USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 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+ 156:sc= -0.0303 (180deg=-0.423) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 -0.004 1.179 -2.074 1.00 21.44 N ATOM 9 CA LEU A 2 -0.183 2.199 -3.101 1.00 31.03 C ATOM 10 C LEU A 2 -0.982 3.381 -2.561 1.00 35.52 C ATOM 11 O LEU A 2 -1.050 4.437 -3.189 1.00 42.13 O ATOM 12 CB LEU A 2 -0.890 1.605 -4.320 1.00 33.30 C ATOM 13 CG LEU A 2 -0.357 0.260 -4.816 1.00 12.11 C ATOM 14 CD1 LEU A 2 -1.098 -0.887 -4.147 1.00 21.41 C ATOM 15 CD2 LEU A 2 -0.477 0.164 -6.330 1.00 13.32 C ATOM 0 HA LEU A 2 0.803 2.556 -3.399 1.00 31.03 H new ATOM 0 HB2 LEU A 2 -1.947 1.488 -4.081 1.00 33.30 H new ATOM 0 HB3 LEU A 2 -0.826 2.323 -5.138 1.00 33.30 H new ATOM 0 HG LEU A 2 0.698 0.188 -4.550 1.00 12.11 H new ATOM 0 HD11 LEU A 2 -0.705 -1.836 -4.512 1.00 21.41 H new ATOM 0 HD12 LEU A 2 -0.960 -0.829 -3.067 1.00 21.41 H new ATOM 0 HD13 LEU A 2 -2.160 -0.820 -4.381 1.00 21.41 H new ATOM 0 HD21 LEU A 2 -0.093 -0.800 -6.665 1.00 13.32 H new ATOM 0 HD22 LEU A 2 -1.524 0.258 -6.619 1.00 13.32 H new ATOM 0 HD23 LEU A 2 0.100 0.965 -6.792 1.00 13.32 H new ATOM 27 N PHE A 3 -1.585 3.195 -1.391 1.00 54.31 N ATOM 28 CA PHE A 3 -2.379 4.246 -0.765 1.00 53.33 C ATOM 29 C PHE A 3 -1.571 5.534 -0.635 1.00 21.24 C ATOM 30 O PHE A 3 -2.128 6.631 -0.619 1.00 62.32 O ATOM 31 CB PHE A 3 -2.866 3.795 0.613 1.00 35.40 C ATOM 32 CG PHE A 3 -4.263 3.241 0.603 1.00 24.35 C ATOM 33 CD1 PHE A 3 -4.659 2.342 -0.374 1.00 24.54 C ATOM 34 CD2 PHE A 3 -5.179 3.619 1.572 1.00 63.33 C ATOM 35 CE1 PHE A 3 -5.943 1.831 -0.385 1.00 2.00 C ATOM 36 CE2 PHE A 3 -6.464 3.111 1.566 1.00 54.14 C ATOM 37 CZ PHE A 3 -6.846 2.215 0.586 1.00 15.34 C ATOM 0 H PHE A 3 -1.539 2.327 -0.858 1.00 54.31 H new ATOM 0 HA PHE A 3 -3.242 4.442 -1.401 1.00 53.33 H new ATOM 0 HB2 PHE A 3 -2.186 3.036 1.000 1.00 35.40 H new ATOM 0 HB3 PHE A 3 -2.824 4.641 1.299 1.00 35.40 H new ATOM 0 HD1 PHE A 3 -3.956 2.037 -1.135 1.00 24.54 H new ATOM 0 HD2 PHE A 3 -4.885 4.319 2.341 1.00 63.33 H new ATOM 0 HE1 PHE A 3 -6.240 1.132 -1.153 1.00 2.00 H new ATOM 0 HE2 PHE A 3 -7.169 3.414 2.326 1.00 54.14 H new ATOM 0 HZ PHE A 3 -7.849 1.816 0.580 1.00 15.34 H new ATOM 47 N GLY A 4 -0.252 5.391 -0.540 1.00 73.21 N ATOM 48 CA GLY A 4 0.612 6.549 -0.411 1.00 42.32 C ATOM 49 C GLY A 4 1.144 7.027 -1.748 