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+ -134:sc= 0 (180deg=-0.344) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 1.300 2.116 0.278 1.00 62.23 N ATOM 9 CA LEU A 2 1.152 2.715 -1.044 1.00 2.50 C ATOM 10 C LEU A 2 -0.110 3.569 -1.116 1.00 62.05 C ATOM 11 O LEU A 2 -0.300 4.336 -2.060 1.00 44.44 O ATOM 12 CB LEU A 2 1.108 1.627 -2.118 1.00 33.35 C ATOM 13 CG LEU A 2 2.171 0.533 -2.009 1.00 43.43 C ATOM 14 CD1 LEU A 2 1.667 -0.619 -1.155 1.00 21.13 C ATOM 15 CD2 LEU A 2 2.571 0.039 -3.392 1.00 1.50 C ATOM 0 HA LEU A 2 2.014 3.357 -1.223 1.00 2.50 H new ATOM 0 HB2 LEU A 2 0.126 1.155 -2.089 1.00 33.35 H new ATOM 0 HB3 LEU A 2 1.204 2.103 -3.094 1.00 33.35 H new ATOM 0 HG LEU A 2 3.052 0.956 -1.527 1.00 43.43 H new ATOM 0 HD11 LEU A 2 2.437 -1.387 -1.089 1.00 21.13 H new ATOM 0 HD12 LEU A 2 1.432 -0.255 -0.155 1.00 21.13 H new ATOM 0 HD13 LEU A 2 0.770 -1.042 -1.607 1.00 21.13 H new ATOM 0 HD21 LEU A 2 3.328 -0.739 -3.295 1.00 1.50 H new ATOM 0 HD22 LEU A 2 1.696 -0.367 -3.900 1.00 1.50 H new ATOM 0 HD23 LEU A 2 2.975 0.869 -3.972 1.00 1.50 H new ATOM 27 N PHE A 3 -0.969 3.432 -0.112 1.00 74.54 N ATOM 28 CA PHE A 3 -2.213 4.191 -0.061 1.00 72.14 C ATOM 29 C PHE A 3 -1.943 5.687 -0.197 1.00 32.44 C ATOM 30 O PHE A 3 -2.792 6.441 -0.670 1.00 45.50 O ATOM 31 CB PHE A 3 -2.953 3.911 1.248 1.00 11.24 C ATOM 32 CG PHE A 3 -4.019 2.860 1.122 1.00 4.13 C ATOM 33 CD1 PHE A 3 -3.769 1.680 0.440 1.00 12.22 C ATOM 34 CD2 PHE A 3 -5.270 3.052 1.686 1.00 41.35 C ATOM 35 CE1 PHE A 3 -4.747 0.711 0.323 1.00 74.34 C ATOM 36 CE2 PHE A 3 -6.252 2.086 1.572 1.00 42.44 C ATOM 37 CZ PHE A 3 -5.991 0.915 0.888 1.00 23.32 C ATOM 0 H PHE A 3 -0.827 2.802 0.678 1.00 74.54 H new ATOM 0 HA PHE A 3 -2.837 3.875 -0.897 1.00 72.14 H new ATOM 0 HB2 PHE A 3 -2.232 3.597 2.003 1.00 11.24 H new ATOM 0 HB3 PHE A 3 -3.406 4.836 1.605 1.00 11.24 H new ATOM 0 HD1 PHE A 3 -2.799 1.516 -0.005 1.00 12.22 H new ATOM 0 HD2 PHE A 3 -5.480 3.967 2.221 1.00 41.35 H new ATOM 0 HE1 PHE A 3 -4.539 -0.205 -0.210 1.00 74.34 H new ATOM 0 HE2 PHE A 3 -7.223 2.247 2.017 1.00 42.44 H new ATOM 0 HZ PHE A 3 -6.758 0.160 0.795 1.00 23.32 H new ATOM 47 N GLY A 4 -0.754 6.108 0.224 1.00 72.10 N ATOM 48 CA GLY A 4 -0.393 7.511 0.143 1.00 41.05 C ATOM 49 C GLY A 4 0.365 7.842 -1.128 1.00 24.43 C ATOM 50 O GLY A 4 0.501 9.010 -1.493 1.00 