USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0996 (180deg=-0.536) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.197 0.513 0.764 1.00 5.25 N ATOM 2 CA LYS A 1 2.539 0.165 -0.610 1.00 22.15 C ATOM 3 C LYS A 1 3.639 -0.892 -0.646 1.00 13.35 C ATOM 4 O LYS A 1 4.602 -0.825 0.118 1.00 43.52 O ATOM 5 CB LYS A 1 2.989 1.411 -1.376 1.00 71.54 C ATOM 6 CG LYS A 1 1.872 2.410 -1.621 1.00 40.32 C ATOM 7 CD LYS A 1 1.829 2.854 -3.074 1.00 21.21 C ATOM 8 CE LYS A 1 0.469 3.426 -3.442 1.00 73.00 C ATOM 9 NZ LYS A 1 0.316 3.590 -4.914 1.00 72.32 N ATOM 0 H1 LYS A 1 1.447 1.233 0.763 1.00 5.25 H new ATOM 0 H2 LYS A 1 1.862 -0.335 1.264 1.00 5.25 H new ATOM 0 H3 LYS A 1 3.038 0.889 1.246 1.00 5.25 H new ATOM 0 HA LYS A 1 1.649 -0.246 -1.087 1.00 22.15 H new ATOM 0 HB2 LYS A 1 3.788 1.901 -0.819 1.00 71.54 H new ATOM 0 HB3 LYS A 1 3.409 1.106 -2.334 1.00 71.54 H new ATOM 0 HG2 LYS A 1 0.916 1.963 -1.348 1.00 40.32 H new ATOM 0 HG3 LYS A 1 2.012 3.279 -0.978 1.00 40.32 H new ATOM 0 HD2 LYS A 1 2.600 3.604 -3.249 1.00 21.21 H new ATOM 0 HD3 LYS A 1 2.056 2.007 -3.721 1.00 21.21 H new ATOM 0 HE2 LYS A 1 -0.315 2.769 -3.066 1.00 73.00 H new ATOM 0 HE3 LYS A 1 0.337 4.391 -2.953 1.00 73.00 H new ATOM 0 HZ1 LYS A 1 -0.624 3.982 -5.124 1.00 72.32 H new ATOM 0 HZ2 LYS A 1 1.048 4.237 -5.269 1.00 72.32 H new ATOM 0 HZ3 LYS A 1 0.417 2.665 -5.379 1.00 72.32 H new ATOM 23 N ARG A 2 3.489 -1.865 -1.538 1.00 35.34 N ATOM 24 CA ARG A 2 4.469 -2.936 -1.673 1.00 2.32 C ATOM 25 C ARG A 2 5.569 -2.544 -2.655 1.00 23.10 C ATOM 26 O ARG A 2 5.315 -2.358 -3.845 1.00 54.52 O ATOM 27 CB ARG A 2 3.789 -4.224 -2.140 1.00 13.24 C ATOM 28 CG ARG A 2 2.805 -4.793 -1.130 1.00 71.15 C ATOM 29 CD ARG A 2 3.507 -5.657 -0.094 1.00 50.33 C ATOM 30 NE ARG A 2 2.661 -6.754 0.368 1.00 50.14 N ATOM 31 CZ ARG A 2 2.980 -7.551 1.381 1.00 33.13 C ATOM 32 NH1 ARG A 2 4.119 -7.374 2.036 1.00 40.43 N ATOM 33 NH2 ARG A 2 2.158 -8.528 1.743 1.00 55.04 N ATOM 0 H ARG A 2 2.698 -1.934 -2.178 1.00 35.34 H new ATOM 0 HA ARG A 2 4.921 -3.107 -0.696 1.00 2.32 H new ATOM 0 HB2 ARG A 2 3.265 -4.030 -3.076 1.00 13.24 H new ATOM 0 HB3 ARG A 2 4.553 -4.972 -2.352 1.00 13.24 H new ATOM 0 HG2 ARG A 2 2.282 -3.977 -0.631 1.00 71.15 H new ATOM 0 