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+ 141:sc= 0.0527 (180deg=-0.136) USER MOD Single : A 5 LYS NZ :NH3+ -142:sc= -0.07 (180deg=-0.293) USER MOD Single : A 8 GLN : amide:sc= -0.178 X(o=-0.18,f=0.094) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 3.434 -0.703 -1.055 1.00 23.13 C ATOM 4 O ARG A 1 4.010 -0.685 0.034 1.00 23.50 O ATOM 5 CB ARG A 1 2.319 1.433 -1.726 1.00 44.22 C ATOM 6 CG ARG A 1 1.248 1.929 -2.683 1.00 71.14 C ATOM 7 CD ARG A 1 1.496 1.436 -4.101 1.00 35.15 C ATOM 8 NE ARG A 1 1.115 2.430 -5.100 1.00 41.23 N ATOM 9 CZ ARG A 1 -0.137 2.633 -5.496 1.00 23.20 C ATOM 10 NH1 ARG A 1 -1.123 1.914 -4.979 1.00 35.11 N ATOM 11 NH2 ARG A 1 -0.404 3.556 -6.410 1.00 45.55 N ATOM 0 H1 ARG A 1 0.842 0.912 0.108 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.627 -0.767 -0.024 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.973 -0.146 0.804 1.00 0.00 H new ATOM 0 HA ARG A 1 1.519 -0.543 -1.993 1.00 20.13 H new ATOM 0 HB2 ARG A 1 2.358 2.097 -0.863 1.00 44.22 H new ATOM 0 HB3 ARG A 1 3.290 1.492 -2.218 1.00 44.22 H new ATOM 0 HG2 ARG A 1 0.270 1.588 -2.344 1.00 71.14 H new ATOM 0 HG3 ARG A 1 1.227 3.019 -2.674 1.00 71.14 H new ATOM 0 HD2 ARG A 1 2.551 1.189 -4.220 1.00 35.15 H new ATOM 0 HD3 ARG A 1 0.933 0.518 -4.269 1.00 35.15 H new ATOM 0 HE ARG A 1 1.851 3.000 -5.517 1.00 41.23 H new ATOM 0 HH11 ARG A 1 -0.921 1.203 -4.276 1.00 35.11 H new ATOM 0 HH12 ARG A 1 -2.083 2.071 -5.284 1.00 35.11 H new ATOM 0 HH21 ARG A 1 0.352 4.111 -6.810 1.00 45.55 H new ATOM 0 HH22 ARG A 1 -1.366 3.711 -6.713 1.00 45.55 H new ATOM 25 N LEU A 2 3.926 -1.321 -2.123 1.00 21.54 N ATOM 26 CA LEU A 2 5.200 -2.031 -2.077 1.00 32.33 C ATOM 27 C LEU A 2 6.333 -1.151 -2.594 1.00 52.10 C ATOM 28 O LEU A 2 7.507 -1.412 -2.330 1.00 35.25 O ATOM 29 CB LEU A 2 5.120 -3.317 -2.902 1.00 52.42 C ATOM 30 CG LEU A 2 5.010 -3.136 -4.417 1.00 1.04 C ATOM 31 CD1 LEU A 2 5.767 -4.238 -5.142 1.00 2.41 C ATOM 32 CD2 LEU A 2 3.551 -3.117 -4.847 1.00 53.21 C ATOM 0 H LEU A 2 3.462 -1.345 -3.031 1.00 21.54 H new ATOM 0 HA LEU A 2 5.408 -2.286 -1.038 1.00 32.33 H new ATOM 0 HB2 LEU A 2 6.006 -3.916 -2.691 1.00 52.42 H new ATOM 0 HB3 LEU A 2 4.258 -3.891 -2.561 1.00 