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+ -117:sc= 0.055 (180deg=-0.41) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.096 1.517 -0.205 1.00 15.23 N ATOM 2 CA LYS A 1 2.635 0.351 -0.949 1.00 65.03 C ATOM 3 C LYS A 1 3.755 -0.674 -1.101 1.00 11.00 C ATOM 4 O LYS A 1 4.926 -0.365 -0.883 1.00 3.52 O ATOM 5 CB LYS A 1 2.123 0.771 -2.329 1.00 24.40 C ATOM 6 CG LYS A 1 0.849 1.596 -2.280 1.00 4.24 C ATOM 7 CD LYS A 1 -0.388 0.716 -2.339 1.00 40.32 C ATOM 8 CE LYS A 1 -0.762 0.377 -3.774 1.00 21.21 C ATOM 9 NZ LYS A 1 -1.989 -0.464 -3.843 1.00 63.52 N ATOM 0 H1 LYS A 1 2.557 1.599 0.680 1.00 15.23 H new ATOM 0 H2 LYS A 1 4.107 1.411 0.014 1.00 15.23 H new ATOM 0 H3 LYS A 1 2.953 2.373 -0.778 1.00 15.23 H new ATOM 0 HA LYS A 1 1.819 -0.107 -0.390 1.00 65.03 H new ATOM 0 HB2 LYS A 1 2.899 1.345 -2.836 1.00 24.40 H new ATOM 0 HB3 LYS A 1 1.945 -0.122 -2.928 1.00 24.40 H new ATOM 0 HG2 LYS A 1 0.832 2.187 -1.365 1.00 4.24 H new ATOM 0 HG3 LYS A 1 0.837 2.298 -3.113 1.00 4.24 H new ATOM 0 HD2 LYS A 1 -0.209 -0.203 -1.782 1.00 40.32 H new ATOM 0 HD3 LYS A 1 -1.222 1.225 -1.855 1.00 40.32 H new ATOM 0 HE2 LYS A 1 -0.921 1.298 -4.335 1.00 21.21 H new ATOM 0 HE3 LYS A 1 0.066 -0.148 -4.251 1.00 21.21 H new ATOM 0 HZ1 LYS A 1 -2.211 -0.673 -4.837 1.00 63.52 H new ATOM 0 HZ2 LYS A 1 -1.829 -1.354 -3.329 1.00 63.52 H new ATOM 0 HZ3 LYS A 1 -2.785 0.047 -3.411 1.00 63.52 H new ATOM 23 N ARG A 2 3.387 -1.894 -1.477 1.00 73.34 N ATOM 24 CA ARG A 2 4.360 -2.964 -1.658 1.00 63.25 C ATOM 25 C ARG A 2 5.500 -2.514 -2.568 1.00 75.35 C ATOM 26 O ARG A 2 5.291 -2.241 -3.751 1.00 64.41 O ATOM 27 CB ARG A 2 3.684 -4.204 -2.246 1.00 33.34 C ATOM 28 CG ARG A 2 2.993 -5.071 -1.206 1.00 15.13 C ATOM 29 CD ARG A 2 3.989 -5.938 -0.452 1.00 72.32 C ATOM 30 NE ARG A 2 4.556 -5.245 0.701 1.00 13.32 N ATOM 31 CZ ARG A 2 3.884 -5.016 1.824 1.00 22.03 C ATOM 32 NH1 ARG A 2 2.628 -5.424 1.944 1.00 24.15 N ATOM 33 NH2 ARG A 2 4.469 -4.378 2.830 1.00 31.33 N ATOM 0 H ARG A 2 2.422 -2.166 -1.662 1.00 73.34 H new ATOM 0 HA ARG A 2 4.774 -3.213 -0.681 1.00 63.25 H new ATOM 0 HB2 ARG A 2 2.952 -3.890 -2.990 1.00 33.34 H new ATOM 0 HB3 ARG A 2 4.431 -4.802 -2.767 1.00 33.34 H new ATOM 0 HG2 ARG A 2 2.455 -4.437 -0.502 