HG3 ARG A 2 2.051 -5.385 -1.649 1.00 71.15 H new ATOM 0 HD2 ARG A 2 4.424 -6.062 -0.521 1.00 50.33 H new ATOM 0 HD3 ARG A 2 3.797 -5.040 0.756 1.00 50.33 H new ATOM 0 HE ARG A 2 1.777 -6.917 -0.114 1.00 50.14 H new ATOM 0 HH11 ARG A 2 4.753 -6.624 1.762 1.00 40.43 H new ATOM 0 HH12 ARG A 2 4.361 -7.988 2.814 1.00 40.43 H new ATOM 0 HH21 ARG A 2 1.280 -8.667 1.243 1.00 55.04 H new ATOM 0 HH22 ARG A 2 2.404 -9.140 2.521 1.00 55.04 H new ATOM 47 N ILE A 3 6.791 -2.421 -2.148 1.00 64.12 N ATOM 48 CA ILE A 3 7.930 -2.052 -2.981 1.00 34.52 C ATOM 49 C ILE A 3 8.727 -3.284 -3.398 1.00 52.54 C ATOM 50 O ILE A 3 9.685 -3.185 -4.165 1.00 21.30 O ATOM 51 CB ILE A 3 8.866 -1.071 -2.252 1.00 22.35 C ATOM 52 CG1 ILE A 3 8.929 -1.406 -0.760 1.00 3.42 C ATOM 53 CG2 ILE A 3 8.398 0.361 -2.459 1.00 42.35 C ATOM 54 CD1 ILE A 3 9.361 -2.827 -0.477 1.00 22.50 C ATOM 0 H ILE A 3 7.018 -2.571 -1.165 1.00 64.12 H new ATOM 0 HA ILE A 3 7.528 -1.565 -3.869 1.00 34.52 H new ATOM 0 HB ILE A 3 9.868 -1.169 -2.670 1.00 22.35 H new ATOM 0 HG12 ILE A 3 9.621 -0.720 -0.271 1.00 3.42 H new ATOM 0 HG13 ILE A 3 7.947 -1.238 -0.317 1.00 3.42 H new ATOM 0 HG21 ILE A 3 9.070 1.042 -1.937 1.00 42.35 H new ATOM 0 HG22 ILE A 3 8.400 0.594 -3.524 1.00 42.35 H new ATOM 0 HG23 ILE A 3 7.388 0.474 -2.064 1.00 42.35 H new ATOM 0 HD11 ILE A 3 9.383 -2.993 0.600 1.00 22.50 H new ATOM 0 HD12 ILE A 3 8.656 -3.520 -0.937 1.00 22.50 H new ATOM 0 HD13 ILE A 3 10.356 -2.994 -0.890 1.00 22.50 H new ATOM 66 N VAL A 4 8.323 -4.444 -2.890 1.00 42.42 N ATOM 67 CA VAL A 4 8.998 -5.695 -3.212 1.00 73.44 C ATOM 68 C VAL A 4 9.011 -5.941 -4.717 1.00 42.10 C ATOM 69 O VAL A 4 9.932 -6.563 -5.246 1.00 3.35 O ATOM 70 CB VAL A 4 8.324 -6.892 -2.514 1.00 43.21 C ATOM 71 CG1 VAL A 4 8.266 -6.669 -1.011 1.00 12.14 C ATOM 72 CG2 VAL A 4 6.932 -7.125 -3.081 1.00 42.34 C ATOM 0 H VAL A 4 7.532 -4.543 -2.254 1.00 42.42 H new ATOM 0 HA VAL A 4 10.023 -5.603 -2.852 1.00 73.44 H new ATOM 0 HB VAL A 4 8.921 -7.784 -2.702 1.00 43.21 H new ATOM 0 HG11 VAL A 4 7.787 -7.524 -0.534 1.00 12.14 H new ATOM 0 HG12 VAL A 4 9.277 -6.556 -0.621 1.00 12.14 H new ATOM 0 HG13 VAL A 4 7.692 -5.767 -0.799 1.00 12.14 H new ATOM 0 HG21 VAL A 4 6.471 -7.974 -2.576 1.00 42.34 H new ATOM 