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+ -157:sc= -0.0679 (180deg=-0.409) 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 2.366 1.213 -4.311 1.00 12.12 N ATOM 2 CA LYS A 1 2.676 1.076 -2.893 1.00 13.24 C ATOM 3 C LYS A 1 3.711 -0.021 -2.665 1.00 50.33 C ATOM 4 O LYS A 1 4.830 0.250 -2.231 1.00 5.04 O ATOM 5 CB LYS A 1 1.404 0.765 -2.099 1.00 65.35 C ATOM 6 CG LYS A 1 0.653 2.004 -1.644 1.00 21.54 C ATOM 7 CD LYS A 1 1.269 2.599 -0.388 1.00 73.34 C ATOM 8 CE LYS A 1 0.969 4.085 -0.271 1.00 51.34 C ATOM 9 NZ LYS A 1 1.669 4.877 -1.321 1.00 31.51 N ATOM 0 H1 LYS A 1 1.660 1.965 -4.441 1.00 12.12 H new ATOM 0 H2 LYS A 1 3.231 1.457 -4.834 1.00 12.12 H new ATOM 0 H3 LYS A 1 1.985 0.315 -4.671 1.00 12.12 H new ATOM 0 HA LYS A 1 3.092 2.021 -2.545 1.00 13.24 H new ATOM 0 HB2 LYS A 1 0.742 0.155 -2.714 1.00 65.35 H new ATOM 0 HB3 LYS A 1 1.668 0.169 -1.225 1.00 65.35 H new ATOM 0 HG2 LYS A 1 0.659 2.748 -2.441 1.00 21.54 H new ATOM 0 HG3 LYS A 1 -0.390 1.749 -1.454 1.00 21.54 H new ATOM 0 HD2 LYS A 1 0.884 2.079 0.489 1.00 73.34 H new ATOM 0 HD3 LYS A 1 2.348 2.444 -0.402 1.00 73.34 H new ATOM 0 HE2 LYS A 1 -0.106 4.246 -0.351 1.00 51.34 H new ATOM 0 HE3 LYS A 1 1.272 4.440 0.714 1.00 51.34 H new ATOM 0 HZ1 LYS A 1 1.771 5.862 -1.003 1.00 31.51 H new ATOM 0 HZ2 LYS A 1 2.610 4.469 -1.494 1.00 31.51 H new ATOM 0 HZ3 LYS A 1 1.115 4.853 -2.201 1.00 31.51 H new ATOM 23 N ARG A 2 3.330 -1.259 -2.963 1.00 40.43 N ATOM 24 CA ARG A 2 4.226 -2.396 -2.791 1.00 51.24 C ATOM 25 C ARG A 2 5.565 -2.141 -3.477 1.00 61.51 C ATOM 26 O ARG A 2 5.634 -2.024 -4.701 1.00 24.21 O ATOM 27 CB ARG A 2 3.586 -3.666 -3.354 1.00 73.13 C ATOM 28 CG ARG A 2 3.528 -4.812 -2.358 1.00 30.24 C ATOM 29 CD ARG A 2 2.631 -4.478 -1.176 1.00 20.11 C ATOM 30 NE ARG A 2 1.430 -5.309 -1.148 1.00 40.54 N ATOM 31 CZ ARG A 2 1.404 -6.547 -0.668 1.00 53.14 C ATOM 32 NH1 ARG A 2 2.507 -7.095 -0.178 1.00 71.02 N ATOM 33 NH2 ARG A 2 0.272 -7.239 -0.678 1.00 32.43 N ATOM 0 H ARG A 2 2.407 -1.500 -3.325 1.00 40.43 H new ATOM 0 HA ARG A 2 4.403 -2.529 -1.724 1.00 51.24 H new ATOM 0 HB2 ARG A 2 2.575 -3.435 -3.689 1.00 73.13 H new ATOM 0 HB3 ARG A 2 4.147 -3.987 -4.232 1.00 73.13 H new ATOM 0 HG2 ARG A 2 3.158 -5.709 -2.855 