1.00 15.13 H new ATOM 0 HG3 ARG A 2 2.253 -5.705 -1.693 1.00 15.13 H new ATOM 0 HD2 ARG A 2 3.495 -6.851 -0.119 1.00 72.32 H new ATOM 0 HD3 ARG A 2 4.792 -6.237 -1.126 1.00 72.32 H new ATOM 0 HE ARG A 2 5.521 -4.919 0.641 1.00 13.32 H new ATOM 0 HH11 ARG A 2 2.175 -5.915 1.173 1.00 24.15 H new ATOM 0 HH12 ARG A 2 2.115 -5.247 2.807 1.00 24.15 H new ATOM 0 HH21 ARG A 2 5.435 -4.063 2.741 1.00 31.33 H new ATOM 0 HH22 ARG A 2 3.952 -4.203 3.692 1.00 31.33 H new ATOM 47 N ILE A 3 6.702 -2.439 -2.009 1.00 22.02 N ATOM 48 CA ILE A 3 7.874 -2.023 -2.770 1.00 13.01 C ATOM 49 C ILE A 3 8.674 -3.229 -3.250 1.00 3.23 C ATOM 50 O ILE A 3 9.713 -3.082 -3.894 1.00 53.43 O ATOM 51 CB ILE A 3 8.792 -1.110 -1.936 1.00 31.22 C ATOM 52 CG1 ILE A 3 8.788 -1.549 -0.470 1.00 25.10 C ATOM 53 CG2 ILE A 3 8.352 0.341 -2.061 1.00 33.31 C ATOM 54 CD1 ILE A 3 9.197 -2.992 -0.270 1.00 50.22 C ATOM 0 H ILE A 3 6.891 -2.661 -1.031 1.00 22.02 H new ATOM 0 HA ILE A 3 7.509 -1.466 -3.633 1.00 13.01 H new ATOM 0 HB ILE A 3 9.809 -1.195 -2.319 1.00 31.22 H new ATOM 0 HG12 ILE A 3 9.464 -0.907 0.095 1.00 25.10 H new ATOM 0 HG13 ILE A 3 7.790 -1.402 -0.058 1.00 25.10 H new ATOM 0 HG21 ILE A 3 9.011 0.973 -1.466 1.00 33.31 H new ATOM 0 HG22 ILE A 3 8.401 0.647 -3.106 1.00 33.31 H new ATOM 0 HG23 ILE A 3 7.328 0.443 -1.701 1.00 33.31 H new ATOM 0 HD11 ILE A 3 9.171 -3.233 0.793 1.00 50.22 H new ATOM 0 HD12 ILE A 3 8.507 -3.643 -0.807 1.00 50.22 H new ATOM 0 HD13 ILE A 3 10.207 -3.140 -0.651 1.00 50.22 H new ATOM 66 N VAL A 4 8.183 -4.423 -2.932 1.00 43.43 N ATOM 67 CA VAL A 4 8.851 -5.655 -3.333 1.00 70.23 C ATOM 68 C VAL A 4 8.930 -5.768 -4.852 1.00 24.24 C ATOM 69 O VAL A 4 9.872 -6.348 -5.392 1.00 1.14 O ATOM 70 CB VAL A 4 8.126 -6.894 -2.774 1.00 52.25 C ATOM 71 CG1 VAL A 4 8.969 -8.143 -2.978 1.00 21.35 C ATOM 72 CG2 VAL A 4 7.794 -6.698 -1.303 1.00 2.32 C ATOM 0 H VAL A 4 7.325 -4.563 -2.398 1.00 43.43 H new ATOM 0 HA VAL A 4 9.860 -5.617 -2.921 1.00 70.23 H new ATOM 0 HB VAL A 4 7.191 -7.024 -3.319 1.00 52.25 H new ATOM 0 HG11 VAL A 4 8.441 -9.008 -2.577 1.00 21.35 H new ATOM 0 HG12 VAL A 4 9.150 -8.290 -4.043 1.00 21.35 H new ATOM 0 HG13 VAL A 4 9.921 -8.028 -2.461 1.00 21.35 H new ATOM 0 HG21 VAL A 4 7.282 -7.583 -0.924 