0 HG22 VAL A 4 6.322 -6.235 -2.925 1.00 42.34 H new ATOM 0 HG23 VAL A 4 7.004 -7.333 -4.149 1.00 42.34 H new ATOM 82 N GLN A 5 7.984 -5.448 -5.401 1.00 14.13 N ATOM 83 CA GLN A 5 7.878 -5.614 -6.845 1.00 75.34 C ATOM 84 C GLN A 5 8.982 -4.846 -7.564 1.00 75.03 C ATOM 85 O GLN A 5 9.371 -5.197 -8.678 1.00 42.12 O ATOM 86 CB GLN A 5 6.508 -5.141 -7.335 1.00 40.24 C ATOM 87 CG GLN A 5 6.173 -3.717 -6.922 1.00 12.13 C ATOM 88 CD GLN A 5 5.027 -3.131 -7.722 1.00 74.13 C ATOM 89 OE1 GLN A 5 3.872 -3.171 -7.296 1.00 1.32 O ATOM 90 NE2 GLN A 5 5.340 -2.583 -8.890 1.00 55.45 N ATOM 0 H GLN A 5 7.214 -4.930 -4.978 1.00 14.13 H new ATOM 0 HA GLN A 5 7.991 -6.674 -7.073 1.00 75.34 H new ATOM 0 HB2 GLN A 5 6.476 -5.212 -8.422 1.00 40.24 H new ATOM 0 HB3 GLN A 5 5.741 -5.813 -6.949 1.00 40.24 H new ATOM 0 HG2 GLN A 5 5.917 -3.701 -5.863 1.00 12.13 H new ATOM 0 HG3 GLN A 5 7.056 -3.090 -7.046 1.00 12.13 H new ATOM 0 HE21 GLN A 5 6.310 -2.572 -9.204 1.00 55.45 H new ATOM 0 HE22 GLN A 5 4.610 -2.173 -9.473 1.00 55.45 H new ATOM 99 N ARG A 6 9.481 -3.796 -6.920 1.00 61.42 N ATOM 100 CA ARG A 6 10.539 -2.977 -7.499 1.00 63.42 C ATOM 101 C ARG A 6 11.866 -3.731 -7.509 1.00 61.03 C ATOM 102 O ARG A 6 12.663 -3.591 -8.437 1.00 44.01 O ATOM 103 CB ARG A 6 10.688 -1.671 -6.717 1.00 24.32 C ATOM 104 CG ARG A 6 9.438 -0.808 -6.729 1.00 53.45 C ATOM 105 CD ARG A 6 9.402 0.103 -7.947 1.00 1.34 C ATOM 106 NE ARG A 6 8.036 0.428 -8.347 1.00 52.05 N ATOM 107 CZ ARG A 6 7.734 1.379 -9.224 1.00 74.14 C ATOM 108 NH1 ARG A 6 8.696 2.094 -9.789 1.00 41.55 N ATOM 109 NH2 ARG A 6 6.466 1.615 -9.538 1.00 41.22 N ATOM 0 H ARG A 6 9.170 -3.493 -5.997 1.00 61.42 H new ATOM 0 HA ARG A 6 10.264 -2.747 -8.528 1.00 63.42 H new ATOM 0 HB2 ARG A 6 10.949 -1.903 -5.684 1.00 24.32 H new ATOM 0 HB3 ARG A 6 11.517 -1.100 -7.134 1.00 24.32 H new ATOM 0 HG2 ARG A 6 8.554 -1.446 -6.724 1.00 53.45 H new ATOM 0 HG3 ARG A 6 9.402 -0.206 -5.821 1.00 53.45 H new ATOM 0 HD2 ARG A 6 9.944 1.023 -7.728 1.00 1.34 H new ATOM 0 HD3 ARG A 6 9.917 -0.381 -8.777 1.00 1.34 H new ATOM 0 HE ARG A 6 7.272 -0.104 -7.930 1.00 52.05 H new ATOM 0 HH11 ARG A 6 9.672 1.915 -9.551 1.00 41.55 H new ATOM 0 HH12 ARG A 6 8.461 2.824 -10.462 1.00 41.55 H new ATOM 0 