1.00 2.44 C ATOM 50 O GLY A 4 1.652 8.143 -1.859 1.00 4.23 O ATOM 0 H GLY A 4 0.233 4.494 -0.550 1.00 73.21 H new ATOM 0 HA2 GLY A 4 0.061 7.358 0.068 1.00 42.32 H new ATOM 0 HA3 GLY A 4 1.449 6.303 0.243 1.00 42.32 H new ATOM 54 N VAL A 5 1.029 6.181 -2.766 1.00 22.41 N ATOM 55 CA VAL A 5 1.503 6.522 -4.102 1.00 1.43 C ATOM 56 C VAL A 5 0.408 7.200 -4.917 1.00 15.43 C ATOM 57 O VAL A 5 0.637 8.234 -5.547 1.00 74.52 O ATOM 58 CB VAL A 5 1.994 5.274 -4.859 1.00 53.45 C ATOM 59 CG1 VAL A 5 2.669 5.672 -6.163 1.00 3.31 C ATOM 60 CG2 VAL A 5 2.937 4.459 -3.988 1.00 33.11 C ATOM 0 H VAL A 5 0.611 5.253 -2.691 1.00 22.41 H new ATOM 0 HA VAL A 5 2.337 7.212 -3.975 1.00 1.43 H new ATOM 0 HB VAL A 5 1.131 4.653 -5.099 1.00 53.45 H new ATOM 0 HG11 VAL A 5 3.010 4.777 -6.684 1.00 3.31 H new ATOM 0 HG12 VAL A 5 1.959 6.210 -6.791 1.00 3.31 H new ATOM 0 HG13 VAL A 5 3.523 6.315 -5.949 1.00 3.31 H new ATOM 0 HG21 VAL A 5 3.274 3.581 -4.539 1.00 33.11 H new ATOM 0 HG22 VAL A 5 3.798 5.069 -3.715 1.00 33.11 H new ATOM 0 HG23 VAL A 5 2.416 4.142 -3.085 1.00 33.11 H new ATOM 70 N LEU A 6 -0.784 6.613 -4.900 1.00 1.34 N ATOM 71 CA LEU A 6 -1.917 7.161 -5.637 1.00 34.20 C ATOM 72 C LEU A 6 -2.293 8.543 -5.111 1.00 64.34 C ATOM 73 O LEU A 6 -2.821 9.375 -5.848 1.00 1.23 O ATOM 74 CB LEU A 6 -3.119 6.220 -5.535 1.00 55.35 C ATOM 75 CG LEU A 6 -3.696 5.723 -6.861 1.00 71.43 C ATOM 76 CD1 LEU A 6 -3.771 4.204 -6.874 1.00 63.33 C ATOM 77 CD2 LEU A 6 -5.071 6.328 -7.106 1.00 3.12 C ATOM 0 H LEU A 6 -0.991 5.758 -4.384 1.00 1.34 H new ATOM 0 HA LEU A 6 -1.626 7.258 -6.683 1.00 34.20 H new ATOM 0 HB2 LEU A 6 -2.828 5.354 -4.941 1.00 55.35 H new ATOM 0 HB3 LEU A 6 -3.910 6.731 -4.986 1.00 55.35 H new ATOM 0 HG LEU A 6 -3.033 6.041 -7.665 1.00 71.43 H new ATOM 0 HD11 LEU A 6 -4.184 3.868 -7.825 1.00 63.33 H new ATOM 0 HD12 LEU A 6 -2.771 3.789 -6.746 1.00 63.33 H new ATOM 0 HD13 LEU A 6 -4.412 3.864 -6.060 1.00 63.33 H new ATOM 0 HD21 LEU A 6 -5.466 5.963 -8.054 1.00 3.12 H new ATOM 0 HD22 LEU A 6 -5.744 6.041 -6.298 1.00 3.12 H new ATOM 0 HD23 LEU A 6 -4.989 7.414 -7.141 1.00 3.12 H new ATOM 89 N ALA A 7 -2.014 8.780 -3.834 1.00 22.12 N ATOM 90 CA ALA A 7 -2.318 10.062 -3.211 1.00 11.11 C ATOM 91 C ALA A 7 -1.421 11.166 -3.760 1.00 25.12 C ATOM 92 O ALA A 7 -1.840 12.317 -3.885 1.00 23.20 O ATOM 93 CB ALA A 7 -2.172 9.963 -1.700 1.00 25.33 C ATOM 