1.00 2.32 H new ATOM 0 HG22 VAL A 4 8.714 -6.542 -0.740 1.00 2.32 H new ATOM 0 HG23 VAL A 4 7.147 -5.828 -1.189 1.00 2.32 H new ATOM 82 N GLN A 5 7.936 -5.210 -5.534 1.00 33.01 N ATOM 83 CA GLN A 5 7.893 -5.249 -6.991 1.00 3.32 C ATOM 84 C GLN A 5 9.062 -4.474 -7.590 1.00 40.42 C ATOM 85 O GLN A 5 9.474 -4.730 -8.721 1.00 45.15 O ATOM 86 CB GLN A 5 6.570 -4.673 -7.499 1.00 62.41 C ATOM 87 CG GLN A 5 6.293 -3.261 -7.009 1.00 72.25 C ATOM 88 CD GLN A 5 5.307 -2.521 -7.891 1.00 54.03 C ATOM 89 OE1 GLN A 5 4.113 -2.824 -7.898 1.00 62.23 O ATOM 90 NE2 GLN A 5 5.801 -1.543 -8.642 1.00 20.24 N ATOM 0 H GLN A 5 7.149 -4.725 -5.101 1.00 33.01 H new ATOM 0 HA GLN A 5 7.972 -6.290 -7.304 1.00 3.32 H new ATOM 0 HB2 GLN A 5 6.577 -4.676 -8.589 1.00 62.41 H new ATOM 0 HB3 GLN A 5 5.755 -5.324 -7.184 1.00 62.41 H new ATOM 0 HG2 GLN A 5 5.904 -3.303 -5.992 1.00 72.25 H new ATOM 0 HG3 GLN A 5 7.229 -2.704 -6.970 1.00 72.25 H new ATOM 0 HE21 GLN A 5 6.797 -1.325 -8.605 1.00 20.24 H new ATOM 0 HE22 GLN A 5 5.185 -1.010 -9.255 1.00 20.24 H new ATOM 99 N ARG A 6 9.591 -3.525 -6.825 1.00 1.34 N ATOM 100 CA ARG A 6 10.711 -2.711 -7.281 1.00 24.10 C ATOM 101 C ARG A 6 12.003 -3.523 -7.294 1.00 62.13 C ATOM 102 O ARG A 6 12.833 -3.372 -8.191 1.00 63.32 O ATOM 103 CB ARG A 6 10.877 -1.484 -6.383 1.00 2.21 C ATOM 104 CG ARG A 6 9.711 -0.512 -6.458 1.00 50.02 C ATOM 105 CD ARG A 6 9.537 0.042 -7.864 1.00 20.42 C ATOM 106 NE ARG A 6 8.552 1.119 -7.910 1.00 32.41 N ATOM 107 CZ ARG A 6 8.288 1.827 -9.002 1.00 40.11 C ATOM 108 NH1 ARG A 6 8.933 1.573 -10.133 1.00 15.33 N ATOM 109 NH2 ARG A 6 7.377 2.792 -8.965 1.00 64.50 N ATOM 0 H ARG A 6 9.262 -3.301 -5.886 1.00 1.34 H new ATOM 0 HA ARG A 6 10.498 -2.382 -8.298 1.00 24.10 H new ATOM 0 HB2 ARG A 6 10.999 -1.813 -5.351 1.00 2.21 H new ATOM 0 HB3 ARG A 6 11.793 -0.962 -6.661 1.00 2.21 H new ATOM 0 HG2 ARG A 6 8.795 -1.016 -6.148 1.00 50.02 H new ATOM 0 HG3 ARG A 6 9.875 0.309 -5.760 1.00 50.02 H new ATOM 0 HD2 ARG A 6 10.495 0.411 -8.229 1.00 20.42 H new ATOM 0 HD3 ARG A 6 9.228 -0.760 -8.534 1.00 20.42 H new ATOM 0 HE ARG A 6 8.039 1.340 -7.057 1.00 32.41 H new ATOM 0 HH11 ARG A 6 9.634 0.832 -10.165 1.00 15.33 H new ATOM 0 HH12 ARG A 6 8.728 2.118 -10.970 1.00 15.33 