34.44 O ATOM 0 H GLY A 4 -0.035 5.502 0.620 1.00 72.10 H new ATOM 0 HA2 GLY A 4 -1.296 8.119 0.192 1.00 41.05 H new ATOM 0 HA3 GLY A 4 0.217 7.776 1.006 1.00 41.05 H new ATOM 54 N VAL A 5 0.863 6.811 -1.803 1.00 64.31 N ATOM 55 CA VAL A 5 1.613 6.997 -3.040 1.00 10.33 C ATOM 56 C VAL A 5 0.694 6.933 -4.254 1.00 51.24 C ATOM 57 O VAL A 5 0.995 7.501 -5.305 1.00 62.34 O ATOM 58 CB VAL A 5 2.720 5.937 -3.191 1.00 32.24 C ATOM 59 CG1 VAL A 5 3.617 6.265 -4.374 1.00 54.53 C ATOM 60 CG2 VAL A 5 3.532 5.829 -1.909 1.00 44.51 C ATOM 0 H VAL A 5 0.761 5.838 -1.514 1.00 64.31 H new ATOM 0 HA VAL A 5 2.072 7.984 -2.986 1.00 10.33 H new ATOM 0 HB VAL A 5 2.251 4.971 -3.380 1.00 32.24 H new ATOM 0 HG11 VAL A 5 4.393 5.505 -4.464 1.00 54.53 H new ATOM 0 HG12 VAL A 5 3.022 6.286 -5.287 1.00 54.53 H new ATOM 0 HG13 VAL A 5 4.080 7.240 -4.220 1.00 54.53 H new ATOM 0 HG21 VAL A 5 4.310 5.075 -2.033 1.00 44.51 H new ATOM 0 HG22 VAL A 5 3.992 6.792 -1.687 1.00 44.51 H new ATOM 0 HG23 VAL A 5 2.877 5.542 -1.086 1.00 44.51 H new ATOM 70 N LEU A 6 -0.429 6.239 -4.104 1.00 3.22 N ATOM 71 CA LEU A 6 -1.394 6.101 -5.189 1.00 20.22 C ATOM 72 C LEU A 6 -2.372 7.272 -5.201 1.00 24.44 C ATOM 73 O LEU A 6 -2.803 7.722 -6.261 1.00 72.03 O ATOM 74 CB LEU A 6 -2.160 4.784 -5.052 1.00 24.42 C ATOM 75 CG LEU A 6 -2.225 3.911 -6.306 1.00 4.40 C ATOM 76 CD1 LEU A 6 -0.900 3.198 -6.529 1.00 72.02 C ATOM 77 CD2 LEU A 6 -3.362 2.906 -6.198 1.00 52.54 C ATOM 0 H LEU A 6 -0.694 5.763 -3.241 1.00 3.22 H new ATOM 0 HA LEU A 6 -0.846 6.100 -6.131 1.00 20.22 H new ATOM 0 HB2 LEU A 6 -1.702 4.202 -4.252 1.00 24.42 H new ATOM 0 HB3 LEU A 6 -3.179 5.011 -4.738 1.00 24.42 H new ATOM 0 HG LEU A 6 -2.417 4.555 -7.164 1.00 4.40 H new ATOM 0 HD11 LEU A 6 -0.965 2.582 -7.426 1.00 72.02 H new ATOM 0 HD12 LEU A 6 -0.106 3.935 -6.652 1.00 72.02 H new ATOM 0 HD13 LEU A 6 -0.678 2.566 -5.669 1.00 72.02 H new ATOM 0 HD21 LEU A 6 -3.393 2.294 -7.099 1.00 52.54 H new ATOM 0 HD22 LEU A 6 -3.201 2.267 -5.330 1.00 52.54 H new ATOM 0 HD23 LEU A 6 -4.308 3.437 -6.087 1.00 52.54 H new ATOM 89 N ALA A 7 -2.715 7.761 -4.014 1.00 21.04 N ATOM 90 CA ALA A 7 -3.638 8.882 -3.888 1.00 1.15 C ATOM 91 C ALA A 7 -2.957 10.197 -4.253 1.00 14.15 C ATOM 92 O ALA A 7 -3.586 11.102 -4.801 1.00 51.33 O ATOM 93 CB ALA A 7 -4.197 8.949 -2.474 1.00 4.31 C ATOM 0 H ALA A 7 -2.368 