USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 -2.278 2.593 -4.700 1.00 63.10 N ATOM 9 CA LEU A 2 -1.720 3.647 -5.540 1.00 3.22 C ATOM 10 C LEU A 2 -2.614 4.883 -5.528 1.00 62.03 C ATOM 11 O LEU A 2 -2.215 5.955 -5.985 1.00 74.42 O ATOM 12 CB LEU A 2 -1.543 3.145 -6.974 1.00 33.43 C ATOM 13 CG LEU A 2 -0.894 1.769 -7.128 1.00 23.14 C ATOM 14 CD1 LEU A 2 -1.954 0.679 -7.162 1.00 23.14 C ATOM 15 CD2 LEU A 2 -0.037 1.721 -8.384 1.00 43.42 C ATOM 0 HA LEU A 2 -0.746 3.922 -5.136 1.00 3.22 H new ATOM 0 HB2 LEU A 2 -2.522 3.118 -7.452 1.00 33.43 H new ATOM 0 HB3 LEU A 2 -0.942 3.871 -7.520 1.00 33.43 H new ATOM 0 HG LEU A 2 -0.250 1.594 -6.266 1.00 23.14 H new ATOM 0 HD11 LEU A 2 -1.473 -0.293 -7.272 1.00 23.14 H new ATOM 0 HD12 LEU A 2 -2.525 0.698 -6.234 1.00 23.14 H new ATOM 0 HD13 LEU A 2 -2.624 0.850 -8.004 1.00 23.14 H new ATOM 0 HD21 LEU A 2 0.417 0.734 -8.477 1.00 43.42 H new ATOM 0 HD22 LEU A 2 -0.659 1.918 -9.257 1.00 43.42 H new ATOM 0 HD23 LEU A 2 0.746 2.476 -8.319 1.00 43.42 H new ATOM 27 N PHE A 3 -3.824 4.727 -5.001 1.00 64.33 N ATOM 28 CA PHE A 3 -4.774 5.830 -4.929 1.00 13.12 C ATOM 29 C PHE A 3 -4.154 7.038 -4.233 1.00 64.10 C ATOM 30 O PHE A 3 -4.536 8.179 -4.487 1.00 52.24 O ATOM 31 CB PHE A 3 -6.039 5.394 -4.186 1.00 61.32 C ATOM 32 CG PHE A 3 -7.153 4.966 -5.099 1.00 4.11 C ATOM 33 CD1 PHE A 3 -6.903 4.127 -6.173 1.00 4.12 C ATOM 34 CD2 PHE A 3 -8.449 5.404 -4.883 1.00 75.31 C ATOM 35 CE1 PHE A 3 -7.925 3.731 -7.014 1.00 52.44 C ATOM 36 CE2 PHE A 3 -9.476 5.011 -5.721 1.00 10.10 C ATOM 37 CZ PHE A 3 -9.213 4.175 -6.789 1.00 34.04 C ATOM 0 H PHE A 3 -4.169 3.847 -4.618 1.00 64.33 H new ATOM 0 HA PHE A 3 -5.038 6.115 -5.947 1.00 13.12 H new ATOM 0 HB2 PHE A 3 -5.792 4.570 -3.517 1.00 61.32 H new ATOM 0 HB3 PHE A 3 -6.387 6.218 -3.563 1.00 61.32 H new ATOM 0 HD1 PHE A 3 -5.897 3.778 -6.355 1.00 4.12 H new ATOM 0 HD2 PHE A 3 -8.660 6.060 -4.051 1.00 75.31 H new ATOM 0 HE1 PHE A 3 -7.717 3.075 -7.846 1.00 52.44 H new ATOM 0 HE2 PHE A 3 -10.483 5.357 -5.541 1.00 10.10 H new ATOM 0 HZ PHE A 3 -10.013 3.869 -7.447 1.00 34.04 H new ATOM 47 N GLY A 4 -3.193 6.777 -3.352 1.00 25.20 N ATOM 48 CA GLY A 4 -2.534 7.851 -2.632 1.00 53.20 C ATOM 49 C GLY A 4 -1.259 8.309 -3.312 1.00 53.02 C ATOM 50 O GLY A 4 -0.732 9.378 -3.004 1.00 22.20 O ATOM 0 H GLY A 4 -2.859 5.841 -3.124 1.00 