H new ATOM 0 HH21 ARG A 6 6.879 2.990 -8.097 1.00 64.50 H new ATOM 0 HH22 ARG A 6 7.175 3.335 -9.804 1.00 64.50 H new ATOM 123 N ILE A 7 12.166 -4.383 -6.294 1.00 52.14 N ATOM 124 CA ILE A 7 13.356 -5.219 -6.192 1.00 13.51 C ATOM 125 C ILE A 7 13.276 -6.408 -7.143 1.00 34.03 C ATOM 126 O ILE A 7 14.155 -6.608 -7.981 1.00 1.31 O ATOM 127 CB ILE A 7 13.558 -5.736 -4.756 1.00 31.43 C ATOM 128 CG1 ILE A 7 13.693 -4.564 -3.782 1.00 25.01 C ATOM 129 CG2 ILE A 7 14.783 -6.636 -4.684 1.00 41.55 C ATOM 130 CD1 ILE A 7 12.368 -4.056 -3.259 1.00 71.32 C ATOM 0 H ILE A 7 11.489 -4.519 -5.543 1.00 52.14 H new ATOM 0 HA ILE A 7 14.206 -4.594 -6.467 1.00 13.51 H new ATOM 0 HB ILE A 7 12.684 -6.322 -4.471 1.00 31.43 H new ATOM 0 HG12 ILE A 7 14.313 -4.872 -2.940 1.00 25.01 H new ATOM 0 HG13 ILE A 7 14.215 -3.747 -4.280 1.00 25.01 H new ATOM 0 HG21 ILE A 7 14.912 -6.993 -3.662 1.00 41.55 H new ATOM 0 HG22 ILE A 7 14.649 -7.487 -5.352 1.00 41.55 H new ATOM 0 HG23 ILE A 7 15.666 -6.073 -4.986 1.00 41.55 H new ATOM 0 HD11 ILE A 7 12.541 -3.226 -2.575 1.00 71.32 H new ATOM 0 HD12 ILE A 7 11.754 -3.717 -4.093 1.00 71.32 H new ATOM 0 HD13 ILE A 7 11.853 -4.859 -2.732 1.00 71.32 H new ATOM 142 N LYS A 8 12.214 -7.196 -7.008 1.00 51.51 N ATOM 143 CA LYS A 8 12.015 -8.365 -7.857 1.00 3.54 C ATOM 144 C LYS A 8 12.133 -7.993 -9.331 1.00 53.23 C ATOM 145 O LYS A 8 12.557 -8.805 -10.154 1.00 14.30 O ATOM 146 CB LYS A 8 10.646 -8.991 -7.585 1.00 14.30 C ATOM 147 CG LYS A 8 9.488 -8.199 -8.169 1.00 3.34 C ATOM 148 CD LYS A 8 9.097 -8.714 -9.543 1.00 71.43 C ATOM 149 CE LYS A 8 8.030 -9.794 -9.450 1.00 71.45 C ATOM 150 NZ LYS A 8 8.097 -10.741 -10.598 1.00 41.55 N ATOM 0 H LYS A 8 11.478 -7.046 -6.318 1.00 51.51 H new ATOM 0 HA LYS A 8 12.793 -9.091 -7.621 1.00 3.54 H new ATOM 0 HB2 LYS A 8 10.629 -10.000 -7.996 1.00 14.30 H new ATOM 0 HB3 LYS A 8 10.506 -9.083 -6.508 1.00 14.30 H new ATOM 0 HG2 LYS A 8 8.630 -8.260 -7.499 1.00 3.34 H new ATOM 0 HG3 LYS A 8 9.764 -7.147 -8.239 1.00 3.34 H new ATOM 0 HD2 LYS A 8 8.728 -7.888 -10.151 1.00 71.43 H new ATOM 0 HD3 LYS A 8 9.977 -9.113 -10.047 1.00 71.43 H new ATOM 0 HE2 LYS A 8 8.151 -10.345 -8.517 1.00 71.45 H new ATOM 0 HE3 LYS A 8 7.045 -9.329 -9.420 1.00 71.45 H new ATOM 