52.42 H new ATOM 0 HG LEU A 2 5.459 -2.179 -4.683 1.00 1.04 H new ATOM 0 HD11 LEU A 2 5.678 -4.093 -6.219 1.00 2.41 H new ATOM 0 HD12 LEU A 2 6.819 -4.205 -4.857 1.00 2.41 H new ATOM 0 HD13 LEU A 2 5.348 -5.207 -4.870 1.00 2.41 H new ATOM 0 HD21 LEU A 2 3.492 -2.987 -5.928 1.00 53.21 H new ATOM 0 HD22 LEU A 2 3.077 -4.058 -4.568 1.00 53.21 H new ATOM 0 HD23 LEU A 2 3.037 -2.292 -4.354 1.00 53.21 H new ATOM 44 N PHE A 3 5.973 -0.105 -3.331 1.00 63.21 N ATOM 45 CA PHE A 3 6.960 0.815 -3.885 1.00 14.33 C ATOM 46 C PHE A 3 6.712 2.238 -3.392 1.00 40.25 C ATOM 47 O PHE A 3 7.647 2.953 -3.031 1.00 30.12 O ATOM 48 CB PHE A 3 6.921 0.779 -5.414 1.00 31.41 C ATOM 49 CG PHE A 3 7.787 -0.294 -6.010 1.00 33.42 C ATOM 50 CD1 PHE A 3 7.221 -1.428 -6.571 1.00 53.41 C ATOM 51 CD2 PHE A 3 9.167 -0.170 -6.008 1.00 53.12 C ATOM 52 CE1 PHE A 3 8.014 -2.417 -7.121 1.00 5.32 C ATOM 53 CE2 PHE A 3 9.965 -1.155 -6.557 1.00 25.43 C ATOM 54 CZ PHE A 3 9.389 -2.281 -7.113 1.00 12.35 C ATOM 0 H PHE A 3 5.006 0.127 -3.558 1.00 63.21 H new ATOM 0 HA PHE A 3 7.946 0.498 -3.547 1.00 14.33 H new ATOM 0 HB2 PHE A 3 5.892 0.627 -5.740 1.00 31.41 H new ATOM 0 HB3 PHE A 3 7.238 1.747 -5.801 1.00 31.41 H new ATOM 0 HD1 PHE A 3 6.147 -1.540 -6.578 1.00 53.41 H new ATOM 0 HD2 PHE A 3 9.624 0.706 -5.572 1.00 53.12 H new ATOM 0 HE1 PHE A 3 7.560 -3.295 -7.556 1.00 5.32 H new ATOM 0 HE2 PHE A 3 11.039 -1.045 -6.552 1.00 25.43 H new ATOM 0 HZ PHE A 3 10.012 -3.053 -7.540 1.00 12.35 H new ATOM 64 N ASP A 4 5.447 2.642 -3.382 1.00 53.44 N ATOM 65 CA ASP A 4 5.075 3.979 -2.935 1.00 14.45 C ATOM 66 C ASP A 4 5.563 4.231 -1.512 1.00 2.45 C ATOM 67 O ASP A 4 6.136 5.281 -1.217 1.00 22.52 O ATOM 68 CB ASP A 4 3.558 4.161 -3.006 1.00 35.54 C ATOM 69 CG ASP A 4 3.161 5.537 -3.502 1.00 45.11 C ATOM 70 OD1 ASP A 4 3.421 5.839 -4.686 1.00 71.41 O ATOM 71 OD2 ASP A 4 2.591 6.313 -2.707 1.00 22.31 O ATOM 0 H ASP A 4 4.662 2.063 -3.678 1.00 53.44 H new ATOM 0 HA ASP A 4 5.551 4.702 -3.597 1.00 14.45 H new ATOM 0 HB2 ASP A 4 3.135 3.404 -3.667 1.00 35.54 H new ATOM 0 HB3 ASP A 4 3.129 3.997 -2.018 1.00 35.54 H new ATOM 76 N LYS A 5 5.332 3.263 -0.632 1.00 20.22 N ATOM 77 CA LYS A 5 5.748 3.378 0.761 1.00 42.12 