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+ -127:sc= -0.271 (180deg=-1.43!) 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 2.020 0.871 -3.826 1.00 40.25 N ATOM 2 CA LYS A 1 2.522 0.832 -2.458 1.00 50.41 C ATOM 3 C LYS A 1 3.602 -0.234 -2.305 1.00 2.42 C ATOM 4 O LYS A 1 4.736 0.068 -1.931 1.00 71.53 O ATOM 5 CB LYS A 1 1.377 0.558 -1.481 1.00 30.44 C ATOM 6 CG LYS A 1 0.775 1.816 -0.880 1.00 32.01 C ATOM 7 CD LYS A 1 -0.207 2.475 -1.834 1.00 72.32 C ATOM 8 CE LYS A 1 -0.204 3.988 -1.680 1.00 74.11 C ATOM 9 NZ LYS A 1 0.754 4.639 -2.615 1.00 65.12 N ATOM 0 H1 LYS A 1 2.078 1.844 -4.190 1.00 40.25 H new ATOM 0 H2 LYS A 1 2.593 0.243 -4.424 1.00 40.25 H new ATOM 0 H3 LYS A 1 1.029 0.555 -3.841 1.00 40.25 H new ATOM 0 HA LYS A 1 2.961 1.803 -2.230 1.00 50.41 H new ATOM 0 HB2 LYS A 1 0.595 0.002 -1.998 1.00 30.44 H new ATOM 0 HB3 LYS A 1 1.742 -0.080 -0.676 1.00 30.44 H new ATOM 0 HG2 LYS A 1 0.267 1.568 0.052 1.00 32.01 H new ATOM 0 HG3 LYS A 1 1.571 2.519 -0.633 1.00 32.01 H new ATOM 0 HD2 LYS A 1 0.049 2.212 -2.860 1.00 72.32 H new ATOM 0 HD3 LYS A 1 -1.210 2.091 -1.648 1.00 72.32 H new ATOM 0 HE2 LYS A 1 -1.207 4.373 -1.862 1.00 74.11 H new ATOM 0 HE3 LYS A 1 0.056 4.248 -0.654 1.00 74.11 H new ATOM 0 HZ1 LYS A 1 0.726 5.670 -2.479 1.00 65.12 H new ATOM 0 HZ2 LYS A 1 1.715 4.291 -2.425 1.00 65.12 H new ATOM 0 HZ3 LYS A 1 0.491 4.412 -3.595 1.00 65.12 H new ATOM 23 N ARG A 2 3.243 -1.479 -2.597 1.00 23.52 N ATOM 24 CA ARG A 2 4.182 -2.590 -2.491 1.00 44.34 C ATOM 25 C ARG A 2 5.471 -2.285 -3.250 1.00 23.35 C ATOM 26 O ARG A 2 5.466 -2.152 -4.474 1.00 21.03 O ATOM 27 CB ARG A 2 3.551 -3.873 -3.033 1.00 75.22 C ATOM 28 CG ARG A 2 3.582 -5.030 -2.048 1.00 72.30 C ATOM 29 CD ARG A 2 2.736 -4.738 -0.819 1.00 33.33 C ATOM 30 NE ARG A 2 1.899 -5.876 -0.447 1.00 64.40 N ATOM 31 CZ ARG A 2 1.376 -6.039 0.763 1.00 75.42 C ATOM 32 NH1 ARG A 2 1.600 -5.142 1.712 1.00 1.15 N ATOM 33 NH2 ARG A 2 0.625 -7.102 1.024 1.00 13.33 N ATOM 0 H ARG A 2 2.309 -1.744 -2.909 1.00 23.52 H new ATOM 0 HA ARG A 2 4.424 -2.730 -1.437 1.00 44.34 H new ATOM 0 HB2 ARG A 2 2.516 -3.670 -3.310 1.00 75.22 H new ATOM 0 HB3 ARG A 2 4.073 -4.168 -3.943 1.00 75.22 H new ATOM 0 HG2 ARG A 2 3.217 -5.934 -2.536 