0 HZ1 LYS A 8 7.354 -11.462 -10.497 1.00 41.55 H new ATOM 0 HZ2 LYS A 8 7.956 -10.220 -11.487 1.00 41.55 H new ATOM 0 HZ3 LYS A 8 9.028 -11.204 -10.612 1.00 41.55 H new ATOM 164 N ASP A 9 11.756 -6.761 -9.658 1.00 21.50 N ATOM 165 CA ASP A 9 11.822 -6.281 -11.033 1.00 73.44 C ATOM 166 C ASP A 9 13.195 -5.690 -11.338 1.00 14.14 C ATOM 167 O ASP A 9 13.650 -5.708 -12.481 1.00 64.12 O ATOM 168 CB ASP A 9 10.735 -5.235 -11.283 1.00 51.32 C ATOM 169 CG ASP A 9 10.545 -4.938 -12.758 1.00 12.02 C ATOM 170 OD1 ASP A 9 11.245 -5.561 -13.584 1.00 13.13 O ATOM 171 OD2 ASP A 9 9.696 -4.083 -13.086 1.00 34.51 O ATOM 0 H ASP A 9 11.402 -6.077 -8.989 1.00 21.50 H new ATOM 0 HA ASP A 9 11.657 -7.130 -11.696 1.00 73.44 H new ATOM 0 HB2 ASP A 9 9.793 -5.586 -10.862 1.00 51.32 H new ATOM 0 HB3 ASP A 9 10.994 -4.314 -10.760 1.00 51.32 H new ATOM 176 N PHE A 10 13.849 -5.165 -10.307 1.00 15.22 N ATOM 177 CA PHE A 10 15.169 -4.566 -10.464 1.00 53.50 C ATOM 178 C PHE A 10 16.175 -5.592 -10.976 1.00 75.32 C ATOM 179 O PHE A 10 16.980 -5.301 -11.862 1.00 20.35 O ATOM 180 CB PHE A 10 15.650 -3.984 -9.133 1.00 53.52 C ATOM 181 CG PHE A 10 15.770 -2.486 -9.142 1.00 63.43 C ATOM 182 CD1 PHE A 10 16.923 -1.868 -8.685 1.00 61.32 C ATOM 183 CD2 PHE A 10 14.731 -1.697 -9.608 1.00 62.34 C ATOM 184 CE1 PHE A 10 17.036 -0.491 -8.692 1.00 2.12 C ATOM 185 CE2 PHE A 10 14.839 -0.319 -9.618 1.00 32.32 C ATOM 186 CZ PHE A 10 15.993 0.285 -9.160 1.00 23.52 C ATOM 0 H PHE A 10 13.486 -5.142 -9.354 1.00 15.22 H new ATOM 0 HA PHE A 10 15.091 -3.763 -11.197 1.00 53.50 H new ATOM 0 HB2 PHE A 10 14.958 -4.280 -8.345 1.00 53.52 H new ATOM 0 HB3 PHE A 10 16.619 -4.417 -8.885 1.00 53.52 H new ATOM 0 HD1 PHE A 10 17.742 -2.469 -8.319 1.00 61.32 H new ATOM 0 HD2 PHE A 10 13.826 -2.164 -9.968 1.00 62.34 H new ATOM 0 HE1 PHE A 10 17.939 -0.021 -8.332 1.00 2.12 H new ATOM 0 HE2 PHE A 10 14.022 0.285 -9.984 1.00 32.32 H new ATOM 0 HZ PHE A 10 16.080 1.361 -9.168 1.00 23.52 H new ATOM 196 N LEU A 11 16.122 -6.794 -10.413 1.00 64.31 N ATOM 197 CA LEU A 11 17.029 -7.866 -10.811 1.00 52.34 C ATOM 198 C LEU A 11 16.836 -8.223 -12.282 1.00 25.33 C ATOM 199 O LEU A 11 15.916 -7.732 -12.935 1.00 35.42 O ATOM 200 CB LEU A 11 16.802 -9.102 -9.940 1.00 