USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 Single : A 12 HIS : no HD1:sc= -0.0303 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 1.728 3.701 -1.819 1.00 43.24 N ATOM 9 CA LEU A 2 3.163 3.958 -1.756 1.00 70.41 C ATOM 10 C LEU A 2 3.487 4.972 -0.665 1.00 1.55 C ATOM 11 O LEU A 2 4.553 4.921 -0.051 1.00 21.44 O ATOM 12 CB LEU A 2 3.671 4.465 -3.107 1.00 35.10 C ATOM 13 CG LEU A 2 3.843 3.408 -4.199 1.00 11.41 C ATOM 14 CD1 LEU A 2 3.123 3.832 -5.470 1.00 0.02 C ATOM 15 CD2 LEU A 2 5.319 3.164 -4.476 1.00 60.12 C ATOM 0 HA LEU A 2 3.664 3.021 -1.515 1.00 70.41 H new ATOM 0 HB2 LEU A 2 2.980 5.225 -3.471 1.00 35.10 H new ATOM 0 HB3 LEU A 2 4.631 4.956 -2.950 1.00 35.10 H new ATOM 0 HG LEU A 2 3.400 2.475 -3.849 1.00 11.41 H new ATOM 0 HD11 LEU A 2 3.256 3.068 -6.236 1.00 0.02 H new ATOM 0 HD12 LEU A 2 2.060 3.956 -5.262 1.00 0.02 H new ATOM 0 HD13 LEU A 2 3.536 4.777 -5.824 1.00 0.02 H new ATOM 0 HD21 LEU A 2 5.423 2.409 -5.255 1.00 60.12 H new ATOM 0 HD22 LEU A 2 5.786 4.092 -4.805 1.00 60.12 H new ATOM 0 HD23 LEU A 2 5.807 2.815 -3.566 1.00 60.12 H new ATOM 27 N PHE A 3 2.560 5.894 -0.426 1.00 74.12 N ATOM 28 CA PHE A 3 2.746 6.921 0.593 1.00 71.55 C ATOM 29 C PHE A 3 3.104 6.294 1.937 1.00 61.11 C ATOM 30 O PHE A 3 3.897 6.845 2.699 1.00 21.23 O ATOM 31 CB PHE A 3 1.478 7.766 0.733 1.00 62.23 C ATOM 32 CG PHE A 3 1.743 9.244 0.754 1.00 11.25 C ATOM 33 CD1 PHE A 3 2.369 9.865 -0.314 1.00 51.04 C ATOM 34 CD2 PHE A 3 1.365 10.013 1.843 1.00 2.05 C ATOM 35 CE1 PHE A 3 2.614 11.225 -0.296 1.00 42.04 C ATOM 36 CE2 PHE A 3 1.608 11.374 1.867 1.00 74.41 C ATOM 37 CZ PHE A 3 2.232 11.980 0.795 1.00 40.51 C ATOM 0 H PHE A 3 1.672 5.951 -0.924 1.00 74.12 H new ATOM 0 HA PHE A 3 3.569 7.563 0.281 1.00 71.55 H new ATOM 0 HB2 PHE A 3 0.805 7.537 -0.093 1.00 62.23 H new ATOM 0 HB3 PHE A 3 0.962 7.484 1.651 1.00 62.23 H new ATOM 0 HD1 PHE A 3 2.669 9.280 -1.171 1.00 51.04 H new ATOM 0 HD2 PHE A 3 0.875 9.544 2.683 1.00 2.05 H new ATOM 0 HE1 PHE A 3 3.104 11.697 -1.135 1.00 42.04 H new ATOM 0 HE2 PHE A 3 1.310 11.962 2.723 1.00 74.41 H new ATOM 0 HZ PHE A 3 2.421 13.043 0.810 1.00 40.51 H new ATOM 47 N GLY A 4 2.512 5.138 2.221 1.00 64.52 N ATOM 48 CA GLY A 4 2.780 4.455 3.473 