C ATOM 78 C LYS A 5 7.226 3.743 0.859 1.00 50.14 C ATOM 79 O LYS A 5 7.647 4.421 1.797 1.00 74.40 O ATOM 80 CB LYS A 5 5.486 2.066 1.503 1.00 32.12 C ATOM 81 CG LYS A 5 4.011 1.729 1.640 1.00 62.53 C ATOM 82 CD LYS A 5 3.276 2.768 2.469 1.00 32.21 C ATOM 83 CE LYS A 5 3.837 2.854 3.880 1.00 30.52 C ATOM 84 NZ LYS A 5 3.830 1.529 4.561 1.00 2.22 N ATOM 0 H LYS A 5 4.858 2.389 -0.859 1.00 20.22 H new ATOM 0 HA LYS A 5 5.164 4.173 1.224 1.00 42.12 H new ATOM 0 HB2 LYS A 5 5.988 1.254 0.977 1.00 32.12 H new ATOM 0 HB3 LYS A 5 5.930 2.125 2.497 1.00 32.12 H new ATOM 0 HG2 LYS A 5 3.558 1.665 0.651 1.00 62.53 H new ATOM 0 HG3 LYS A 5 3.902 0.749 2.104 1.00 62.53 H new ATOM 0 HD2 LYS A 5 3.353 3.742 1.986 1.00 32.21 H new ATOM 0 HD3 LYS A 5 2.216 2.517 2.512 1.00 32.21 H new ATOM 0 HE2 LYS A 5 4.856 3.238 3.843 1.00 30.52 H new ATOM 0 HE3 LYS A 5 3.250 3.565 4.462 1.00 30.52 H new ATOM 0 HZ1 LYS A 5 3.583 1.655 5.563 1.00 2.22 H new ATOM 0 HZ2 LYS A 5 3.129 0.909 4.107 1.00 2.22 H new ATOM 0 HZ3 LYS A 5 4.773 1.096 4.488 1.00 2.22 H new ATOM 98 N ILE A 6 8.008 3.291 -0.116 1.00 1.41 N ATOM 99 CA ILE A 6 9.438 3.573 -0.140 1.00 11.21 C ATOM 100 C ILE A 6 9.730 4.873 -0.883 1.00 32.43 C ATOM 101 O ILE A 6 10.631 5.623 -0.510 1.00 44.51 O ATOM 102 CB ILE A 6 10.226 2.428 -0.802 1.00 44.14 C ATOM 103 CG1 ILE A 6 10.022 1.124 -0.028 1.00 5.42 C ATOM 104 CG2 ILE A 6 11.705 2.779 -0.880 1.00 72.31 C ATOM 105 CD1 ILE A 6 8.772 0.373 -0.428 1.00 11.32 C ATOM 0 H ILE A 6 7.675 2.728 -0.899 1.00 1.41 H new ATOM 0 HA ILE A 6 9.758 3.671 0.897 1.00 11.21 H new ATOM 0 HB ILE A 6 9.852 2.288 -1.816 1.00 44.14 H new ATOM 0 HG12 ILE A 6 10.888 0.480 -0.182 1.00 5.42 H new ATOM 0 HG13 ILE A 6 9.977 1.347 1.038 1.00 5.42 H new ATOM 0 HG21 ILE A 6 12.249 1.960 -1.350 1.00 72.31 H new ATOM 0 HG22 ILE A 6 11.833 3.686 -1.471 1.00 72.31 H new ATOM 0 HG23 ILE A 6 12.094 2.943 0.125 1.00 72.31 H new ATOM 0 HD11 ILE A 6 8.692 -0.541 0.161 1.00 11.32 H new ATOM 0 HD12 ILE A 6 7.898 0.999 -0.247 1.00 11.32 H new ATOM 0 HD13 ILE A 6 8.824 0.119 -1.487 1.00 11.32 H new ATOM 117 N ARG A 7 8.960 5.132 -1.934 1.00 52.34 N ATOM 118 CA ARG A 7 9.135 6.342 -2.730 1.00 21.44 C ATOM 119 C ARG