1.00 72.30 H new ATOM 0 HG3 ARG A 2 4.611 -5.224 -1.745 1.00 72.30 H new ATOM 0 HD2 ARG A 2 3.387 -4.479 0.016 1.00 33.33 H new ATOM 0 HD3 ARG A 2 2.104 -3.871 -1.012 1.00 33.33 H new ATOM 0 HE ARG A 2 1.706 -6.584 -1.155 1.00 64.40 H new ATOM 0 HH11 ARG A 2 2.175 -4.323 1.514 1.00 1.15 H new ATOM 0 HH12 ARG A 2 1.197 -5.270 2.640 1.00 1.15 H new ATOM 0 HH21 ARG A 2 0.450 -7.794 0.295 1.00 13.33 H new ATOM 0 HH22 ARG A 2 0.223 -7.227 1.953 1.00 13.33 H new ATOM 47 N ILE A 3 6.572 -2.176 -2.514 1.00 64.20 N ATOM 48 CA ILE A 3 7.868 -1.888 -3.117 1.00 72.30 C ATOM 49 C ILE A 3 8.680 -3.164 -3.310 1.00 61.22 C ATOM 50 O ILE A 3 9.800 -3.129 -3.821 1.00 32.02 O ATOM 51 CB ILE A 3 8.681 -0.900 -2.260 1.00 32.44 C ATOM 52 CG1 ILE A 3 8.426 -1.152 -0.772 1.00 75.32 C ATOM 53 CG2 ILE A 3 8.330 0.534 -2.627 1.00 73.55 C ATOM 54 CD1 ILE A 3 8.734 -2.568 -0.337 1.00 45.24 C ATOM 0 H ILE A 3 6.593 -2.283 -1.500 1.00 64.20 H new ATOM 0 HA ILE A 3 7.670 -1.435 -4.089 1.00 72.30 H new ATOM 0 HB ILE A 3 9.741 -1.056 -2.460 1.00 32.44 H new ATOM 0 HG12 ILE A 3 9.031 -0.461 -0.186 1.00 75.32 H new ATOM 0 HG13 ILE A 3 7.382 -0.931 -0.548 1.00 75.32 H new ATOM 0 HG21 ILE A 3 8.913 1.220 -2.012 1.00 73.55 H new ATOM 0 HG22 ILE A 3 8.558 0.706 -3.679 1.00 73.55 H new ATOM 0 HG23 ILE A 3 7.268 0.704 -2.453 1.00 73.55 H new ATOM 0 HD11 ILE A 3 8.530 -2.674 0.729 1.00 45.24 H new ATOM 0 HD12 ILE A 3 8.110 -3.265 -0.897 1.00 45.24 H new ATOM 0 HD13 ILE A 3 9.784 -2.787 -0.529 1.00 45.24 H new ATOM 66 N VAL A 4 8.108 -4.292 -2.900 1.00 14.41 N ATOM 67 CA VAL A 4 8.777 -5.580 -3.030 1.00 71.42 C ATOM 68 C VAL A 4 8.943 -5.968 -4.495 1.00 40.44 C ATOM 69 O VAL A 4 9.923 -6.612 -4.869 1.00 54.24 O ATOM 70 CB VAL A 4 8.000 -6.693 -2.302 1.00 14.34 C ATOM 71 CG1 VAL A 4 6.614 -6.859 -2.906 1.00 35.44 C ATOM 72 CG2 VAL A 4 8.772 -8.002 -2.351 1.00 5.05 C ATOM 0 H VAL A 4 7.182 -4.339 -2.475 1.00 14.41 H new ATOM 0 HA VAL A 4 9.760 -5.473 -2.571 1.00 71.42 H new ATOM 0 HB VAL A 4 7.883 -6.406 -1.257 1.00 14.34 H new ATOM 0 HG11 VAL A 4 6.080 -7.650 -2.379 1.00 35.44 H new ATOM 0 HG12 VAL A 4 6.062 -5.924 -2.813 1.00 35.44 H new ATOM 0 HG13 VAL A 4 6.705 -7.123 -3.960 1.00 35.44 H new ATOM 0 HG21 VAL A 4 8.208 -8.777 -1.832 