1.00 24.20 C ATOM 49 C GLY A 4 4.119 3.743 3.470 1.00 11.24 C ATOM 50 O GLY A 4 4.728 3.546 4.522 1.00 13.42 O ATOM 0 H GLY A 4 1.852 4.662 1.606 1.00 64.52 H new ATOM 0 HA2 GLY A 4 2.758 5.177 4.289 1.00 24.20 H new ATOM 0 HA3 GLY A 4 1.988 3.732 3.666 1.00 24.20 H new ATOM 54 N VAL A 5 4.578 3.354 2.285 1.00 4.43 N ATOM 55 CA VAL A 5 5.853 2.660 2.150 1.00 61.30 C ATOM 56 C VAL A 5 7.021 3.639 2.202 1.00 74.33 C ATOM 57 O VAL A 5 8.121 3.288 2.629 1.00 22.34 O ATOM 58 CB VAL A 5 5.922 1.865 0.833 1.00 61.24 C ATOM 59 CG1 VAL A 5 7.166 0.990 0.801 1.00 1.10 C ATOM 60 CG2 VAL A 5 4.666 1.026 0.650 1.00 10.34 C ATOM 0 H VAL A 5 4.086 3.508 1.405 1.00 4.43 H new ATOM 0 HA VAL A 5 5.926 1.967 2.988 1.00 61.30 H new ATOM 0 HB VAL A 5 5.983 2.572 0.006 1.00 61.24 H new ATOM 0 HG11 VAL A 5 7.197 0.436 -0.137 1.00 1.10 H new ATOM 0 HG12 VAL A 5 8.054 1.617 0.882 1.00 1.10 H new ATOM 0 HG13 VAL A 5 7.139 0.289 1.635 1.00 1.10 H new ATOM 0 HG21 VAL A 5 4.732 0.471 -0.286 1.00 10.34 H new ATOM 0 HG22 VAL A 5 4.571 0.327 1.481 1.00 10.34 H new ATOM 0 HG23 VAL A 5 3.793 1.678 0.624 1.00 10.34 H new ATOM 70 N LEU A 6 6.774 4.868 1.764 1.00 10.51 N ATOM 71 CA LEU A 6 7.805 5.901 1.761 1.00 60.43 C ATOM 72 C LEU A 6 8.238 6.242 3.183 1.00 51.42 C ATOM 73 O LEU A 6 9.362 6.689 3.410 1.00 51.14 O ATOM 74 CB LEU A 6 7.294 7.158 1.055 1.00 73.31 C ATOM 75 CG LEU A 6 8.173 7.699 -0.073 1.00 72.42 C ATOM 76 CD1 LEU A 6 7.600 8.997 -0.620 1.00 61.25 C ATOM 77 CD2 LEU A 6 9.599 7.907 0.415 1.00 30.31 C ATOM 0 H LEU A 6 5.869 5.174 1.406 1.00 10.51 H new ATOM 0 HA LEU A 6 8.669 5.515 1.221 1.00 60.43 H new ATOM 0 HB2 LEU A 6 6.305 6.945 0.648 1.00 73.31 H new ATOM 0 HB3 LEU A 6 7.170 7.944 1.800 1.00 73.31 H new ATOM 0 HG LEU A 6 8.190 6.965 -0.879 1.00 72.42 H new ATOM 0 HD11 LEU A 6 8.239 9.367 -1.422 1.00 61.25 H new ATOM 0 HD12 LEU A 6 6.598 8.817 -1.008 1.00 61.25 H new ATOM 0 HD13 LEU A 6 7.552 9.738 0.178 1.00 61.25 H new ATOM 0 HD21 LEU A 6 10.210 8.292 -0.401 1.00 30.31 H new ATOM 0 HD22 LEU A 6 9.601 8.621 1.239 1.00 30.31 H new ATOM 0 HD23 LEU A 6 10.009 6.957 0.758 1.00 30.31 H new ATOM 89 N ALA A 7 7.339 6.027 4.137 1.00 14.44 N ATOM 90 CA ALA A 7 7.629 6.309 5.538 1.00 71.42 C ATOM 91 C