A 7 9.191 7.577 -1.836 1.00 35.14 C ATOM 120 O ARG A 7 10.103 8.395 -1.948 1.00 22.22 O ATOM 121 CB ARG A 7 7.996 6.482 -3.741 1.00 62.23 C ATOM 122 CG ARG A 7 8.441 6.320 -5.186 1.00 22.44 C ATOM 123 CD ARG A 7 8.662 4.857 -5.540 1.00 2.34 C ATOM 124 NE ARG A 7 8.363 4.582 -6.942 1.00 41.54 N ATOM 125 CZ ARG A 7 9.092 5.042 -7.953 1.00 41.40 C ATOM 126 NH1 ARG A 7 10.158 5.795 -7.717 1.00 53.33 N ATOM 127 NH2 ARG A 7 8.756 4.749 -9.203 1.00 20.03 N ATOM 0 H ARG A 7 8.209 4.521 -2.255 1.00 52.34 H new ATOM 0 HA ARG A 7 10.080 6.260 -3.267 1.00 21.44 H new ATOM 0 HB2 ARG A 7 7.231 5.738 -3.520 1.00 62.23 H new ATOM 0 HB3 ARG A 7 7.532 7.461 -3.620 1.00 62.23 H new ATOM 0 HG2 ARG A 7 7.689 6.746 -5.850 1.00 22.44 H new ATOM 0 HG3 ARG A 7 9.363 6.878 -5.349 1.00 22.44 H new ATOM 0 HD2 ARG A 7 9.697 4.586 -5.330 1.00 2.34 H new ATOM 0 HD3 ARG A 7 8.033 4.232 -4.906 1.00 2.34 H new ATOM 0 HE ARG A 7 7.550 4.005 -7.157 1.00 41.54 H new ATOM 0 HH11 ARG A 7 10.420 6.022 -6.758 1.00 53.33 H new ATOM 0 HH12 ARG A 7 10.716 6.147 -8.495 1.00 53.33 H new ATOM 0 HH21 ARG A 7 7.937 4.170 -9.389 1.00 20.03 H new ATOM 0 HH22 ARG A 7 9.317 5.103 -9.978 1.00 20.03 H new ATOM 141 N GLN A 8 8.208 7.704 -0.950 1.00 11.53 N ATOM 142 CA GLN A 8 8.145 8.841 -0.038 1.00 31.51 C ATOM 143 C GLN A 8 9.459 9.005 0.719 1.00 71.22 C ATOM 144 O GLN A 8 9.814 10.108 1.135 1.00 34.45 O ATOM 145 CB GLN A 8 6.992 8.664 0.951 1.00 14.14 C ATOM 146 CG GLN A 8 7.283 7.658 2.053 1.00 63.54 C ATOM 147 CD GLN A 8 6.135 7.516 3.033 1.00 65.33 C ATOM 148 OE1 GLN A 8 5.679 6.408 3.315 1.00 34.34 O ATOM 149 NE2 GLN A 8 5.663 8.640 3.558 1.00 54.04 N ATOM 0 H GLN A 8 7.445 7.035 -0.844 1.00 11.53 H new ATOM 0 HA GLN A 8 7.973 9.740 -0.629 1.00 31.51 H new ATOM 0 HB2 GLN A 8 6.761 9.629 1.403 1.00 14.14 H new ATOM 0 HB3 GLN A 8 6.103 8.346 0.406 1.00 14.14 H new ATOM 0 HG2 GLN A 8 7.496 6.687 1.606 1.00 63.54 H new ATOM 0 HG3 GLN A 8 8.180 7.965 2.592 1.00 63.54 H new ATOM 0 HE21 GLN A 8 6.072 9.537 3.295 1.00 54.04 H new ATOM 0 HE22 GLN A 8 4.891 8.607 4.224 1.00 54.04 H new ATOM 158 N VAL A 9 10.178 7.900 0.893 1.00 13.44 N ATOM 159 CA VAL A 9 11.453 7.922 1.599 1.00 21.04 C ATOM 160 C VAL A 9 