1.00 30.24 H new ATOM 0 HG3 ARG A 2 4.533 -5.037 -2.001 1.00 30.24 H new ATOM 0 HD2 ARG A 2 3.188 -4.614 -0.249 1.00 20.11 H new ATOM 0 HD3 ARG A 2 2.344 -3.428 -1.224 1.00 20.11 H new ATOM 0 HE ARG A 2 0.564 -4.917 -1.517 1.00 40.54 H new ATOM 0 HH11 ARG A 2 3.379 -6.566 -0.169 1.00 71.02 H new ATOM 0 HH12 ARG A 2 2.484 -8.046 0.190 1.00 71.02 H new ATOM 0 HH21 ARG A 2 -0.578 -6.820 -1.054 1.00 32.43 H new ATOM 0 HH22 ARG A 2 0.252 -8.190 -0.309 1.00 32.43 H new ATOM 47 N ILE A 3 6.625 -2.057 -2.680 1.00 41.24 N ATOM 48 CA ILE A 3 7.961 -1.817 -3.211 1.00 4.03 C ATOM 49 C ILE A 3 8.743 -3.120 -3.343 1.00 15.03 C ATOM 50 O ILE A 3 9.888 -3.127 -3.794 1.00 1.25 O ATOM 51 CB ILE A 3 8.755 -0.844 -2.319 1.00 31.03 C ATOM 52 CG1 ILE A 3 8.407 -1.069 -0.846 1.00 13.22 C ATOM 53 CG2 ILE A 3 8.471 0.595 -2.722 1.00 3.30 C ATOM 54 CD1 ILE A 3 8.645 -2.488 -0.378 1.00 52.44 C ATOM 0 H ILE A 3 6.585 -2.152 -1.665 1.00 41.24 H new ATOM 0 HA ILE A 3 7.833 -1.371 -4.197 1.00 4.03 H new ATOM 0 HB ILE A 3 9.819 -1.036 -2.455 1.00 31.03 H new ATOM 0 HG12 ILE A 3 8.999 -0.389 -0.233 1.00 13.22 H new ATOM 0 HG13 ILE A 3 7.360 -0.813 -0.685 1.00 13.22 H new ATOM 0 HG21 ILE A 3 9.039 1.271 -2.083 1.00 3.30 H new ATOM 0 HG22 ILE A 3 8.764 0.746 -3.761 1.00 3.30 H new ATOM 0 HG23 ILE A 3 7.406 0.800 -2.611 1.00 3.30 H new ATOM 0 HD11 ILE A 3 8.377 -2.574 0.675 1.00 52.44 H new ATOM 0 HD12 ILE A 3 8.033 -3.172 -0.965 1.00 52.44 H new ATOM 0 HD13 ILE A 3 9.697 -2.742 -0.506 1.00 52.44 H new ATOM 66 N VAL A 4 8.114 -4.223 -2.948 1.00 3.13 N ATOM 67 CA VAL A 4 8.749 -5.533 -3.024 1.00 72.34 C ATOM 68 C VAL A 4 8.977 -5.950 -4.473 1.00 51.51 C ATOM 69 O VAL A 4 9.928 -6.668 -4.780 1.00 33.12 O ATOM 70 CB VAL A 4 7.901 -6.609 -2.320 1.00 24.31 C ATOM 71 CG1 VAL A 4 6.566 -6.786 -3.027 1.00 45.23 C ATOM 72 CG2 VAL A 4 8.659 -7.927 -2.257 1.00 41.10 C ATOM 0 H VAL A 4 7.166 -4.235 -2.572 1.00 3.13 H new ATOM 0 HA VAL A 4 9.710 -5.449 -2.517 1.00 72.34 H new ATOM 0 HB VAL A 4 7.703 -6.280 -1.300 1.00 24.31 H new ATOM 0 HG11 VAL A 4 5.982 -7.550 -2.515 1.00 45.23 H new ATOM 0 HG12 VAL A 4 6.020 -5.843 -3.015 1.00 45.23 H new ATOM 0 HG13 VAL A 4 6.738 -7.092 -4.059 1.00 45.23 H new ATOM 0 HG21 VAL A 4 8.045 -8.676 -1.757 