ALA A 7 8.740 5.404 6.060 1.00 1.44 C ATOM 92 O ALA A 7 9.549 5.815 6.893 1.00 62.13 O ATOM 93 CB ALA A 7 6.373 6.145 6.380 1.00 14.25 C ATOM 0 H ALA A 7 6.403 5.658 3.966 1.00 14.44 H new ATOM 0 HA ALA A 7 7.971 7.341 5.613 1.00 71.42 H new ATOM 0 HB1 ALA A 7 6.604 6.359 7.424 1.00 14.25 H new ATOM 0 HB2 ALA A 7 5.607 6.836 6.029 1.00 14.25 H new ATOM 0 HB3 ALA A 7 6.007 5.122 6.292 1.00 14.25 H new ATOM 99 N LYS A 8 8.774 4.171 5.568 1.00 74.15 N ATOM 100 CA LYS A 8 9.786 3.207 5.984 1.00 53.42 C ATOM 101 C LYS A 8 11.185 3.801 5.860 1.00 24.02 C ATOM 102 O LYS A 8 12.081 3.473 6.639 1.00 14.22 O ATOM 103 CB LYS A 8 9.684 1.934 5.141 1.00 21.14 C ATOM 104 CG LYS A 8 10.894 1.693 4.255 1.00 32.31 C ATOM 105 CD LYS A 8 10.724 0.443 3.408 1.00 23.52 C ATOM 106 CE LYS A 8 10.788 0.763 1.923 1.00 74.13 C ATOM 107 NZ LYS A 8 10.671 -0.463 1.085 1.00 21.15 N ATOM 0 H LYS A 8 8.111 3.815 4.879 1.00 74.15 H new ATOM 0 HA LYS A 8 9.607 2.958 7.030 1.00 53.42 H new ATOM 0 HB2 LYS A 8 9.553 1.079 5.804 1.00 21.14 H new ATOM 0 HB3 LYS A 8 8.793 1.992 4.516 1.00 21.14 H new ATOM 0 HG2 LYS A 8 11.049 2.555 3.606 1.00 32.31 H new ATOM 0 HG3 LYS A 8 11.786 1.596 4.874 1.00 32.31 H new ATOM 0 HD2 LYS A 8 11.503 -0.277 3.660 1.00 23.52 H new ATOM 0 HD3 LYS A 8 9.768 -0.027 3.639 1.00 23.52 H new ATOM 0 HE2 LYS A 8 9.987 1.456 1.666 1.00 74.13 H new ATOM 0 HE3 LYS A 8 11.729 1.267 1.700 1.00 74.13 H new ATOM 0 HZ1 LYS A 8 10.719 -0.202 0.079 1.00 21.15 H new ATOM 0 HZ2 LYS A 8 11.450 -1.114 1.311 1.00 21.15 H new ATOM 0 HZ3 LYS A 8 9.762 -0.930 1.278 1.00 21.15 H new ATOM 121 N VAL A 9 11.367 4.677 4.877 1.00 2.23 N ATOM 122 CA VAL A 9 12.657 5.319 4.654 1.00 63.54 C ATOM 123 C VAL A 9 12.809 6.565 5.519 1.00 73.24 C ATOM 124 O VAL A 9 13.868 6.807 6.096 1.00 42.23 O ATOM 125 CB VAL A 9 12.842 5.708 3.175 1.00 73.21 C ATOM 126 CG1 VAL A 9 14.260 6.196 2.924 1.00 65.41 C ATOM 127 CG2 VAL A 9 12.505 4.533 2.269 1.00 20.01 C ATOM 0 H VAL A 9 10.637 4.958 4.222 1.00 2.23 H new ATOM 0 HA VAL A 9 13.423 4.594 4.930 1.00 63.54 H new ATOM 0 HB VAL A 9 12.157 6.524 2.944 1.00 73.21 H new ATOM 0 HG11 VAL A 9 14.371 6.466 1.874 1.00 65.41 H new ATOM 0 HG12 VAL A 9 14.460 7.068 3.546 1.00 65.41 H new ATOM 0 