1.00 5.05 H new ATOM 0 HG22 VAL A 4 8.922 -8.297 -3.389 1.00 5.05 H new ATOM 0 HG23 VAL A 4 9.740 -7.872 -1.867 1.00 5.05 H new ATOM 82 N GLN A 5 7.979 -5.570 -5.320 1.00 4.22 N ATOM 83 CA GLN A 5 8.019 -5.876 -6.745 1.00 4.21 C ATOM 84 C GLN A 5 9.078 -5.036 -7.453 1.00 33.15 C ATOM 85 O GLN A 5 9.408 -5.285 -8.612 1.00 52.42 O ATOM 86 CB GLN A 5 6.649 -5.631 -7.379 1.00 61.12 C ATOM 87 CG GLN A 5 6.126 -4.219 -7.172 1.00 2.21 C ATOM 88 CD GLN A 5 5.055 -3.840 -8.176 1.00 2.24 C ATOM 89 OE1 GLN A 5 3.862 -3.884 -7.874 1.00 41.40 O ATOM 90 NE2 GLN A 5 5.476 -3.465 -9.378 1.00 3.53 N ATOM 0 H GLN A 5 7.162 -5.035 -5.026 1.00 4.22 H new ATOM 0 HA GLN A 5 8.281 -6.928 -6.858 1.00 4.21 H new ATOM 0 HB2 GLN A 5 6.711 -5.833 -8.448 1.00 61.12 H new ATOM 0 HB3 GLN A 5 5.933 -6.339 -6.962 1.00 61.12 H new ATOM 0 HG2 GLN A 5 5.721 -4.130 -6.164 1.00 2.21 H new ATOM 0 HG3 GLN A 5 6.954 -3.514 -7.247 1.00 2.21 H new ATOM 0 HE21 GLN A 5 6.475 -3.443 -9.585 1.00 3.53 H new ATOM 0 HE22 GLN A 5 4.801 -3.199 -10.095 1.00 3.53 H new ATOM 99 N ARG A 6 9.606 -4.041 -6.747 1.00 34.20 N ATOM 100 CA ARG A 6 10.626 -3.164 -7.308 1.00 54.34 C ATOM 101 C ARG A 6 12.004 -3.812 -7.229 1.00 65.41 C ATOM 102 O ARG A 6 12.868 -3.562 -8.070 1.00 42.12 O ATOM 103 CB ARG A 6 10.638 -1.823 -6.571 1.00 74.41 C ATOM 104 CG ARG A 6 9.324 -1.064 -6.666 1.00 21.53 C ATOM 105 CD ARG A 6 9.196 -0.337 -7.995 1.00 14.33 C ATOM 106 NE ARG A 6 10.154 0.759 -8.114 1.00 20.22 N ATOM 107 CZ ARG A 6 10.009 1.931 -7.507 1.00 53.51 C ATOM 108 NH1 ARG A 6 8.950 2.159 -6.742 1.00 52.45 N ATOM 109 NH2 ARG A 6 10.924 2.879 -7.664 1.00 42.12 N ATOM 0 H ARG A 6 9.344 -3.823 -5.786 1.00 34.20 H new ATOM 0 HA ARG A 6 10.384 -2.992 -8.357 1.00 54.34 H new ATOM 0 HB2 ARG A 6 10.872 -1.997 -5.521 1.00 74.41 H new ATOM 0 HB3 ARG A 6 11.437 -1.202 -6.977 1.00 74.41 H new ATOM 0 HG2 ARG A 6 8.492 -1.758 -6.548 1.00 21.53 H new ATOM 0 HG3 ARG A 6 9.258 -0.345 -5.849 1.00 21.53 H new ATOM 0 HD2 ARG A 6 9.350 -1.043 -8.811 1.00 14.33 H new ATOM 0 HD3 ARG A 6 8.184 0.054 -8.098 1.00 14.33 H new ATOM 0 HE ARG A 6 10.980 0.616 -8.695 1.00 20.22 H new ATOM 0 HH11 ARG A 6 8.244 1.433 -6.619 1.00 52.45 H new ATOM 0 HH12 ARG A 6 8.841 3.060 -6.277 1.00 52.45 