USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 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 ARG N :NH3+ 160:sc= -0.88 (180deg=-1.63) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -136:sc= -0.0305 (180deg=-0.361) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.651 -0.167 0.516 1.00 72.53 N ATOM 2 CA ARG A 1 2.276 -0.123 -0.801 1.00 31.24 C ATOM 3 C ARG A 1 3.708 -0.647 -0.740 1.00 52.14 C ATOM 4 O ARG A 1 4.417 -0.434 0.244 1.00 61.50 O ATOM 5 CB ARG A 1 2.267 1.306 -1.345 1.00 52.42 C ATOM 6 CG ARG A 1 1.207 1.547 -2.408 1.00 32.33 C ATOM 7 CD ARG A 1 1.630 0.981 -3.754 1.00 74.33 C ATOM 8 NE ARG A 1 0.491 0.475 -4.517 1.00 44.33 N ATOM 9 CZ ARG A 1 0.592 -0.021 -5.745 1.00 61.41 C ATOM 10 NH1 ARG A 1 1.773 -0.080 -6.346 1.00 13.54 N ATOM 11 NH2 ARG A 1 -0.490 -0.462 -6.375 1.00 2.13 N ATOM 0 H1 ARG A 1 0.838 0.482 0.536 1.00 72.53 H new ATOM 0 H2 ARG A 1 1.326 -1.135 0.714 1.00 72.53 H new ATOM 0 H3 ARG A 1 2.342 0.121 1.238 1.00 72.53 H new ATOM 0 HA ARG A 1 1.701 -0.763 -1.471 1.00 31.24 H new ATOM 0 HB2 ARG A 1 2.105 1.999 -0.519 1.00 52.42 H new ATOM 0 HB3 ARG A 1 3.247 1.532 -1.764 1.00 52.42 H new ATOM 0 HG2 ARG A 1 0.268 1.088 -2.098 1.00 32.33 H new ATOM 0 HG3 ARG A 1 1.023 2.617 -2.504 1.00 32.33 H new ATOM 0 HD2 ARG A 1 2.137 1.755 -4.330 1.00 74.33 H new ATOM 0 HD3 ARG A 1 2.349 0.177 -3.599 1.00 74.33 H new ATOM 0 HE ARG A 1 -0.432 0.504 -4.083 1.00 44.33 H new ATOM 0 HH11 ARG A 1 2.607 0.256 -5.865 1.00 13.54 H new ATOM 0 HH12 ARG A 1 1.847 -0.462 -7.289 1.00 13.54 H new ATOM 0 HH21 ARG A 1 -1.400 -0.420 -5.916 1.00 2.13 H new ATOM 0 HH22 ARG A 1 -0.411 -0.843 -7.318 1.00 2.13 H new ATOM 25 N LEU A 2 4.126 -1.332 -1.798 1.00 63.55 N ATOM 26 CA LEU A 2 5.474 -1.888 -1.866 1.00 53.54 C ATOM 27 C LEU A 2 6.408 -0.957 -2.634 1.00 32.31 C ATOM 28 O LEU A 2 7.582 -1.268 -2.836 1.00 10.34 O ATOM 29 CB LEU A 2 5.446 -3.264 -2.532 1.00 64.44 C ATOM 30 CG LEU A 2 5.534 -3.273 -4.059 1.00 34.51 C ATOM 31 CD1 LEU A 2 5.668 -4.697 -4.577 1.00 54.25 C ATOM 32 CD2 LEU A 2 4.315 -2.595 -4.667 1.00 13.11 C ATOM 0 H LEU A 2 3.552 -1.516 -2.621 1.00 63.55 H new ATOM 0 HA LEU A 2 5.850 -1.992 -0.848 1.00 53.54 H new ATOM 0 HB2 LEU A 2 6.273 -3.854 -2.137 1.00 64.44 H new ATOM 0 HB3 LEU A 2 4.526 -3.769 -2.238 1.00 64.44 H new ATOM 0 HG LEU A 2 6.422 -2.715 -4.356 1.00 34.51 H new ATOM 0 HD11 LEU A 2 5.729 -4.684 -5.665 1.00 54.25 H new ATOM 0 HD12 LEU A 2 6.571 -5.149 -4.168 1.00 54.25 H new ATOM 0 HD13 LEU A 2 4.799 -5.279 -4.269 1.00 54.25 H new ATOM 0 HD21 LEU A 2 4.394 -2.610 -5.754 1.00 13.11 H new ATOM 0 HD22 LEU A 2 3.413 -3.126 -4.361 1.00 13.11 H new ATOM 0 HD23 LEU A 2 4.263 -1.562 -4.322 1.00 13.11 H new ATOM 44 N PHE A 3 5.879 0.186 -3.058 1.00 31.31 N ATOM 45 CA PHE A 3 6.665 1.162 -3.802 1.00 45.41 C ATOM 46 C PHE A 3 6.444 2.569 -3.255 1.00 5.53 C ATOM 47 O PHE A 3 7.397 3.270 -2.912 1.00 13.42 O ATOM 48 CB PHE A 3 6.301 1.118 -5.287 1.00 74.43 C ATOM 49 CG PHE A 3 7.020 0.042 -6.049 1.00 65.13 C ATOM 50 CD1 PHE A 3 6.313 -0.905 -6.773 1.00 3.31 C ATOM 51 CD2 PHE A 3 8.405 -0.023 -6.042 1.00 14.15 C ATOM 52 CE1 PHE A 3 6.973 -1.896 -7.475 1.00 53.35 C ATOM 53 CE2 PHE A 3 9.069 -1.011 -6.743 1.00 24.25 C ATOM 54 CZ PHE A 3 8.353 -1.949 -7.459 1.00 74.53 C ATOM 0 H PHE A 3 4.909 0.459 -2.899 1.00 31.31 H new ATOM 0 HA PHE A 3 7.718 0.906 -3.686 1.00 45.41 H new ATOM 0 HB2 PHE A 3 5.226 0.965 -5.385 1.00 74.43 H new ATOM 0 HB3 PHE A 3 6.528 2.084 -5.737 1.00 74.43 H new ATOM 0 HD1 PHE A 3 5.234 -0.868 -6.789 1.00 3.31 H new ATOM 0 HD2 PHE A 3 8.971 0.707 -5.482 1.00 14.15 H new ATOM 0 HE1 PHE A 3 6.410 -2.628 -8.035 1.00 53.35 H new ATOM 0 HE2 PHE A 3 10.148 -1.049 -6.731 1.00 24.25 H new ATOM 0 HZ PHE A 3 8.871 -2.723 -8.006 1.00 74.53 H new ATOM 64 N ASP A 4 5.182 2.976 -3.177 1.00 21.34 N ATOM 65 CA ASP A 4 4.834 4.299 -2.671 1.00 25.42 C ATOM 66 C ASP A 4 5.449 4.533 -1.294 1.00 61.24 C ATOM 67 O ASP A 4 6.073 5.566 -1.048 1.00 74.53 O ATOM 68 CB ASP A 4 3.315 4.457 -2.598 1.00 50.23 C ATOM 69 CG ASP A 4 2.797 5.512 -3.557 1.00 34.55 C ATOM 70 OD1 ASP A 4 3.403 5.683 -4.634 1.00 64.12 O ATOM 71 OD2 ASP A 4 1.785 6.166 -3.228 1.00 74.13 O ATOM 0 H ASP A 4 4.382 2.409 -3.458 1.00 21.34 H new ATOM 0 HA ASP A 4 5.236 5.042 -3.360 1.00 25.42 H new ATOM 0 HB2 ASP A 4 2.842 3.501 -2.823 1.00 50.23 H new ATOM 0 HB3 ASP A 4 3.028 4.723 -1.580 1.00 50.23 H new ATOM 76 N LYS A 5 5.268 3.568 -0.399 