25.20 H new ATOM 0 HA2 GLY A 4 -3.217 8.696 -2.541 1.00 53.20 H new ATOM 0 HA3 GLY A 4 -2.303 7.518 -1.620 1.00 53.20 H new ATOM 54 N VAL A 5 -0.761 7.498 -4.240 1.00 30.42 N ATOM 55 CA VAL A 5 0.461 7.825 -4.965 1.00 73.22 C ATOM 56 C VAL A 5 0.152 8.607 -6.237 1.00 30.11 C ATOM 57 O VAL A 5 0.763 9.642 -6.506 1.00 13.32 O ATOM 58 CB VAL A 5 1.251 6.555 -5.335 1.00 54.44 C ATOM 59 CG1 VAL A 5 2.612 6.921 -5.907 1.00 10.12 C ATOM 60 CG2 VAL A 5 1.398 5.648 -4.123 1.00 62.15 C ATOM 0 H VAL A 5 -1.185 6.610 -4.507 1.00 30.42 H new ATOM 0 HA VAL A 5 1.068 8.441 -4.301 1.00 73.22 H new ATOM 0 HB VAL A 5 0.697 6.012 -6.101 1.00 54.44 H new ATOM 0 HG11 VAL A 5 3.156 6.012 -6.163 1.00 10.12 H new ATOM 0 HG12 VAL A 5 2.479 7.528 -6.802 1.00 10.12 H new ATOM 0 HG13 VAL A 5 3.178 7.486 -5.166 1.00 10.12 H new ATOM 0 HG21 VAL A 5 1.958 4.756 -4.402 1.00 62.15 H new ATOM 0 HG22 VAL A 5 1.930 6.179 -3.334 1.00 62.15 H new ATOM 0 HG23 VAL A 5 0.411 5.359 -3.763 1.00 62.15 H new ATOM 70 N LEU A 6 -0.800 8.106 -7.016 1.00 41.04 N ATOM 71 CA LEU A 6 -1.191 8.758 -8.261 1.00 54.22 C ATOM 72 C LEU A 6 -1.852 10.105 -7.986 1.00 2.20 C ATOM 73 O LEU A 6 -1.523 11.109 -8.616 1.00 44.44 O ATOM 74 CB LEU A 6 -2.146 7.861 -9.052 1.00 2.34 C ATOM 75 CG LEU A 6 -1.578 7.234 -10.325 1.00 43.43 C ATOM 76 CD1 LEU A 6 -1.324 8.302 -11.378 1.00 60.13 C ATOM 77 CD2 LEU A 6 -0.298 6.470 -10.019 1.00 0.33 C ATOM 0 H LEU A 6 -1.315 7.251 -6.808 1.00 41.04 H new ATOM 0 HA LEU A 6 -0.290 8.929 -8.851 1.00 54.22 H new ATOM 0 HB2 LEU A 6 -2.486 7.059 -8.397 1.00 2.34 H new ATOM 0 HB3 LEU A 6 -3.025 8.447 -9.321 1.00 2.34 H new ATOM 0 HG LEU A 6 -2.312 6.531 -10.719 1.00 43.43 H new ATOM 0 HD11 LEU A 6 -0.920 7.837 -12.277 1.00 60.13 H new ATOM 0 HD12 LEU A 6 -2.260 8.805 -11.619 1.00 60.13 H new ATOM 0 HD13 LEU A 6 -0.610 9.030 -10.993 1.00 60.13 H new ATOM 0 HD21 LEU A 6 0.092 6.031 -10.937 1.00 0.33 H new ATOM 0 HD22 LEU A 6 0.442 7.152 -9.601 1.00 0.33 H new ATOM 0 HD23 LEU A 6 -0.510 5.679 -9.300 1.00 0.33 H new ATOM 89 N ALA A 7 -2.784 10.119 -7.039 1.00 30.22 N ATOM 90 CA ALA A 7 -3.488 11.343 -6.677 1.00 4.01 C ATOM 91 C ALA A 7 -2.507 12.468 -6.363 1.00 23.40 C ATOM 92 O ALA A 7 -2.775 13.636 -6.643 1.00 11.11 O ATOM 93 CB ALA A 7 -4.405 11.093 -5.489 1.00 2.10 C ATOM 0 H ALA A 7 -3.069 9.296 -6.508 1.00 30.22 H new ATOM 0 