1.00 41.10 H new ATOM 0 HG22 VAL A 4 8.889 -8.263 -3.268 1.00 41.10 H new ATOM 0 HG23 VAL A 4 9.586 -7.787 -1.701 1.00 41.10 H new ATOM 82 N GLN A 5 8.098 -5.493 -5.360 1.00 3.44 N ATOM 83 CA GLN A 5 8.204 -5.818 -6.777 1.00 23.20 C ATOM 84 C GLN A 5 9.338 -5.037 -7.432 1.00 4.52 C ATOM 85 O GLN A 5 9.748 -5.340 -8.553 1.00 12.54 O ATOM 86 CB GLN A 5 6.885 -5.519 -7.491 1.00 34.45 C ATOM 87 CG GLN A 5 6.398 -4.092 -7.297 1.00 71.31 C ATOM 88 CD GLN A 5 5.384 -3.675 -8.344 1.00 10.41 C ATOM 89 OE1 GLN A 5 5.640 -2.781 -9.151 1.00 64.14 O ATOM 90 NE2 GLN A 5 4.224 -4.321 -8.336 1.00 11.43 N ATOM 0 H GLN A 5 7.305 -4.897 -5.122 1.00 3.44 H new ATOM 0 HA GLN A 5 8.423 -6.882 -6.864 1.00 23.20 H new ATOM 0 HB2 GLN A 5 7.007 -5.711 -8.557 1.00 34.45 H new ATOM 0 HB3 GLN A 5 6.121 -6.207 -7.129 1.00 34.45 H new ATOM 0 HG2 GLN A 5 5.953 -3.995 -6.307 1.00 71.31 H new ATOM 0 HG3 GLN A 5 7.250 -3.413 -7.331 1.00 71.31 H new ATOM 0 HE21 GLN A 5 4.054 -5.056 -7.649 1.00 11.43 H new ATOM 0 HE22 GLN A 5 3.503 -4.083 -9.017 1.00 11.43 H new ATOM 99 N ARG A 6 9.841 -4.029 -6.725 1.00 63.53 N ATOM 100 CA ARG A 6 10.927 -3.203 -7.239 1.00 22.32 C ATOM 101 C ARG A 6 12.270 -3.911 -7.082 1.00 71.21 C ATOM 102 O ARG A 6 13.185 -3.711 -7.881 1.00 71.25 O ATOM 103 CB ARG A 6 10.960 -1.858 -6.512 1.00 42.40 C ATOM 104 CG ARG A 6 9.722 -1.008 -6.748 1.00 4.53 C ATOM 105 CD ARG A 6 9.862 -0.156 -8.000 1.00 13.23 C ATOM 106 NE ARG A 6 8.655 0.622 -8.270 1.00 4.04 N ATOM 107 CZ ARG A 6 8.457 1.304 -9.392 1.00 13.42 C ATOM 108 NH1 ARG A 6 9.380 1.304 -10.344 1.00 14.52 N ATOM 109 NH2 ARG A 6 7.333 1.988 -9.564 1.00 14.23 N ATOM 0 H ARG A 6 9.514 -3.765 -5.796 1.00 63.53 H new ATOM 0 HA ARG A 6 10.748 -3.031 -8.300 1.00 22.32 H new ATOM 0 HB2 ARG A 6 11.070 -2.035 -5.442 1.00 42.40 H new ATOM 0 HB3 ARG A 6 11.840 -1.301 -6.835 1.00 42.40 H new ATOM 0 HG2 ARG A 6 8.849 -1.653 -6.841 1.00 4.53 H new ATOM 0 HG3 ARG A 6 9.552 -0.364 -5.885 1.00 4.53 H new ATOM 0 HD2 ARG A 6 10.710 0.519 -7.886 1.00 13.23 H new ATOM 0 HD3 ARG A 6 10.078 -0.799 -8.854 1.00 13.23 H new ATOM 0 HE ARG A 6 7.925 0.642 -7.558 1.00 4.04 H new ATOM 0 HH11 ARG A 6 10.245 0.779 -10.216 1.00 14.52 H new ATOM 0 HH12 ARG A 6 9.225 1.829 -11.205 1.00 