HG13 VAL A 9 14.967 5.404 3.172 1.00 65.41 H new ATOM 0 HG21 VAL A 9 12.641 4.826 1.228 1.00 20.01 H new ATOM 0 HG22 VAL A 9 13.163 3.695 2.500 1.00 20.01 H new ATOM 0 HG23 VAL A 9 11.469 4.235 2.430 1.00 20.01 H new ATOM 137 N ALA A 10 11.742 7.352 5.604 1.00 14.31 N ATOM 138 CA ALA A 10 11.755 8.573 6.401 1.00 73.22 C ATOM 139 C ALA A 10 12.229 8.295 7.823 1.00 21.22 C ATOM 140 O ALA A 10 12.855 9.144 8.456 1.00 44.32 O ATOM 141 CB ALA A 10 10.372 9.207 6.418 1.00 34.31 C ATOM 0 H ALA A 10 10.858 7.166 5.131 1.00 14.31 H new ATOM 0 HA ALA A 10 12.456 9.270 5.942 1.00 73.22 H new ATOM 0 HB1 ALA A 10 10.397 10.118 7.017 1.00 34.31 H new ATOM 0 HB2 ALA A 10 10.071 9.451 5.399 1.00 34.31 H new ATOM 0 HB3 ALA A 10 9.656 8.508 6.850 1.00 34.31 H new ATOM 147 N ALA A 11 11.926 7.100 8.320 1.00 14.23 N ATOM 148 CA ALA A 11 12.322 6.710 9.668 1.00 44.34 C ATOM 149 C ALA A 11 13.831 6.831 9.852 1.00 23.21 C ATOM 150 O ALA A 11 14.316 7.041 10.965 1.00 61.35 O ATOM 151 CB ALA A 11 11.865 5.289 9.962 1.00 15.52 C ATOM 0 H ALA A 11 11.408 6.385 7.809 1.00 14.23 H new ATOM 0 HA ALA A 11 11.840 7.388 10.373 1.00 44.34 H new ATOM 0 HB1 ALA A 11 12.167 5.011 10.972 1.00 15.52 H new ATOM 0 HB2 ALA A 11 10.780 5.231 9.879 1.00 15.52 H new ATOM 0 HB3 ALA A 11 12.320 4.605 9.246 1.00 15.52 H new ATOM 157 N HIS A 12 14.570 6.696 8.755 1.00 54.20 N ATOM 158 CA HIS A 12 16.025 6.790 8.796 1.00 14.14 C ATOM 159 C HIS A 12 16.555 7.546 7.582 1.00 40.20 C ATOM 160 O HIS A 12 17.034 6.906 6.666 1.00 22.05 O ATOM 161 CB HIS A 12 16.645 5.394 8.854 1.00 44.04 C ATOM 162 CG HIS A 12 18.065 5.389 9.330 1.00 45.03 C ATOM 163 ND1 HIS A 12 18.813 4.237 9.457 1.00 54.15 N ATOM 164 CD2 HIS A 12 18.876 6.405 9.709 1.00 74.11 C ATOM 165 CE1 HIS A 12 20.020 4.544 9.895 1.00 44.31 C ATOM 166 NE2 HIS A 12 20.085 5.854 10.056 1.00 73.33 N ATOM 0 H HIS A 12 14.185 6.521 7.827 1.00 54.20 H new ATOM 0 HA HIS A 12 16.304 7.341 9.694 1.00 14.14 H new ATOM 0 HB2 HIS A 12 16.047 4.767 9.515 1.00 44.04 H new ATOM 0 HB3 HIS A 12 16.601 4.944 7.862 1.00 44.04 H new ATOM 0 HD2 HIS A 12 18.620 7.454 9.734 1.00 74.11 H new ATOM 0 HE1 HIS A 12 20.819 3.843 10.089 1.00 44.31 H new ATOM 0 HE2 HIS A 12 20.900 6.372 10.384 1.00 73.33 H new