HH21 ARG A 6 5.723 1.066 -9.106 1.00 41.22 H new ATOM 0 HH22 ARG A 6 6.235 2.345 -10.211 1.00 41.22 H new ATOM 123 N ILE A 7 12.095 -4.529 -6.472 1.00 2.01 N ATOM 124 CA ILE A 7 13.324 -5.304 -6.362 1.00 65.52 C ATOM 125 C ILE A 7 13.256 -6.567 -7.215 1.00 41.30 C ATOM 126 O ILE A 7 14.102 -6.791 -8.081 1.00 22.32 O ATOM 127 CB ILE A 7 13.612 -5.700 -4.902 1.00 20.22 C ATOM 128 CG1 ILE A 7 13.724 -4.451 -4.025 1.00 21.42 C ATOM 129 CG2 ILE A 7 14.885 -6.529 -4.818 1.00 43.44 C ATOM 130 CD1 ILE A 7 12.395 -3.968 -3.490 1.00 14.35 C ATOM 0 H ILE A 7 11.445 -4.656 -5.696 1.00 2.01 H new ATOM 0 HA ILE A 7 14.131 -4.667 -6.723 1.00 65.52 H new ATOM 0 HB ILE A 7 12.783 -6.306 -4.535 1.00 20.22 H new ATOM 0 HG12 ILE A 7 14.388 -4.663 -3.187 1.00 21.42 H new ATOM 0 HG13 ILE A 7 14.186 -3.651 -4.603 1.00 21.42 H new ATOM 0 HG21 ILE A 7 15.074 -6.801 -3.780 1.00 43.44 H new ATOM 0 HG22 ILE A 7 14.770 -7.434 -5.415 1.00 43.44 H new ATOM 0 HG23 ILE A 7 15.724 -5.947 -5.200 1.00 43.44 H new ATOM 0 HD11 ILE A 7 12.550 -3.080 -2.877 1.00 14.35 H new ATOM 0 HD12 ILE A 7 11.735 -3.724 -4.322 1.00 14.35 H new ATOM 0 HD13 ILE A 7 11.940 -4.752 -2.884 1.00 14.35 H new ATOM 142 N LYS A 8 12.242 -7.388 -6.966 1.00 31.21 N ATOM 143 CA LYS A 8 12.059 -8.627 -7.712 1.00 63.43 C ATOM 144 C LYS A 8 12.085 -8.366 -9.215 1.00 34.31 C ATOM 145 O LYS A 8 12.501 -9.222 -9.996 1.00 52.02 O ATOM 146 CB LYS A 8 10.737 -9.292 -7.322 1.00 23.04 C ATOM 147 CG LYS A 8 9.514 -8.597 -7.895 1.00 24.02 C ATOM 148 CD LYS A 8 9.083 -9.222 -9.211 1.00 23.21 C ATOM 149 CE LYS A 8 8.054 -10.321 -8.995 1.00 51.13 C ATOM 150 NZ LYS A 8 8.693 -11.619 -8.644 1.00 24.00 N ATOM 0 H LYS A 8 11.533 -7.217 -6.252 1.00 31.21 H new ATOM 0 HA LYS A 8 12.882 -9.296 -7.463 1.00 63.43 H new ATOM 0 HB2 LYS A 8 10.748 -10.328 -7.660 1.00 23.04 H new ATOM 0 HB3 LYS A 8 10.657 -9.312 -6.235 1.00 23.04 H new ATOM 0 HG2 LYS A 8 8.694 -8.653 -7.179 1.00 24.02 H new ATOM 0 HG3 LYS A 8 9.733 -7.540 -8.048 1.00 24.02 H new ATOM 0 HD2 LYS A 8 8.665 -8.453 -9.861 1.00 23.21 H new ATOM 0 HD3 LYS A 8 9.954 -9.633 -9.723 1.00 23.21 H new ATOM 0 HE2 LYS A 8 7.370 -10.026 -8.199 1.00 51.13 H new ATOM 0 HE3 LYS A 8 7.458 -10.443 -9.899 1.00 51.13 H new ATOM 0 HZ1 LYS