14.52 H new ATOM 0 HH21 ARG A 6 6.621 1.990 -8.834 1.00 14.23 H new ATOM 0 HH22 ARG A 6 7.182 2.512 -10.426 1.00 14.23 H new ATOM 123 N ILE A 7 12.380 -4.738 -6.048 1.00 12.23 N ATOM 124 CA ILE A 7 13.610 -5.475 -5.787 1.00 72.11 C ATOM 125 C ILE A 7 13.599 -6.829 -6.489 1.00 54.33 C ATOM 126 O ILE A 7 14.507 -7.151 -7.256 1.00 54.40 O ATOM 127 CB ILE A 7 13.826 -5.694 -4.278 1.00 70.10 C ATOM 128 CG1 ILE A 7 13.927 -4.350 -3.555 1.00 3.42 C ATOM 129 CG2 ILE A 7 15.076 -6.527 -4.037 1.00 43.24 C ATOM 130 CD1 ILE A 7 12.597 -3.829 -3.058 1.00 52.22 C ATOM 0 H ILE A 7 11.632 -4.914 -5.377 1.00 12.23 H new ATOM 0 HA ILE A 7 14.429 -4.871 -6.179 1.00 72.11 H new ATOM 0 HB ILE A 7 12.969 -6.237 -3.878 1.00 70.10 H new ATOM 0 HG12 ILE A 7 14.607 -4.452 -2.709 1.00 3.42 H new ATOM 0 HG13 ILE A 7 14.366 -3.616 -4.230 1.00 3.42 H new ATOM 0 HG21 ILE A 7 15.215 -6.673 -2.966 1.00 43.24 H new ATOM 0 HG22 ILE A 7 14.967 -7.496 -4.524 1.00 43.24 H new ATOM 0 HG23 ILE A 7 15.943 -6.010 -4.448 1.00 43.24 H new ATOM 0 HD11 ILE A 7 12.745 -2.873 -2.556 1.00 52.22 H new ATOM 0 HD12 ILE A 7 11.921 -3.694 -3.902 1.00 52.22 H new ATOM 0 HD13 ILE A 7 12.165 -4.544 -2.357 1.00 52.22 H new ATOM 142 N LYS A 8 12.563 -7.618 -6.224 1.00 25.23 N ATOM 143 CA LYS A 8 12.430 -8.937 -6.832 1.00 4.32 C ATOM 144 C LYS A 8 12.556 -8.851 -8.350 1.00 35.04 C ATOM 145 O LYS A 8 13.051 -9.776 -8.994 1.00 51.42 O ATOM 146 CB LYS A 8 11.085 -9.562 -6.455 1.00 2.52 C ATOM 147 CG LYS A 8 9.906 -8.964 -7.202 1.00 40.54 C ATOM 148 CD LYS A 8 9.593 -9.745 -8.467 1.00 70.51 C ATOM 149 CE LYS A 8 8.524 -10.799 -8.221 1.00 13.22 C ATOM 150 NZ LYS A 8 8.017 -11.383 -9.494 1.00 14.55 N ATOM 0 H LYS A 8 11.803 -7.367 -5.592 1.00 25.23 H new ATOM 0 HA LYS A 8 13.235 -9.567 -6.453 1.00 4.32 H new ATOM 0 HB2 LYS A 8 11.124 -10.633 -6.652 1.00 2.52 H new ATOM 0 HB3 LYS A 8 10.925 -9.441 -5.384 1.00 2.52 H new ATOM 0 HG2 LYS A 8 9.030 -8.954 -6.553 1.00 40.54 H new ATOM 0 HG3 LYS A 8 10.124 -7.927 -7.458 1.00 40.54 H new ATOM 0 HD2 LYS A 8 9.257 -9.060 -9.245 1.00 70.51 H new ATOM 0 HD3 LYS A 8 10.501 -10.224 -8.834 1.00 70.51 H new ATOM 0 HE2 LYS A 8 8.933 -11.592 -7.595 1.00 13.22 H new ATOM 0 HE3 LYS A 8 7.695 -10.354 -7.670 1.00 13.22 H new