62.52 C ATOM 201 CG LEU A 11 17.707 -9.235 -8.715 1.00 21.22 C ATOM 202 CD1 LEU A 11 16.972 -8.795 -7.458 1.00 61.03 C ATOM 203 CD2 LEU A 11 18.203 -10.667 -8.571 1.00 3.52 C ATOM 0 H LEU A 11 15.461 -7.051 -9.680 1.00 64.31 H new ATOM 0 HA LEU A 11 18.052 -7.515 -10.672 1.00 52.34 H new ATOM 0 HB2 LEU A 11 15.766 -9.099 -9.603 1.00 62.52 H new ATOM 0 HB3 LEU A 11 16.932 -9.988 -10.561 1.00 62.52 H new ATOM 0 HG LEU A 11 18.571 -8.584 -8.853 1.00 21.22 H new ATOM 0 HD11 LEU A 11 17.632 -8.897 -6.596 1.00 61.03 H new ATOM 0 HD12 LEU A 11 16.667 -7.754 -7.561 1.00 61.03 H new ATOM 0 HD13 LEU A 11 16.090 -9.419 -7.315 1.00 61.03 H new ATOM 0 HD21 LEU A 11 18.846 -10.743 -7.694 1.00 3.52 H new ATOM 0 HD22 LEU A 11 17.351 -11.337 -8.456 1.00 3.52 H new ATOM 0 HD23 LEU A 11 18.768 -10.948 -9.460 1.00 3.52 H new ATOM 215 N ARG A 12 17.710 -9.083 -12.796 1.00 4.34 N ATOM 216 CA ARG A 12 17.636 -9.507 -14.188 1.00 40.14 C ATOM 217 C ARG A 12 16.249 -10.051 -14.518 1.00 21.33 C ATOM 218 O ARG A 12 15.568 -10.604 -13.654 1.00 74.12 O ATOM 219 CB ARG A 12 18.695 -10.572 -14.476 1.00 64.25 C ATOM 220 CG ARG A 12 20.103 -10.154 -14.083 1.00 13.11 C ATOM 221 CD ARG A 12 21.153 -10.978 -14.810 1.00 70.54 C ATOM 222 NE ARG A 12 20.984 -12.410 -14.577 1.00 35.15 N ATOM 223 CZ ARG A 12 21.269 -13.005 -13.424 1.00 34.23 C ATOM 224 NH1 ARG A 12 21.734 -12.296 -12.405 1.00 3.30 N ATOM 225 NH2 ARG A 12 21.088 -14.313 -13.288 1.00 15.41 N ATOM 0 H ARG A 12 18.477 -9.499 -12.269 1.00 4.34 H new ATOM 0 HA ARG A 12 17.825 -8.637 -14.817 1.00 40.14 H new ATOM 0 HB2 ARG A 12 18.434 -11.485 -13.942 1.00 64.25 H new ATOM 0 HB3 ARG A 12 18.679 -10.809 -15.540 1.00 64.25 H new ATOM 0 HG2 ARG A 12 20.247 -9.098 -14.310 1.00 13.11 H new ATOM 0 HG3 ARG A 12 20.230 -10.269 -13.007 1.00 13.11 H new ATOM 0 HD2 ARG A 12 21.096 -10.776 -15.880 1.00 70.54 H new ATOM 0 HD3 ARG A 12 22.146 -10.672 -14.480 1.00 70.54 H new ATOM 0 HE ARG A 12 20.628 -12.984 -15.341 1.00 35.15 H new ATOM 0 HH11 ARG A 12 21.874 -11.291 -12.505 1.00 3.30 H new ATOM 0 HH12 ARG A 12 21.952 -12.756 -11.521 1.00 3.30 H new ATOM 0 HH21 ARG A 12 20.730 -14.862 -14.069 1.00 15.41 H new ATOM 0 HH22 ARG A 12 21.307 -14.769 -12.402 1.00 15.41 H new TER 239 ARG A 12