A 8 8.011 -12.391 -8.786 1.00 24.00 H new ATOM 0 HZ2 LYS A 8 9.522 -11.773 -9.252 1.00 24.00 H new ATOM 0 HZ3 LYS A 8 8.993 -11.600 -7.648 1.00 24.00 H new ATOM 164 N ASP A 9 11.639 -7.180 -9.612 1.00 54.21 N ATOM 165 CA ASP A 9 11.613 -6.805 -11.021 1.00 73.23 C ATOM 166 C ASP A 9 12.948 -6.203 -11.448 1.00 72.32 C ATOM 167 O ASP A 9 13.355 -6.325 -12.604 1.00 34.42 O ATOM 168 CB ASP A 9 10.482 -5.809 -11.286 1.00 24.44 C ATOM 169 CG ASP A 9 10.245 -5.583 -12.766 1.00 12.33 C ATOM 170 OD1 ASP A 9 9.430 -6.322 -13.355 1.00 71.44 O ATOM 171 OD2 ASP A 9 10.875 -4.666 -13.335 1.00 35.25 O ATOM 0 H ASP A 9 11.290 -6.461 -8.978 1.00 54.21 H new ATOM 0 HA ASP A 9 11.437 -7.707 -11.608 1.00 73.23 H new ATOM 0 HB2 ASP A 9 9.564 -6.175 -10.826 1.00 24.44 H new ATOM 0 HB3 ASP A 9 10.720 -4.858 -10.810 1.00 24.44 H new ATOM 176 N PHE A 10 13.625 -5.552 -10.508 1.00 61.23 N ATOM 177 CA PHE A 10 14.914 -4.929 -10.787 1.00 74.14 C ATOM 178 C PHE A 10 15.928 -5.966 -11.260 1.00 23.21 C ATOM 179 O PHE A 10 16.686 -5.726 -12.201 1.00 71.51 O ATOM 180 CB PHE A 10 15.440 -4.216 -9.540 1.00 52.54 C ATOM 181 CG PHE A 10 15.494 -2.721 -9.683 1.00 21.32 C ATOM 182 CD1 PHE A 10 16.632 -2.019 -9.322 1.00 2.54 C ATOM 183 CD2 PHE A 10 14.407 -2.019 -10.177 1.00 74.45 C ATOM 184 CE1 PHE A 10 16.686 -0.643 -9.452 1.00 34.53 C ATOM 185 CE2 PHE A 10 14.454 -0.645 -10.310 1.00 43.53 C ATOM 186 CZ PHE A 10 15.595 0.044 -9.946 1.00 13.42 C ATOM 0 H PHE A 10 13.303 -5.442 -9.547 1.00 61.23 H new ATOM 0 HA PHE A 10 14.771 -4.197 -11.582 1.00 74.14 H new ATOM 0 HB2 PHE A 10 14.805 -4.469 -8.691 1.00 52.54 H new ATOM 0 HB3 PHE A 10 16.439 -4.588 -9.313 1.00 52.54 H new ATOM 0 HD1 PHE A 10 17.487 -2.552 -8.934 1.00 2.54 H new ATOM 0 HD2 PHE A 10 13.512 -2.552 -10.462 1.00 74.45 H new ATOM 0 HE1 PHE A 10 17.580 -0.107 -9.168 1.00 34.53 H new ATOM 0 HE2 PHE A 10 13.600 -0.110 -10.698 1.00 43.53 H new ATOM 0 HZ PHE A 10 15.633 1.119 -10.048 1.00 13.42 H new ATOM 196 N LEU A 11 15.938 -7.119 -10.600 1.00 73.00 N ATOM 197 CA LEU A 11 16.859 -8.194 -10.951 1.00 63.00 C ATOM 198 C LEU A 11 16.599 -8.693 -12.369 1.00 21.13 C ATOM 199 O LEU A 11 15.637 -8.279 -13.016 1.00 65.14 O ATOM 200 CB LEU A 11 16.727 -9.350 -9.959 1.00 33.54 