ATOM 0 HZ1 LYS A 8 7.290 -12.097 -9.283 1.00 14.55 H new ATOM 0 HZ2 LYS A 8 7.603 -10.630 -10.081 1.00 14.55 H new ATOM 0 HZ3 LYS A 8 8.803 -11.830 -10.008 1.00 14.55 H new ATOM 164 N ASP A 9 12.105 -7.736 -8.914 1.00 1.13 N ATOM 165 CA ASP A 9 12.169 -7.529 -10.356 1.00 1.42 C ATOM 166 C ASP A 9 13.515 -6.935 -10.760 1.00 61.52 C ATOM 167 O ASP A 9 13.968 -7.111 -11.891 1.00 62.54 O ATOM 168 CB ASP A 9 11.035 -6.609 -10.811 1.00 60.12 C ATOM 169 CG ASP A 9 10.828 -6.645 -12.313 1.00 1.04 C ATOM 170 OD1 ASP A 9 9.903 -7.350 -12.767 1.00 10.21 O ATOM 171 OD2 ASP A 9 11.592 -5.969 -13.034 1.00 11.14 O ATOM 0 H ASP A 9 11.691 -6.962 -8.395 1.00 1.13 H new ATOM 0 HA ASP A 9 12.058 -8.498 -10.843 1.00 1.42 H new ATOM 0 HB2 ASP A 9 10.111 -6.902 -10.313 1.00 60.12 H new ATOM 0 HB3 ASP A 9 11.254 -5.587 -10.502 1.00 60.12 H new ATOM 176 N PHE A 10 14.149 -6.231 -9.829 1.00 24.02 N ATOM 177 CA PHE A 10 15.443 -5.610 -10.089 1.00 12.32 C ATOM 178 C PHE A 10 16.498 -6.664 -10.408 1.00 25.32 C ATOM 179 O PHE A 10 17.221 -6.556 -11.400 1.00 31.04 O ATOM 180 CB PHE A 10 15.885 -4.778 -8.883 1.00 34.23 C ATOM 181 CG PHE A 10 16.032 -3.314 -9.185 1.00 71.44 C ATOM 182 CD1 PHE A 10 17.177 -2.628 -8.813 1.00 74.24 C ATOM 183 CD2 PHE A 10 15.025 -2.624 -9.841 1.00 61.45 C ATOM 184 CE1 PHE A 10 17.316 -1.281 -9.091 1.00 34.32 C ATOM 185 CE2 PHE A 10 15.159 -1.278 -10.122 1.00 14.32 C ATOM 186 CZ PHE A 10 16.305 -0.605 -9.745 1.00 34.00 C ATOM 0 H PHE A 10 13.788 -6.076 -8.888 1.00 24.02 H new ATOM 0 HA PHE A 10 15.336 -4.955 -10.954 1.00 12.32 H new ATOM 0 HB2 PHE A 10 15.159 -4.904 -8.080 1.00 34.23 H new ATOM 0 HB3 PHE A 10 16.837 -5.162 -8.516 1.00 34.23 H new ATOM 0 HD1 PHE A 10 17.970 -3.152 -8.300 1.00 74.24 H new ATOM 0 HD2 PHE A 10 14.126 -3.144 -10.136 1.00 61.45 H new ATOM 0 HE1 PHE A 10 18.214 -0.758 -8.797 1.00 34.32 H new ATOM 0 HE2 PHE A 10 14.368 -0.752 -10.636 1.00 14.32 H new ATOM 0 HZ PHE A 10 16.410 0.448 -9.961 1.00 34.00 H new ATOM 196 N LEU A 11 16.582 -7.684 -9.560 1.00 45.32 N ATOM 197 CA LEU A 11 17.550 -8.759 -9.750 1.00 51.02 C ATOM 198 C LEU A 11 17.384 -9.405 -11.122 1.00 34.12 C ATOM 199 O LEU A 11 16.450 -9.088 -11.859 1.00 44.44 O ATOM 200 CB LEU A 11 17.391 -9.814 -8.654 