1.00 61.43 N ATOM 77 CA LYS A 5 5.804 3.667 0.953 1.00 43.20 C ATOM 78 C LYS A 5 7.306 3.932 0.925 1.00 62.14 C ATOM 79 O LYS A 5 7.860 4.518 1.855 1.00 21.45 O ATOM 80 CB LYS A 5 5.517 2.383 1.734 1.00 73.34 C ATOM 81 CG LYS A 5 4.046 2.006 1.764 1.00 74.33 C ATOM 82 CD LYS A 5 3.209 3.077 2.444 1.00 64.41 C ATOM 83 CE LYS A 5 1.721 2.819 2.264 1.00 1.33 C ATOM 84 NZ LYS A 5 1.088 2.326 3.519 1.00 62.23 N ATOM 0 H LYS A 5 4.753 2.707 -0.586 1.00 61.43 H new ATOM 0 HA LYS A 5 5.314 4.504 1.450 1.00 43.20 H new ATOM 0 HB2 LYS A 5 6.084 1.564 1.292 1.00 73.34 H new ATOM 0 HB3 LYS A 5 5.874 2.502 2.757 1.00 73.34 H new ATOM 0 HG2 LYS A 5 3.687 1.855 0.746 1.00 74.33 H new ATOM 0 HG3 LYS A 5 3.923 1.059 2.289 1.00 74.33 H new ATOM 0 HD2 LYS A 5 3.448 3.107 3.507 1.00 64.41 H new ATOM 0 HD3 LYS A 5 3.462 4.054 2.033 1.00 64.41 H new ATOM 0 HE2 LYS A 5 1.229 3.738 1.946 1.00 1.33 H new ATOM 0 HE3 LYS A 5 1.573 2.087 1.470 1.00 1.33 H new ATOM 0 HZ1 LYS A 5 0.074 2.162 3.355 1.00 62.23 H new ATOM 0 HZ2 LYS A 5 1.540 1.436 3.809 1.00 62.23 H new ATOM 0 HZ3 LYS A 5 1.207 3.036 4.270 1.00 62.23 H new ATOM 98 N ILE A 6 7.959 3.498 -0.149 1.00 14.53 N ATOM 99 CA ILE A 6 9.396 3.691 -0.298 1.00 54.52 C ATOM 100 C ILE A 6 9.704 5.016 -0.987 1.00 55.45 C ATOM 101 O ILE A 6 10.678 5.691 -0.652 1.00 74.52 O ATOM 102 CB ILE A 6 10.037 2.546 -1.103 1.00 73.33 C ATOM 103 CG1 ILE A 6 9.808 1.207 -0.398 1.00 5.43 C ATOM 104 CG2 ILE A 6 11.524 2.802 -1.297 1.00 31.13 C ATOM 105 CD1 ILE A 6 8.480 0.566 -0.733 1.00 0.42 C ATOM 0 H ILE A 6 7.516 3.011 -0.928 1.00 14.53 H new ATOM 0 HA ILE A 6 9.819 3.699 0.706 1.00 54.52 H new ATOM 0 HB ILE A 6 9.565 2.503 -2.085 1.00 73.33 H new ATOM 0 HG12 ILE A 6 10.611 0.522 -0.668 1.00 5.43 H new ATOM 0 HG13 ILE A 6 9.867 1.359 0.680 1.00 5.43 H new ATOM 0 HG21 ILE A 6 11.963 1.984 -1.868 1.00 31.13 H new ATOM 0 HG22 ILE A 6 11.665 3.738 -1.838 1.00 31.13 H new ATOM 0 HG23 ILE A 6 12.012 2.868 -0.324 1.00 31.13 H new ATOM 0 HD11 ILE A 6 8.387 -0.379 -0.198 1.00 0.42 H new ATOM 0 HD12 ILE A 6 7.670 1.232 -0.437 1.00 0.42 H new ATOM 0 HD13 ILE A 6 8.425 0.382 -1.806 1.00 0.42 H new ATOM 117 N ARG A 7 8.866 5.385 -1.951 1.00 73.52 N ATOM 118 CA ARG A 7 