 HA2 GLY A 17 12.972 9.710 2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.420 9.745 3.401 1.00 0.00 H new ATOM 149 N VAL A 18 11.065 7.110 3.369 1.00 0.00 N ATOM 150 CA VAL A 18 11.098 5.718 3.770 1.00 0.00 C ATOM 151 C VAL A 18 11.541 4.828 2.612 1.00 0.00 C ATOM 152 O VAL A 18 11.852 5.314 1.525 1.00 0.00 O ATOM 153 CB VAL A 18 9.709 5.305 4.247 1.00 0.00 C ATOM 154 CG1 VAL A 18 9.302 6.170 5.441 1.00 0.00 C ATOM 155 CG2 VAL A 18 8.696 5.498 3.116 1.00 0.00 C ATOM 0 H VAL A 18 10.135 7.528 3.371 1.00 0.00 H new ATOM 0 HA VAL A 18 11.818 5.598 4.579 1.00 0.00 H new ATOM 0 HB VAL A 18 9.728 4.256 4.542 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.310 5.875 5.782 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.019 6.034 6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.287 7.218 5.142 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.705 5.202 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.678 6.546 2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.982 4.883 2.263 1.00 0.00 H new ATOM 165 N THR A 19 11.571 3.520 2.858 1.00 0.00 N ATOM 166 CA THR A 19 11.982 2.554 1.837 1.00 0.00 C ATOM 167 C THR A 19 11.142 1.287 1.961 1.00 0.00 C ATOM 168 O THR A 19 10.657 0.968 3.046 1.00 0.00 O ATOM 169 CB THR A 19 13.463 2.209 2.020 1.00 0.00 C ATOM 170 OG1 THR A 19 13.864 1.302 1.005 1.00 0.00 O ATOM 171 CG2 THR A 19 13.677 1.565 3.391 1.00 0.00 C ATOM 0 H THR A 19 11.316 3.103 3.754 1.00 0.00 H new ATOM 0 HA THR A 19 11.833 2.990 0.849 1.00 0.00 H new ATOM 0 HB THR A 19 14.057 3.120 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.689 0.384 1.299 1.00 0.00 H new ATOM 0 HG21 THR A 19 14.732 1.321 3.518 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.369 2.261 4.172 1.00 0.00 H new ATOM 0 HG23 THR A 19 13.083 0.654 3.462 1.00 0.00 H new ATOM 179 N ILE A 20 10.957 0.566 0.854 1.00 0.00 N ATOM 180 CA ILE A 20 10.149 -0.663 0.898 1.00 0.00 C ATOM 181 C ILE A 20 10.544 -1.631 -0.214 1.00 0.00 C ATOM 182 O ILE A 20 10.851 -1.213 -1.330 1.00 0.00 O ATOM 183 CB ILE A 20 8.662 -0.310 0.775 1.00 0.00 C ATOM 184 CG1 ILE A 20 7.811 -1.584 0.860 1.00 0.00 C ATOM 185 CG2 ILE A 20 8.412 0.377 -0.572 1.00 0.00 C ATOM 186 CD1 ILE A 20 6.328 -1.217 0.787 1.00 0.00 C ATOM 0 H ILE A 20 11.341 0.799 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 20 10.333 -1.154 1.853 1.00 0.00 H new ATOM 0 HB ILE A 20 8.386 0.360 1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.069 -2.261 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.020 -2.111 1.791 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.355 0.629 -0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.008 1.287 -0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.694 -0.296 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.725 -2.123 0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.075 -0.557 1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.125 -0.709 -0.156 1.00 0.00 H new ATOM 198 N ARG A 21 10.533 -2.929 0.109 1.00 0.00 N ATOM 199 CA ARG A 21 10.899 -3.960 -0.858 1.00 0.00 C ATOM 200 C ARG A 21 10.576 -5.367 -0.321 1.00 0.00 C ATOM 201 O ARG A 21 9.872 -5.492 0.681 1.00 0.00 O ATOM 202 CB ARG A 21 12.347 -3.773 -1.325 1.00 0.00 C ATOM 203 CG ARG A 21 13.376 -3.842 -0.189 1.00 0.00 C ATOM 204 CD ARG A 21 13.453 -5.239 0.387 1.00 