HA ALA A 7 -4.093 11.651 -7.530 1.00 4.01 H new ATOM 0 HB1 ALA A 7 -4.924 12.016 -5.230 1.00 2.10 H new ATOM 0 HB2 ALA A 7 -5.135 10.326 -5.748 1.00 2.10 H new ATOM 0 HB3 ALA A 7 -3.814 10.758 -4.637 1.00 2.10 H new ATOM 99 N LYS A 8 -1.369 12.108 -5.779 1.00 64.21 N ATOM 100 CA LYS A 8 -0.346 13.086 -5.427 1.00 32.11 C ATOM 101 C LYS A 8 0.174 13.801 -6.670 1.00 31.21 C ATOM 102 O LYS A 8 0.391 15.013 -6.656 1.00 60.42 O ATOM 103 CB LYS A 8 0.812 12.403 -4.696 1.00 60.02 C ATOM 104 CG LYS A 8 0.909 12.777 -3.227 1.00 62.32 C ATOM 105 CD LYS A 8 1.739 14.033 -3.025 1.00 50.52 C ATOM 106 CE LYS A 8 2.038 14.273 -1.553 1.00 51.43 C ATOM 107 NZ LYS A 8 3.454 14.677 -1.334 1.00 3.33 N ATOM 0 H LYS A 8 -1.132 11.145 -5.539 1.00 64.21 H new ATOM 0 HA LYS A 8 -0.798 13.826 -4.767 1.00 32.11 H new ATOM 0 HB2 LYS A 8 0.697 11.322 -4.780 1.00 60.02 H new ATOM 0 HB3 LYS A 8 1.747 12.664 -5.191 1.00 60.02 H new ATOM 0 HG2 LYS A 8 -0.092 12.932 -2.823 1.00 62.32 H new ATOM 0 HG3 LYS A 8 1.353 11.953 -2.669 1.00 62.32 H new ATOM 0 HD2 LYS A 8 2.674 13.945 -3.578 1.00 50.52 H new ATOM 0 HD3 LYS A 8 1.207 14.892 -3.434 1.00 50.52 H new ATOM 0 HE2 LYS A 8 1.375 15.049 -1.170 1.00 51.43 H new ATOM 0 HE3 LYS A 8 1.827 13.366 -0.987 1.00 51.43 H new ATOM 0 HZ1 LYS A 8 3.618 14.831 -0.319 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 4.086 13.926 -1.677 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.648 15.557 -1.854 1.00 3.33 H new ATOM 121 N VAL A 9 0.371 13.043 -7.744 1.00 53.12 N ATOM 122 CA VAL A 9 0.863 13.605 -8.996 1.00 72.14 C ATOM 123 C VAL A 9 -0.262 14.276 -9.777 1.00 3.10 C ATOM 124 O VAL A 9 -0.034 15.238 -10.510 1.00 30.01 O ATOM 125 CB VAL A 9 1.512 12.523 -9.880 1.00 51.31 C ATOM 126 CG1 VAL A 9 2.105 13.144 -11.135 1.00 42.45 C ATOM 127 CG2 VAL A 9 2.573 11.763 -9.099 1.00 10.54 C ATOM 0 H VAL A 9 0.197 12.038 -7.772 1.00 53.12 H new ATOM 0 HA VAL A 9 1.615 14.350 -8.735 1.00 72.14 H new ATOM 0 HB VAL A 9 0.740 11.815 -10.183 1.00 51.31 H new ATOM 0 HG11 VAL A 9 2.559 12.365 -11.747 1.00 42.45 H new ATOM 0 HG12 VAL A 9 1.317 13.639 -11.703 1.00 42.45 H new ATOM 0 HG13 VAL A 9 2.864 13.874 -10.856 1.00 42.45 H new ATOM 0 HG21 VAL A 9 3.021 11.003 -9.739 1.00 10.54 H new ATOM 0 HG22 VAL A 9 3.345 12.456 -8.764 1.00 10.54 H new ATOM 0 HG23 VAL A 9 2.115 11.285 -8.233 1.00 10.54 H new