H new ATOM 0 HH21 ARG A 6 11.740 2.708 -8.252 1.00 42.12 H new ATOM 0 HH22 ARG A 6 10.811 3.779 -7.197 1.00 42.12 H new ATOM 123 N ILE A 7 12.203 -4.646 -6.213 1.00 50.34 N ATOM 124 CA ILE A 7 13.476 -5.330 -6.025 1.00 61.22 C ATOM 125 C ILE A 7 13.473 -6.695 -6.706 1.00 15.31 C ATOM 126 O ILE A 7 14.341 -6.994 -7.526 1.00 31.43 O ATOM 127 CB ILE A 7 13.800 -5.515 -4.531 1.00 21.30 C ATOM 128 CG1 ILE A 7 13.882 -4.157 -3.832 1.00 55.52 C ATOM 129 CG2 ILE A 7 15.103 -6.282 -4.363 1.00 21.43 C ATOM 130 CD1 ILE A 7 12.571 -3.712 -3.221 1.00 23.02 C ATOM 0 H ILE A 7 11.499 -4.864 -5.508 1.00 50.34 H new ATOM 0 HA ILE A 7 14.242 -4.702 -6.480 1.00 61.22 H new ATOM 0 HB ILE A 7 12.999 -6.092 -4.070 1.00 21.30 H new ATOM 0 HG12 ILE A 7 14.640 -4.205 -3.050 1.00 55.52 H new ATOM 0 HG13 ILE A 7 14.212 -3.407 -4.551 1.00 55.52 H new ATOM 0 HG21 ILE A 7 15.319 -6.405 -3.302 1.00 21.43 H new ATOM 0 HG22 ILE A 7 15.011 -7.262 -4.830 1.00 21.43 H new ATOM 0 HG23 ILE A 7 15.914 -5.729 -4.836 1.00 21.43 H new ATOM 0 HD11 ILE A 7 12.703 -2.742 -2.743 1.00 23.02 H new ATOM 0 HD12 ILE A 7 11.815 -3.632 -4.002 1.00 23.02 H new ATOM 0 HD13 ILE A 7 12.249 -4.442 -2.478 1.00 23.02 H new ATOM 142 N LYS A 8 12.488 -7.519 -6.362 1.00 45.42 N ATOM 143 CA LYS A 8 12.368 -8.851 -6.942 1.00 22.24 C ATOM 144 C LYS A 8 12.392 -8.786 -8.465 1.00 64.23 C ATOM 145 O LYS A 8 12.883 -9.701 -9.127 1.00 41.13 O ATOM 146 CB LYS A 8 11.075 -9.520 -6.470 1.00 22.25 C ATOM 147 CG LYS A 8 9.828 -8.975 -7.143 1.00 15.04 C ATOM 148 CD LYS A 8 9.460 -9.784 -8.376 1.00 5.54 C ATOM 149 CE LYS A 8 8.450 -10.872 -8.048 1.00 12.11 C ATOM 150 NZ LYS A 8 8.117 -11.698 -9.242 1.00 5.24 N ATOM 0 H LYS A 8 11.762 -7.287 -5.684 1.00 45.42 H new ATOM 0 HA LYS A 8 13.220 -9.443 -6.608 1.00 22.24 H new ATOM 0 HB2 LYS A 8 11.141 -10.592 -6.658 1.00 22.25 H new ATOM 0 HB3 LYS A 8 10.982 -9.391 -5.392 1.00 22.25 H new ATOM 0 HG2 LYS A 8 8.997 -8.988 -6.437 1.00 15.04 H new ATOM 0 HG3 LYS A 8 9.991 -7.935 -7.425 1.00 15.04 H new ATOM 0 HD2 LYS A 8 9.048 -9.122 -9.137 1.00 5.54 H new ATOM 0 HD3 LYS A 8 10.358 -10.235 -8.798 1.00 5.54 H new ATOM 0 HE2 LYS A 8 8.849 -11.514 -7.263 1.00 12.11 H new ATOM 0 HE3 LYS A 8 7.540 -10.417 -7.656 1.00 12.11 H