12.587 8.347 0.673 1.00 12.41 C ATOM 161 O VAL A 9 13.554 8.974 1.107 1.00 63.41 O ATOM 162 CB VAL A 9 11.786 6.543 2.200 1.00 14.20 C ATOM 163 CG1 VAL A 9 13.186 6.108 1.796 1.00 50.12 C ATOM 164 CG2 VAL A 9 11.644 6.574 3.714 1.00 3.13 C ATOM 0 H VAL A 9 9.899 6.979 0.555 1.00 13.44 H new ATOM 0 HA VAL A 9 11.355 8.648 2.406 1.00 21.04 H new ATOM 0 HB VAL A 9 11.078 5.814 1.806 1.00 14.20 H new ATOM 0 HG11 VAL A 9 13.403 5.132 2.230 1.00 50.12 H new ATOM 0 HG12 VAL A 9 13.248 6.044 0.710 1.00 50.12 H new ATOM 0 HG13 VAL A 9 13.912 6.836 2.158 1.00 50.12 H new ATOM 0 HG21 VAL A 9 11.883 5.592 4.122 1.00 3.13 H new ATOM 0 HG22 VAL A 9 12.327 7.315 4.128 1.00 3.13 H new ATOM 0 HG23 VAL A 9 10.620 6.837 3.978 1.00 3.13 H new ATOM 174 N ILE A 10 12.460 8.004 -0.604 1.00 64.21 N ATOM 175 CA ILE A 10 13.474 8.352 -1.592 1.00 72.32 C ATOM 176 C ILE A 10 13.628 9.864 -1.712 1.00 44.01 C ATOM 177 O ILE A 10 14.717 10.404 -1.516 1.00 41.45 O ATOM 178 CB ILE A 10 13.133 7.770 -2.977 1.00 51.41 C ATOM 179 CG1 ILE A 10 12.823 6.276 -2.865 1.00 3.20 C ATOM 180 CG2 ILE A 10 14.280 8.008 -3.948 1.00 72.11 C ATOM 181 CD1 ILE A 10 12.590 5.606 -4.201 1.00 35.34 C ATOM 0 H ILE A 10 11.666 7.486 -0.979 1.00 64.21 H new ATOM 0 HA ILE A 10 14.413 7.920 -1.247 1.00 72.32 H new ATOM 0 HB ILE A 10 12.247 8.277 -3.360 1.00 51.41 H new ATOM 0 HG12 ILE A 10 13.649 5.779 -2.357 1.00 3.20 H new ATOM 0 HG13 ILE A 10 11.939 6.142 -2.241 1.00 3.20 H new ATOM 0 HG21 ILE A 10 14.024 7.591 -4.922 1.00 72.11 H new ATOM 0 HG22 ILE A 10 14.457 9.079 -4.047 1.00 72.11 H new ATOM 0 HG23 ILE A 10 15.182 7.524 -3.572 1.00 72.11 H new ATOM 0 HD11 ILE A 10 12.376 4.549 -4.045 1.00 35.34 H new ATOM 0 HD12 ILE A 10 11.745 6.078 -4.702 1.00 35.34 H new ATOM 0 HD13 ILE A 10 13.482 5.708 -4.820 1.00 35.34 H new ATOM 193 N ARG A 11 12.531 10.542 -2.033 1.00 62.22 N ATOM 194 CA ARG A 11 12.544 11.992 -2.178 1.00 43.45 C ATOM 195 C ARG A 11 13.524 12.421 -3.267 1.00 70.11 C ATOM 196 O ARG A 11 14.115 13.499 -3.197 1.00 30.33 O ATOM 197 CB ARG A 11 12.918 12.656 -0.852 1.00 33.25 C ATOM 198 CG ARG A 11 11.965 12.322 0.285 1.00 4.52 C ATOM 199 CD ARG A 11 10.525 12.641 -0.083 1.00 72.24 C ATOM 200 NE ARG A 