7.399 -3.126 1.00 21.04 H new ATOM 0 HA ALA A 7 -4.461 8.724 -4.585 1.00 1.15 H new ATOM 0 HB1 ALA A 7 -4.885 9.791 -2.394 1.00 4.31 H new ATOM 0 HB2 ALA A 7 -4.728 8.024 -2.248 1.00 4.31 H new ATOM 0 HB3 ALA A 7 -3.379 9.080 -1.765 1.00 4.31 H new ATOM 99 N LYS A 8 -1.669 10.297 -3.944 1.00 21.41 N ATOM 100 CA LYS A 8 -0.902 11.501 -4.240 1.00 23.24 C ATOM 101 C LYS A 8 -0.876 11.775 -5.740 1.00 13.02 C ATOM 102 O LYS A 8 -0.720 12.918 -6.170 1.00 24.04 O ATOM 103 CB LYS A 8 0.528 11.362 -3.711 1.00 71.14 C ATOM 104 CG LYS A 8 1.385 10.404 -4.521 1.00 0.22 C ATOM 105 CD LYS A 8 2.344 11.150 -5.434 1.00 23.45 C ATOM 106 CE LYS A 8 2.837 10.263 -6.567 1.00 52.55 C ATOM 107 NZ LYS A 8 3.960 9.385 -6.137 1.00 53.13 N ATOM 0 H LYS A 8 -1.134 9.558 -3.488 1.00 21.41 H new ATOM 0 HA LYS A 8 -1.387 12.342 -3.744 1.00 23.24 H new ATOM 0 HB2 LYS A 8 1.001 12.344 -3.705 1.00 71.14 H new ATOM 0 HB3 LYS A 8 0.492 11.019 -2.677 1.00 71.14 H new ATOM 0 HG2 LYS A 8 1.950 9.760 -3.847 1.00 0.22 H new ATOM 0 HG3 LYS A 8 0.743 9.756 -5.118 1.00 0.22 H new ATOM 0 HD2 LYS A 8 1.847 12.027 -5.847 1.00 23.45 H new ATOM 0 HD3 LYS A 8 3.195 11.509 -4.855 1.00 23.45 H new ATOM 0 HE2 LYS A 8 2.014 9.648 -6.931 1.00 52.55 H new ATOM 0 HE3 LYS A 8 3.162 10.886 -7.400 1.00 52.55 H new ATOM 0 HZ1 LYS A 8 4.715 9.412 -6.852 1.00 53.13 H new ATOM 0 HZ2 LYS A 8 4.333 9.720 -5.226 1.00 53.13 H new ATOM 0 HZ3 LYS A 8 3.617 8.409 -6.033 1.00 53.13 H new ATOM 121 N VAL A 9 -1.033 10.720 -6.533 1.00 22.54 N ATOM 122 CA VAL A 9 -1.030 10.847 -7.985 1.00 54.20 C ATOM 123 C VAL A 9 -2.166 11.748 -8.459 1.00 65.44 C ATOM 124 O VAL A 9 -2.050 12.423 -9.481 1.00 42.14 O ATOM 125 CB VAL A 9 -1.159 9.473 -8.669 1.00 52.44 C ATOM 126 CG1 VAL A 9 -1.056 9.618 -10.180 1.00 60.41 C ATOM 127 CG2 VAL A 9 -0.101 8.515 -8.143 1.00 52.34 C ATOM 0 H VAL A 9 -1.164 9.767 -6.194 1.00 22.54 H new ATOM 0 HA VAL A 9 -0.075 11.294 -8.262 1.00 54.20 H new ATOM 0 HB VAL A 9 -2.140 9.059 -8.434 1.00 52.44 H new ATOM 0 HG11 VAL A 9 -1.149 8.637 -10.647 1.00 60.41 H new ATOM 0 HG12 VAL A 9 -1.854 10.268 -10.538 1.00 60.41 H new ATOM 0 HG13 VAL A 9 -0.091 10.053 -10.439 1.00 60.41 H new ATOM 0 HG21 VAL A 9 -0.207 7.549 -8.637 1.00 52.34 H new ATOM 0 HG22 VAL A 9 0.890 8.920 -8.347 1.00 52.34 H new ATOM 0 HG23 VAL A 9 -0.227 8.388 -7.068 1.00 52.34 H new