new ATOM 0 HZ1 LYS A 8 7.426 -12.428 -8.977 1.00 5.24 H new ATOM 0 HZ2 LYS A 8 7.712 -11.090 -9.983 1.00 5.24 H new ATOM 0 HZ3 LYS A 8 8.980 -12.153 -9.601 1.00 5.24 H new ATOM 164 N ASP A 9 11.861 -7.700 -9.015 1.00 3.30 N ATOM 165 CA ASP A 9 11.825 -7.514 -10.461 1.00 75.50 C ATOM 166 C ASP A 9 13.119 -6.880 -10.961 1.00 14.34 C ATOM 167 O ASP A 9 13.502 -7.055 -12.117 1.00 62.33 O ATOM 168 CB ASP A 9 10.630 -6.644 -10.855 1.00 31.41 C ATOM 169 CG ASP A 9 10.341 -6.697 -12.342 1.00 74.12 C ATOM 170 OD1 ASP A 9 9.758 -7.703 -12.797 1.00 71.15 O ATOM 171 OD2 ASP A 9 10.698 -5.733 -13.051 1.00 12.30 O ATOM 0 H ASP A 9 11.449 -6.935 -8.481 1.00 3.30 H new ATOM 0 HA ASP A 9 11.720 -8.494 -10.926 1.00 75.50 H new ATOM 0 HB2 ASP A 9 9.748 -6.972 -10.305 1.00 31.41 H new ATOM 0 HB3 ASP A 9 10.823 -5.612 -10.562 1.00 31.41 H new ATOM 176 N PHE A 10 13.787 -6.141 -10.082 1.00 10.55 N ATOM 177 CA PHE A 10 15.037 -5.478 -10.434 1.00 1.52 C ATOM 178 C PHE A 10 16.114 -6.499 -10.786 1.00 62.40 C ATOM 179 O PHE A 10 16.844 -6.337 -11.765 1.00 72.22 O ATOM 180 CB PHE A 10 15.514 -4.595 -9.279 1.00 0.34 C ATOM 181 CG PHE A 10 15.593 -3.137 -9.631 1.00 51.13 C ATOM 182 CD1 PHE A 10 16.749 -2.413 -9.388 1.00 65.54 C ATOM 183 CD2 PHE A 10 14.511 -2.490 -10.206 1.00 71.03 C ATOM 184 CE1 PHE A 10 16.824 -1.072 -9.711 1.00 43.33 C ATOM 185 CE2 PHE A 10 14.580 -1.148 -10.532 1.00 21.43 C ATOM 186 CZ PHE A 10 15.739 -0.439 -10.285 1.00 12.32 C ATOM 0 H PHE A 10 13.484 -5.986 -9.121 1.00 10.55 H new ATOM 0 HA PHE A 10 14.854 -4.853 -11.308 1.00 1.52 H new ATOM 0 HB2 PHE A 10 14.838 -4.720 -8.433 1.00 0.34 H new ATOM 0 HB3 PHE A 10 16.497 -4.936 -8.954 1.00 0.34 H new ATOM 0 HD1 PHE A 10 17.601 -2.903 -8.941 1.00 65.54 H new ATOM 0 HD2 PHE A 10 13.603 -3.041 -10.402 1.00 71.03 H new ATOM 0 HE1 PHE A 10 17.731 -0.519 -9.515 1.00 43.33 H new ATOM 0 HE2 PHE A 10 13.729 -0.655 -10.979 1.00 21.43 H new ATOM 0 HZ PHE A 10 15.797 0.609 -10.540 1.00 12.32 H new ATOM 196 N LEU A 11 16.208 -7.552 -9.981 1.00 3.10 N ATOM 197 CA LEU A 11 17.196 -8.601 -10.206 1.00 64.30 C ATOM 198 C LEU A 11 16.936 -9.321 -11.526 1.00 12.35 C ATOM 199 O LEU A 11 15.915 -9.094 -12.176 1.00 65.43 O ATOM 200 CB LEU A 11 17.175 -9.605 -9.052 1.00 