0 H ALA A 7 -1.578 8.101 -3.210 1.00 22.12 H new ATOM 0 HA ALA A 7 -3.351 10.317 -3.449 1.00 11.11 H new ATOM 0 HB1 ALA A 7 -2.402 10.928 -1.248 1.00 25.33 H new ATOM 0 HB2 ALA A 7 -2.860 9.209 -1.317 1.00 25.33 H new ATOM 0 HB3 ALA A 7 -1.149 9.681 -1.451 1.00 25.33 H new ATOM 99 N LYS A 8 -0.183 10.808 -4.086 1.00 10.43 N ATOM 100 CA LYS A 8 0.775 11.768 -4.622 1.00 71.11 C ATOM 101 C LYS A 8 0.277 12.356 -5.938 1.00 51.04 C ATOM 102 O LYS A 8 0.590 13.497 -6.278 1.00 15.43 O ATOM 103 CB LYS A 8 2.135 11.099 -4.832 1.00 60.34 C ATOM 104 CG LYS A 8 3.030 11.141 -3.606 1.00 10.21 C ATOM 105 CD LYS A 8 4.064 12.250 -3.709 1.00 22.35 C ATOM 106 CE LYS A 8 5.213 11.857 -4.625 1.00 54.34 C ATOM 107 NZ LYS A 8 5.154 12.578 -5.927 1.00 43.41 N ATOM 0 H LYS A 8 0.180 9.860 -3.988 1.00 10.43 H new ATOM 0 HA LYS A 8 0.883 12.578 -3.900 1.00 71.11 H new ATOM 0 HB2 LYS A 8 1.978 10.060 -5.121 1.00 60.34 H new ATOM 0 HB3 LYS A 8 2.646 11.587 -5.662 1.00 60.34 H new ATOM 0 HG2 LYS A 8 2.421 11.292 -2.715 1.00 10.21 H new ATOM 0 HG3 LYS A 8 3.534 10.182 -3.489 1.00 10.21 H new ATOM 0 HD2 LYS A 8 3.591 13.157 -4.086 1.00 22.35 H new ATOM 0 HD3 LYS A 8 4.451 12.481 -2.717 1.00 22.35 H new ATOM 0 HE2 LYS A 8 6.161 12.073 -4.132 1.00 54.34 H new ATOM 0 HE3 LYS A 8 5.184 10.782 -4.803 1.00 54.34 H new ATOM 0 HZ1 LYS A 8 6.105 12.617 -6.346 1.00 43.41 H new ATOM 0 HZ2 LYS A 8 4.512 12.076 -6.573 1.00 43.41 H new ATOM 0 HZ3 LYS A 8 4.804 13.545 -5.773 1.00 43.41 H new ATOM 121 N VAL A 9 -0.501 11.570 -6.676 1.00 61.10 N ATOM 122 CA VAL A 9 -1.044 12.014 -7.954 1.00 34.10 C ATOM 123 C VAL A 9 -2.039 13.153 -7.762 1.00 74.10 C ATOM 124 O VAL A 9 -2.187 14.014 -8.629 1.00 35.13 O ATOM 125 CB VAL A 9 -1.740 10.859 -8.700 1.00 0.54 C ATOM 126 CG1 VAL A 9 -2.214 11.318 -10.070 1.00 61.34 C ATOM 127 CG2 VAL A 9 -0.806 9.665 -8.821 1.00 60.11 C ATOM 0 H VAL A 9 -0.769 10.622 -6.410 1.00 61.10 H new ATOM 0 HA VAL A 9 -0.203 12.367 -8.550 1.00 34.10 H new ATOM 0 HB VAL A 9 -2.613 10.551 -8.125 1.00 0.54 H new ATOM 0 HG11 VAL A 9 -2.703 10.489 -10.582 1.00 61.34 H new ATOM 0 HG12 VAL A 9 -2.920 12.140 -9.954 1.00 61.34 H new ATOM 0 HG13 VAL A 9 -1.359 11.654 -10.657 1.00 61.34 H new ATOM 0 HG21 VAL A 9 -1.313 8.858 -9.350 1.00 60.11 H new ATOM 0 HG22 VAL A 9 0.087 9.956 -9.374 1.00 60.11 H new ATOM 0 HG23 VAL A 9 -0.522 9.323 -7.826 1.00 60.11 H new