9.048 6.630 -2.688 1.00 32.44 C ATOM 119 C ARG A 7 9.254 7.801 -1.732 1.00 14.20 C ATOM 120 O ARG A 7 10.203 8.571 -1.875 1.00 52.22 O ATOM 121 CB ARG A 7 7.839 6.897 -3.586 1.00 61.23 C ATOM 122 CG ARG A 7 8.154 6.816 -5.071 1.00 44.20 C ATOM 123 CD ARG A 7 8.308 5.375 -5.530 1.00 74.35 C ATOM 124 NE ARG A 7 8.052 5.226 -6.961 1.00 32.14 N ATOM 125 CZ ARG A 7 8.951 5.497 -7.900 1.00 52.41 C ATOM 126 NH1 ARG A 7 10.158 5.929 -7.562 1.00 61.22 N ATOM 127 NH2 ARG A 7 8.643 5.337 -9.181 1.00 31.22 N ATOM 0 H ARG A 7 8.054 4.839 -2.240 1.00 73.52 H new ATOM 0 HA ARG A 7 9.938 6.529 -3.309 1.00 32.44 H new ATOM 0 HB2 ARG A 7 7.055 6.177 -3.350 1.00 61.23 H new ATOM 0 HB3 ARG A 7 7.441 7.887 -3.361 1.00 61.23 H new ATOM 0 HG2 ARG A 7 7.358 7.297 -5.640 1.00 44.20 H new ATOM 0 HG3 ARG A 7 9.072 7.366 -5.280 1.00 44.20 H new ATOM 0 HD2 ARG A 7 9.316 5.028 -5.304 1.00 74.35 H new ATOM 0 HD3 ARG A 7 7.620 4.741 -4.971 1.00 74.35 H new ATOM 0 HE ARG A 7 7.133 4.896 -7.255 1.00 32.14 H new ATOM 0 HH11 ARG A 7 10.398 6.054 -6.579 1.00 61.22 H new ATOM 0 HH12 ARG A 7 10.847 6.136 -8.285 1.00 61.22 H new ATOM 0 HH21 ARG A 7 7.715 5.006 -9.445 1.00 31.22 H new ATOM 0 HH22 ARG A 7 9.334 5.545 -9.902 1.00 31.22 H new ATOM 141 N GLN A 8 8.357 7.929 -0.759 1.00 25.23 N ATOM 142 CA GLN A 8 8.441 9.007 0.219 1.00 13.31 C ATOM 143 C GLN A 8 9.820 9.047 0.869 1.00 14.15 C ATOM 144 O GLN A 8 10.275 10.099 1.319 1.00 64.21 O ATOM 145 CB GLN A 8 7.363 8.837 1.291 1.00 31.50 C ATOM 146 CG GLN A 8 7.677 7.745 2.301 1.00 20.31 C ATOM 147 CD GLN A 8 6.608 7.611 3.367 1.00 33.03 C ATOM 148 OE1 GLN A 8 6.835 7.930 4.535 1.00 42.34 O ATOM 149 NE2 GLN A 8 5.432 7.137 2.971 1.00 23.01 N ATOM 0 H GLN A 8 7.565 7.300 -0.627 1.00 25.23 H new ATOM 0 HA GLN A 8 8.279 9.950 -0.303 1.00 13.31 H new ATOM 0 HB2 GLN A 8 7.234 9.782 1.818 1.00 31.50 H new ATOM 0 HB3 GLN A 8 6.413 8.610 0.807 1.00 31.50 H new ATOM 0 HG2 GLN A 8 7.786 6.794 1.780 1.00 20.31 H new ATOM 0 HG3 GLN A 8 8.634 7.960 2.777 1.00 20.31 H new ATOM 0 HE21 GLN A 8 5.287 6.885 1.993 1.00 23.01 H new ATOM 0 HE22 GLN A 8 4.674 7.025 3.645 1.00 23.01 H new ATOM 158 N VAL A 9 10.480 7.894 0.917 1.00 52.33 N ATOM 159 CA VAL A 9 11.807 7.797 1.512 1.00 