C ATOM 201 CG LEU A 11 17.696 -9.335 -8.776 1.00 43.14 C ATOM 202 CD1 LEU A 11 17.018 -8.771 -7.537 1.00 44.34 C ATOM 203 CD2 LEU A 11 18.229 -10.734 -8.505 1.00 35.43 C ATOM 0 H LEU A 11 15.318 -7.333 -9.819 1.00 73.00 H new ATOM 0 HA LEU A 11 17.874 -7.799 -10.905 1.00 63.00 H new ATOM 0 HB2 LEU A 11 15.709 -9.353 -9.569 1.00 33.54 H new ATOM 0 HB3 LEU A 11 16.863 -10.285 -10.502 1.00 33.54 H new ATOM 0 HG LEU A 11 18.538 -8.690 -9.029 1.00 43.14 H new ATOM 0 HD11 LEU A 11 17.723 -8.768 -6.706 1.00 44.34 H new ATOM 0 HD12 LEU A 11 16.687 -7.752 -7.735 1.00 44.34 H new ATOM 0 HD13 LEU A 11 16.157 -9.388 -7.280 1.00 44.34 H new ATOM 0 HD21 LEU A 11 18.917 -10.704 -7.660 1.00 35.43 H new ATOM 0 HD22 LEU A 11 17.399 -11.401 -8.273 1.00 35.43 H new ATOM 0 HD23 LEU A 11 18.754 -11.101 -9.387 1.00 35.43 H new ATOM 215 N ARG A 12 17.461 -9.586 -12.844 1.00 22.24 N ATOM 216 CA ARG A 12 17.324 -10.143 -14.184 1.00 50.32 C ATOM 217 C ARG A 12 16.501 -11.428 -14.158 1.00 5.32 C ATOM 218 O ARG A 12 16.471 -12.136 -13.151 1.00 54.32 O ATOM 219 CB ARG A 12 18.702 -10.419 -14.788 1.00 40.13 C ATOM 220 CG ARG A 12 19.608 -9.199 -14.823 1.00 14.34 C ATOM 221 CD ARG A 12 20.566 -9.183 -13.642 1.00 13.42 C ATOM 222 NE ARG A 12 21.427 -10.362 -13.620 1.00 2.32 N ATOM 223 CZ ARG A 12 22.141 -10.730 -12.562 1.00 64.53 C ATOM 224 NH1 ARG A 12 22.097 -10.016 -11.446 1.00 72.12 N ATOM 225 NH2 ARG A 12 22.902 -11.816 -12.620 1.00 31.34 N ATOM 0 H ARG A 12 18.262 -9.939 -12.320 1.00 22.24 H new ATOM 0 HA ARG A 12 16.804 -9.412 -14.802 1.00 50.32 H new ATOM 0 HB2 ARG A 12 19.190 -11.207 -14.214 1.00 40.13 H new ATOM 0 HB3 ARG A 12 18.575 -10.796 -15.803 1.00 40.13 H new ATOM 0 HG2 ARG A 12 20.176 -9.192 -15.754 1.00 14.34 H new ATOM 0 HG3 ARG A 12 19.001 -8.293 -14.813 1.00 14.34 H new ATOM 0 HD2 ARG A 12 21.182 -8.285 -13.687 1.00 13.42 H new ATOM 0 HD3 ARG A 12 19.997 -9.133 -12.714 1.00 13.42 H new ATOM 0 HE ARG A 12 21.483 -10.934 -14.463 1.00 2.32 H new ATOM 0 HH11 ARG A 12 21.513 -9.181 -11.398 1.00 72.12 H new ATOM 0 HH12 ARG A 12 22.647 -10.302 -10.636 1.00 72.12 H new ATOM 0 HH21 ARG A 12 22.939 -12.368 -13.477 1.00 31.34 H new ATOM 0 HH22 ARG A 12 23.450 -12.099 -11.808 1.00 31.34 H new TER 239 ARG A 12