21.01 C ATOM 201 CG LEU A 11 18.064 -9.269 -7.854 1.00 14.04 C ATOM 202 CD1 LEU A 11 17.231 -8.703 -6.714 1.00 0.21 C ATOM 203 CD2 LEU A 11 18.830 -10.501 -7.396 1.00 31.43 C ATOM 0 H LEU A 11 15.612 -7.702 -9.167 1.00 3.10 H new ATOM 0 HA LEU A 11 18.180 -8.134 -10.256 1.00 64.30 H new ATOM 0 HB2 LEU A 11 16.148 -9.703 -8.701 1.00 21.01 H new ATOM 0 HB3 LEU A 11 17.474 -10.579 -9.439 1.00 21.01 H new ATOM 0 HG LEU A 11 18.785 -8.511 -8.162 1.00 14.04 H new ATOM 0 HD11 LEU A 11 17.880 -8.470 -5.870 1.00 0.21 H new ATOM 0 HD12 LEU A 11 16.728 -7.795 -7.047 1.00 0.21 H new ATOM 0 HD13 LEU A 11 16.487 -9.438 -6.407 1.00 0.21 H new ATOM 0 HD21 LEU A 11 19.457 -10.243 -6.543 1.00 31.43 H new ATOM 0 HD22 LEU A 11 18.125 -11.280 -7.106 1.00 31.43 H new ATOM 0 HD23 LEU A 11 19.457 -10.863 -8.211 1.00 31.43 H new ATOM 215 N ARG A 12 17.864 -10.190 -11.913 1.00 53.42 N ATOM 216 CA ARG A 12 17.734 -10.943 -13.154 1.00 72.24 C ATOM 217 C ARG A 12 17.230 -12.357 -12.882 1.00 32.43 C ATOM 218 O ARG A 12 17.655 -13.004 -11.925 1.00 22.54 O ATOM 219 CB ARG A 12 19.077 -11.001 -13.884 1.00 2.20 C ATOM 220 CG ARG A 12 19.450 -9.701 -14.578 1.00 12.23 C ATOM 221 CD ARG A 12 20.583 -9.904 -15.571 1.00 61.30 C ATOM 222 NE ARG A 12 20.901 -8.678 -16.298 1.00 33.11 N ATOM 223 CZ ARG A 12 21.671 -8.643 -17.379 1.00 62.54 C ATOM 224 NH1 ARG A 12 22.200 -9.762 -17.857 1.00 54.20 N ATOM 225 NH2 ARG A 12 21.914 -7.488 -17.986 1.00 21.52 N ATOM 0 H ARG A 12 18.714 -10.390 -11.385 1.00 53.42 H new ATOM 0 HA ARG A 12 17.007 -10.431 -13.785 1.00 72.24 H new ATOM 0 HB2 ARG A 12 19.859 -11.259 -13.169 1.00 2.20 H new ATOM 0 HB3 ARG A 12 19.045 -11.801 -14.623 1.00 2.20 H new ATOM 0 HG2 ARG A 12 18.578 -9.301 -15.096 1.00 12.23 H new ATOM 0 HG3 ARG A 12 19.746 -8.962 -13.833 1.00 12.23 H new ATOM 0 HD2 ARG A 12 21.470 -10.252 -15.042 1.00 61.30 H new ATOM 0 HD3 ARG A 12 20.308 -10.685 -16.280 1.00 61.30 H new ATOM 0 HE ARG A 12 20.510 -7.800 -15.956 1.00 33.11 H new ATOM 0 HH11 ARG A 12 22.015 -10.652 -17.394 1.00 54.20 H new ATOM 0 HH12 ARG A 12 22.791 -9.732 -18.688 1.00 54.20 H new ATOM 0 HH21 ARG A 12 21.509 -6.625 -17.622 1.00 21.52 H new ATOM 0 HH22 ARG A 12 22.506 -7.463 -18.816 1.00 21.52 H new TER 239 ARG A 12