45.54 C ATOM 160 C VAL A 9 12.886 8.216 0.519 1.00 2.41 C ATOM 161 O VAL A 9 13.924 8.754 0.906 1.00 43.33 O ATOM 162 CB VAL A 9 12.101 6.366 1.999 1.00 42.14 C ATOM 163 CG1 VAL A 9 13.435 5.879 1.453 1.00 51.43 C ATOM 164 CG2 VAL A 9 12.084 6.307 3.519 1.00 63.14 C ATOM 0 H VAL A 9 10.117 7.014 0.551 1.00 52.33 H new ATOM 0 HA VAL A 9 11.821 8.473 2.367 1.00 45.54 H new ATOM 0 HB VAL A 9 11.320 5.705 1.624 1.00 42.14 H new ATOM 0 HG11 VAL A 9 13.625 4.866 1.808 1.00 51.43 H new ATOM 0 HG12 VAL A 9 13.405 5.882 0.363 1.00 51.43 H new ATOM 0 HG13 VAL A 9 14.231 6.539 1.796 1.00 51.43 H new ATOM 0 HG21 VAL A 9 12.294 5.289 3.846 1.00 63.14 H new ATOM 0 HG22 VAL A 9 12.843 6.980 3.918 1.00 63.14 H new ATOM 0 HG23 VAL A 9 11.103 6.610 3.884 1.00 63.14 H new ATOM 174 N ILE A 10 12.634 7.967 -0.761 1.00 75.32 N ATOM 175 CA ILE A 10 13.583 8.320 -1.810 1.00 33.44 C ATOM 176 C ILE A 10 13.820 9.825 -1.852 1.00 52.45 C ATOM 177 O ILE A 10 14.952 10.290 -1.722 1.00 24.43 O ATOM 178 CB ILE A 10 13.095 7.848 -3.192 1.00 41.54 C ATOM 179 CG1 ILE A 10 12.702 6.370 -3.143 1.00 5.54 C ATOM 180 CG2 ILE A 10 14.172 8.081 -4.241 1.00 62.04 C ATOM 181 CD1 ILE A 10 12.320 5.801 -4.491 1.00 4.01 C ATOM 0 H ILE A 10 11.780 7.522 -1.097 1.00 75.32 H new ATOM 0 HA ILE A 10 14.519 7.814 -1.573 1.00 33.44 H new ATOM 0 HB ILE A 10 12.214 8.428 -3.467 1.00 41.54 H new ATOM 0 HG12 ILE A 10 13.534 5.794 -2.737 1.00 5.54 H new ATOM 0 HG13 ILE A 10 11.865 6.248 -2.456 1.00 5.54 H new ATOM 0 HG21 ILE A 10 13.813 7.742 -5.213 1.00 62.04 H new ATOM 0 HG22 ILE A 10 14.407 9.144 -4.291 1.00 62.04 H new ATOM 0 HG23 ILE A 10 15.069 7.523 -3.972 1.00 62.04 H new ATOM 0 HD11 ILE A 10 12.053 4.750 -4.380 1.00 4.01 H new ATOM 0 HD12 ILE A 10 11.468 6.351 -4.890 1.00 4.01 H new ATOM 0 HD13 ILE A 10 13.163 5.891 -5.176 1.00 4.01 H new ATOM 193 N ARG A 11 12.743 10.583 -2.035 1.00 4.33 N ATOM 194 CA ARG A 11 12.834 12.037 -2.094 1.00 11.20 C ATOM 195 C ARG A 11 13.742 12.479 -3.238 1.00 10.22 C ATOM 196 O ARG A 11 14.404 13.514 -3.155 1.00 62.23 O ATOM 197 CB ARG A 11 13.359 12.591 -0.768 1.00 42.23 C ATOM 198 CG ARG A 11 12.487 12.241 0.426 1.00 2.23 C ATOM 199 CD ARG A 11 11.043 12.661 0.204 1.00 53.32 C