11 10.337 14.057 -0.386 1.00 45.12 N ATOM 201 CZ ARG A 11 10.201 14.996 0.544 1.00 71.32 C ATOM 202 NH1 ARG A 11 10.231 14.670 1.829 1.00 62.23 N ATOM 203 NH2 ARG A 11 10.034 16.263 0.189 1.00 2.53 N ATOM 0 H ARG A 11 11.622 10.110 -2.198 1.00 62.22 H new ATOM 0 HA ARG A 11 11.543 12.311 -2.467 1.00 43.45 H new ATOM 0 HB2 ARG A 11 13.926 12.349 -0.573 1.00 33.25 H new ATOM 0 HB3 ARG A 11 12.941 13.737 -0.990 1.00 33.25 H new ATOM 0 HG2 ARG A 11 12.052 11.265 0.535 1.00 4.52 H new ATOM 0 HG3 ARG A 11 12.247 12.885 1.175 1.00 4.52 H new ATOM 0 HD2 ARG A 11 10.231 12.044 -0.946 1.00 72.24 H new ATOM 0 HD3 ARG A 11 9.869 12.356 0.740 1.00 72.24 H new ATOM 0 HE ARG A 11 10.309 14.341 -1.365 1.00 45.12 H new ATOM 0 HH11 ARG A 11 10.359 13.696 2.105 1.00 62.23 H new ATOM 0 HH12 ARG A 11 10.126 15.393 2.541 1.00 62.23 H new ATOM 0 HH21 ARG A 11 10.010 16.517 -0.799 1.00 2.53 H new ATOM 0 HH22 ARG A 11 9.930 16.983 0.904 1.00 2.53 H new ATOM 217 N LYS A 12 13.692 11.569 -4.273 1.00 52.52 N ATOM 218 CA LYS A 12 14.599 11.859 -5.378 1.00 33.43 C ATOM 219 C LYS A 12 14.307 13.231 -5.976 1.00 73.14 C ATOM 220 O LYS A 12 15.165 13.833 -6.622 1.00 23.40 O ATOM 221 CB LYS A 12 14.478 10.783 -6.459 1.00 72.51 C ATOM 222 CG LYS A 12 13.106 10.725 -7.109 1.00 63.03 C ATOM 223 CD LYS A 12 12.199 9.726 -6.410 1.00 42.32 C ATOM 224 CE LYS A 12 11.825 8.574 -7.330 1.00 50.32 C ATOM 225 NZ LYS A 12 10.677 8.920 -8.213 1.00 35.11 N ATOM 0 H LYS A 12 13.212 10.672 -4.346 1.00 52.52 H new ATOM 0 HA LYS A 12 15.617 11.862 -4.989 1.00 33.43 H new ATOM 0 HB2 LYS A 12 15.228 10.967 -7.228 1.00 72.51 H new ATOM 0 HB3 LYS A 12 14.704 9.811 -6.020 1.00 72.51 H new ATOM 0 HG2 LYS A 12 12.648 11.714 -7.083 1.00 63.03 H new ATOM 0 HG3 LYS A 12 13.211 10.450 -8.159 1.00 63.03 H new ATOM 0 HD2 LYS A 12 12.699 9.337 -5.523 1.00 42.32 H new ATOM 0 HD3 LYS A 12 11.294 10.230 -6.070 1.00 42.32 H new ATOM 0 HE2 LYS A 12 12.686 8.304 -7.942 1.00 50.32 H new ATOM 0 HE3 LYS A 12 11.572 7.699 -6.732 1.00 50.32 H new ATOM 0 HZ1 LYS A 12 10.453 8.109 -8.825 1.00 35.11 H new ATOM 0 HZ2 LYS A 12 9.848 9.153 -7.630 1.00 35.11 H new ATOM 0 HZ3 LYS A 12 10.927 9.740 -8.802 1.00 35.11 H new TER 239 LYS A 12