1.00 61.11 C ATOM 201 CG LEU A 11 18.185 -9.573 -7.370 1.00 3.20 C ATOM 202 CD1 LEU A 11 17.338 -8.828 -6.350 1.00 72.31 C ATOM 203 CD2 LEU A 11 18.681 -10.891 -6.794 1.00 31.23 C ATOM 0 H LEU A 11 15.992 -7.789 -8.735 1.00 45.32 H new ATOM 0 HA LEU A 11 18.550 -8.329 -9.690 1.00 51.02 H new ATOM 0 HB2 LEU A 11 16.334 -9.885 -8.396 1.00 61.11 H new ATOM 0 HB3 LEU A 11 17.685 -10.781 -9.063 1.00 61.11 H new ATOM 0 HG LEU A 11 19.051 -8.957 -7.612 1.00 3.20 H new ATOM 0 HD11 LEU A 11 17.920 -8.666 -5.443 1.00 72.31 H new ATOM 0 HD12 LEU A 11 17.034 -7.866 -6.763 1.00 72.31 H new ATOM 0 HD13 LEU A 11 16.452 -9.417 -6.112 1.00 72.31 H new ATOM 0 HD21 LEU A 11 19.244 -10.700 -5.880 1.00 31.23 H new ATOM 0 HD22 LEU A 11 17.829 -11.533 -6.568 1.00 31.23 H new ATOM 0 HD23 LEU A 11 19.325 -11.386 -7.520 1.00 31.23 H new ATOM 215 N ARG A 12 18.293 -10.314 -11.456 1.00 65.31 N ATOM 216 CA ARG A 12 18.247 -11.006 -12.739 1.00 31.03 C ATOM 217 C ARG A 12 17.906 -12.481 -12.549 1.00 22.23 C ATOM 218 O ARG A 12 18.222 -13.073 -11.516 1.00 71.25 O ATOM 219 CB ARG A 12 19.587 -10.870 -13.464 1.00 72.43 C ATOM 220 CG ARG A 12 19.829 -9.486 -14.043 1.00 12.12 C ATOM 221 CD ARG A 12 19.095 -9.297 -15.362 1.00 25.25 C ATOM 222 NE ARG A 12 19.248 -7.942 -15.884 1.00 3.13 N ATOM 223 CZ ARG A 12 18.993 -7.607 -17.144 1.00 4.34 C ATOM 224 NH1 ARG A 12 18.575 -8.523 -18.005 1.00 61.43 N ATOM 225 NH2 ARG A 12 19.156 -6.352 -17.544 1.00 24.05 N ATOM 0 H ARG A 12 19.071 -10.589 -10.856 1.00 65.31 H new ATOM 0 HA ARG A 12 17.466 -10.546 -13.344 1.00 31.03 H new ATOM 0 HB2 ARG A 12 20.392 -11.110 -12.769 1.00 72.43 H new ATOM 0 HB3 ARG A 12 19.631 -11.604 -14.269 1.00 72.43 H new ATOM 0 HG2 ARG A 12 19.500 -8.730 -13.331 1.00 12.12 H new ATOM 0 HG3 ARG A 12 20.898 -9.336 -14.196 1.00 12.12 H new ATOM 0 HD2 ARG A 12 19.473 -10.012 -16.093 1.00 25.25 H new ATOM 0 HD3 ARG A 12 18.036 -9.514 -15.222 1.00 25.25 H new ATOM 0 HE ARG A 12 19.568 -7.213 -15.247 1.00 3.13 H new ATOM 0 HH11 ARG A 12 18.448 -9.488 -17.701 1.00 61.43 H new ATOM 0 HH12 ARG A 12 18.380 -8.263 -18.972 1.00 61.43 H new ATOM 0 HH21 ARG A 12 19.477 -5.644 -16.884 1.00 24.05 H new ATOM 0 HH22 ARG A 12 18.960 -6.096 -18.512 1.00 24.05 H new TER 239 ARG A 12