ATOM 200 NE ARG A 11 10.917 14.102 0.001 1.00 52.04 N ATOM 201 CZ ARG A 11 10.914 14.986 0.992 1.00 53.53 C ATOM 202 NH1 ARG A 11 11.029 14.579 2.248 1.00 5.52 N ATOM 203 NH2 ARG A 11 10.795 16.281 0.727 1.00 41.22 N ATOM 0 H ARG A 11 11.798 10.214 -2.145 1.00 4.33 H new ATOM 0 HA ARG A 11 11.834 12.432 -2.274 1.00 11.20 H new ATOM 0 HB2 ARG A 11 14.365 12.208 -0.597 1.00 42.23 H new ATOM 0 HB3 ARG A 11 13.439 13.675 -0.843 1.00 42.23 H new ATOM 0 HG2 ARG A 11 12.531 11.167 0.607 1.00 2.23 H new ATOM 0 HG3 ARG A 11 12.876 12.731 1.318 1.00 2.23 H new ATOM 0 HD2 ARG A 11 10.642 12.136 -0.663 1.00 53.32 H new ATOM 0 HD3 ARG A 11 10.442 12.362 1.063 1.00 53.32 H new ATOM 0 HE ARG A 11 10.826 14.448 -0.954 1.00 52.04 H new ATOM 0 HH11 ARG A 11 11.120 13.585 2.456 1.00 5.52 H new ATOM 0 HH12 ARG A 11 11.026 15.260 3.007 1.00 5.52 H new ATOM 0 HH21 ARG A 11 10.706 16.598 -0.238 1.00 41.22 H new ATOM 0 HH22 ARG A 11 10.793 16.959 1.489 1.00 41.22 H new ATOM 217 N LYS A 12 13.768 11.688 -4.305 1.00 25.11 N ATOM 218 CA LYS A 12 14.594 11.996 -5.467 1.00 10.45 C ATOM 219 C LYS A 12 14.341 13.420 -5.951 1.00 1.40 C ATOM 220 O LYS A 12 15.275 14.205 -6.118 1.00 64.31 O ATOM 221 CB LYS A 12 14.311 11.004 -6.597 1.00 3.12 C ATOM 222 CG LYS A 12 12.887 11.068 -7.120 1.00 72.20 C ATOM 223 CD LYS A 12 11.982 10.084 -6.396 1.00 44.43 C ATOM 224 CE LYS A 12 11.368 9.080 -7.359 1.00 33.11 C ATOM 225 NZ LYS A 12 12.394 8.174 -7.945 1.00 71.12 N ATOM 0 H LYS A 12 13.226 10.828 -4.389 1.00 25.11 H new ATOM 0 HA LYS A 12 15.640 11.911 -5.171 1.00 10.45 H new ATOM 0 HB2 LYS A 12 15.000 11.197 -7.419 1.00 3.12 H new ATOM 0 HB3 LYS A 12 14.513 9.994 -6.241 1.00 3.12 H new ATOM 0 HG2 LYS A 12 12.499 12.079 -6.997 1.00 72.20 H new ATOM 0 HG3 LYS A 12 12.881 10.851 -8.188 1.00 72.20 H new ATOM 0 HD2 LYS A 12 12.554 9.555 -5.633 1.00 44.43 H new ATOM 0 HD3 LYS A 12 11.190 10.627 -5.881 1.00 44.43 H new ATOM 0 HE2 LYS A 12 10.617 8.488 -6.836 1.00 33.11 H new ATOM 0 HE3 LYS A 12 10.854 9.612 -8.159 1.00 33.11 H new ATOM 0 HZ1 LYS A 12 12.223 8.070 -8.966 1.00 71.12 H new ATOM 0 HZ2 LYS A 12 13.341 8.576 -7.791 1.00 71.12 H new ATOM 0 HZ3 LYS A 12 12.336 7.242 -7.488 1.00 71.12 H new TER 239 LYS A 12