0.00 C ATOM 205 NE ARG A 21 13.592 -6.200 -0.706 1.00 0.00 N ATOM 206 CZ ARG A 21 14.612 -6.147 -1.548 1.00 0.00 C ATOM 207 NH1 ARG A 21 15.568 -5.286 -1.352 1.00 0.00 N ATOM 208 NH2 ARG A 21 14.676 -6.978 -2.551 1.00 0.00 N ATOM 0 H ARG A 21 10.275 -3.286 1.029 1.00 0.00 H new ATOM 0 HA ARG A 21 10.286 -3.852 -1.753 1.00 0.00 H new ATOM 0 HB2 ARG A 21 12.583 -4.539 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 21 12.436 -2.809 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.356 -3.544 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.105 -3.135 0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.300 -5.319 1.068 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.556 -5.456 0.967 1.00 0.00 H new ATOM 0 HE ARG A 21 12.887 -6.928 -0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 21 15.530 -4.655 -0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 21 16.356 -5.242 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.939 -7.670 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.463 -6.936 -3.199 1.00 0.00 H new ATOM 222 N GLU A 22 11.029 -6.425 -1.008 1.00 0.00 N ATOM 223 CA GLU A 22 10.696 -7.797 -0.586 1.00 0.00 C ATOM 224 C GLU A 22 11.176 -8.093 0.841 1.00 0.00 C ATOM 225 O GLU A 22 10.444 -8.684 1.636 1.00 0.00 O ATOM 226 CB GLU A 22 11.348 -8.804 -1.545 1.00 0.00 C ATOM 227 CG GLU A 22 10.851 -8.617 -2.993 1.00 0.00 C ATOM 228 CD GLU A 22 9.344 -8.858 -3.127 1.00 0.00 C ATOM 229 OE1 GLU A 22 8.576 -8.127 -2.529 1.00 0.00 O ATOM 230 OE2 GLU A 22 8.982 -9.783 -3.836 1.00 0.00 O ATOM 0 H GLU A 22 11.615 -6.363 -1.841 1.00 0.00 H new ATOM 0 HA GLU A 22 9.610 -7.890 -0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.431 -8.687 -1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.127 -9.818 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.086 -7.607 -3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.386 -9.303 -3.650 1.00 0.00 H new ATOM 237 N LYS A 23 12.382 -7.656 1.161 1.00 0.00 N ATOM 238 CA LYS A 23 12.953 -7.836 2.469 1.00 0.00 C ATOM 239 C LYS A 23 12.995 -9.317 2.843 1.00 0.00 C ATOM 240 O LYS A 23 11.962 -9.987 2.869 1.00 0.00 O ATOM 241 CB LYS A 23 12.130 -7.043 3.475 1.00 0.00 C ATOM 242 CG LYS A 23 12.777 -7.169 4.847 1.00 0.00 C ATOM 243 CD LYS A 23 11.972 -6.413 5.916 1.00 0.00 C ATOM 244 CE LYS A 23 11.908 -4.899 5.640 1.00 0.00 C ATOM 245 NZ LYS A 23 13.289 -4.336 5.586 1.00 0.00 N ATOM 0 H LYS A 23 12.992 -7.163 0.509 1.00 0.00 H new ATOM 0 HA LYS A 23 13.980 -7.471 2.473 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.077 -5.996 3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.107 -7.418 3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.851 -8.221 5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.793 -6.777 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.960 -6.815 5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.422 -6.583 6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.393 -4.713 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.333 -4.402 6.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.243 -3.298 5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 13.843 -4.699 6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 13.744 -4.618 4.695 1.00 0.00 H new HETATM 259 N NH2 A 24 14.138 -9.874 3.139 1.00 0.00 N TER 262 NH2 A 24