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= -0.633 X(o=-0.63,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 4.884 0.327 -0.163 1.00 74.42 N ATOM 9 CA LEU A 2 5.379 1.568 -0.749 1.00 34.40 C ATOM 10 C LEU A 2 5.011 2.765 0.121 1.00 14.21 C ATOM 11 O LEU A 2 5.737 3.758 0.168 1.00 10.22 O ATOM 12 CB LEU A 2 4.811 1.752 -2.157 1.00 55.12 C ATOM 13 CG LEU A 2 5.774 2.318 -3.201 1.00 22.11 C ATOM 14 CD1 LEU A 2 6.504 1.193 -3.919 1.00 55.22 C ATOM 15 CD2 LEU A 2 5.028 3.194 -4.197 1.00 33.52 C ATOM 0 HA LEU A 2 6.466 1.506 -0.808 1.00 34.40 H new ATOM 0 HB2 LEU A 2 4.450 0.786 -2.511 1.00 55.12 H new ATOM 0 HB3 LEU A 2 3.946 2.412 -2.095 1.00 55.12 H new ATOM 0 HG LEU A 2 6.513 2.934 -2.689 1.00 22.11 H new ATOM 0 HD11 LEU A 2 7.185 1.615 -4.658 1.00 55.22 H new ATOM 0 HD12 LEU A 2 7.071 0.607 -3.196 1.00 55.22 H new ATOM 0 HD13 LEU A 2 5.780 0.550 -4.418 1.00 55.22 H new ATOM 0 HD21 LEU A 2 5.730 3.588 -4.932 1.00 33.52 H new ATOM 0 HD22 LEU A 2 4.266 2.601 -4.704 1.00 33.52 H new ATOM 0 HD23 LEU A 2 4.553 4.021 -3.670 1.00 33.52 H new ATOM 27 N PHE A 3 3.879 2.664 0.810 1.00 30.23 N ATOM 28 CA PHE A 3 3.415 3.738 1.680 1.00 11.04 C ATOM 29 C PHE A 3 4.373 3.942 2.851 1.00 53.45 C ATOM 30 O PHE A 3 4.772 5.067 3.151 1.00 31.42 O ATOM 31 CB PHE A 3 2.011 3.428 2.204 1.00 11.41 C ATOM 32 CG PHE A 3 1.013 4.515 1.923 1.00 1.44 C ATOM 33 CD1 PHE A 3 0.344 4.563 0.711 1.00 15.44 C ATOM 34 CD2 PHE A 3 0.745 5.490 2.872 1.00 63.34 C ATOM 35 CE1 PHE A 3 -0.576 5.562 0.450 1.00 5.10 C ATOM 36 CE2 PHE A 3 -0.173 6.490 2.616 1.00 0.50 C ATOM 37 CZ PHE A 3 -0.833 6.528 1.403 1.00 33.54 C ATOM 0 H PHE A 3 3.266 1.849 0.783 1.00 30.23 H new ATOM 0 HA PHE A 3 3.383 4.657 1.095 1.00 11.04 H new ATOM 0 HB2 PHE A 3 1.661 2.499 1.754 1.00 11.41 H new ATOM 0 HB3 PHE A 3 2.062 3.262 3.280 1.00 11.41 H new ATOM 0 HD1 PHE A 3 0.543 3.812 -0.039 1.00 15.44 H new ATOM 0 HD2 PHE A 3 1.259 5.467 3.821 1.00 63.34 H new ATOM 0 HE1 PHE A 3 -1.093 5.587 -0.498 1.00 5.10 H new ATOM 0 HE2 PHE A 3 -0.375 7.242 3.364 1.00 0.50 H new ATOM 0 HZ PHE A 3 -1.548 7.311 1.200 1.00 33.54 H new ATOM 47 N GLY A 4 4.737 2.846 3.508 1.00 21.40 N ATOM 48 CA GLY A 4 5.644 2.925 4.638 1.00 2.10 C ATOM 49 C GLY A 4 7.012 3.449 4.248 1.00 60.12 C ATOM 50 O GLY A 4 7.769 3.921 5.096 1.00 41.53 O ATOM 0 H GLY A 4 4.420 1.904 3.278 1.00 21.40 H new ATOM 0 HA2 GLY A 4 5.214 3.574 5.401 1.00 2.10 H new ATOM 0 HA3 GLY A 4 5.751 1.936 5.084 1.00 2.10 H new ATOM 54 N VAL A 5 7.331 3.364 2.960 1.00 24.22 N ATOM 55 CA VAL A 5 8.618 3.832 2.459 1.00 12.50 C ATOM 56 C VAL A 5 8.583 5.329 2.171 1.00 3.22 C ATOM 57 O VAL A 5 9.606 6.011 2.248 1.00 1.34 O ATOM 58 CB VAL A 5 9.027 3.084 1.177 1.00 63.41 C ATOM 59 CG1 VAL A 5 10.453 3.438 0.784 1.00 62.04 C ATOM 60 CG2 VAL A 5 8.875 1.582 1.366 1.00 61.11 C ATOM 0 H VAL A 5 6.716 2.976 2.245 1.00 24.22 H new ATOM 0 HA VAL A 5 9.353 3.631 3.238 1.00 12.50 H new ATOM 0 HB VAL A 5 8.365 3.395 0.369 1.00 63.41 H new ATOM 0 HG11 VAL A 5 10.724 2.900 -0.124 1.00 62.04 H new ATOM 0 HG12 VAL A 5 10.526 4.511 0.605 1.00 62.04 H new ATOM 0 HG13 VAL A 5 11.133 3.157 1.589 1.00 62.04 H new ATOM 0 HG21 VAL A 5 9.168 1.069 0.450 1.00 61.11 H new ATOM 0 HG22 VAL A 5 9.512 1.252 2.187 1.00 61.11 H new ATOM 0 HG23 VAL A 5 7.836 1.348 1.596 1.00 61.11 H new ATOM 70 N LEU A 6 7.401 5.835 1.840 1.00 74.04 N ATOM 71 CA LEU A 6 7.231 7.253 1.540 1.00 24.33 C ATOM 72 C LEU A 6 7.506 8.106 2.774 1.00 14.24 C ATOM 73 O LEU A 6 7.993 9.231 2.667 1.00 1.15 O ATOM 74 CB LEU A 6 5.816 7.520 1.026 1.00 40.15 C ATOM 75 CG LEU A 6 5.715 8.283 -0.296 1.00 24.11 C ATOM 76 CD1 LEU A 6 4.260 8.482 -0.688 1.00 35.11 C ATOM 77 CD2 LEU A 6 6.430 9.623 -0.194 1.00 62.52 C ATOM 0 H LEU A 6 6.545 5.285 1.772 1.00 74.04 H new ATOM 0 HA LEU A 6 7.948 7.524 0.766 1.00 24.33 H new ATOM 0 HB2 LEU A 6 5.306 6.563 0.910 1.00 40.15 H new ATOM 0 HB3 LEU A 6 5.274 8.080 1.788 1.00 40.15 H new ATOM 0 HG LEU A 6 6.201 7.692 -1.072 1.00 24.11 H new ATOM 0 HD11 LEU A 6 4.208 9.027 -1.631 1.00 35.11 H new ATOM 0 HD12 LEU A 6 3.778 7.511 -0.803 1.00 35.11 H new ATOM 0 HD13 LEU A 6 3.749 9.051 0.088 1.00 35.11 H new ATOM 0 HD21 LEU A 6 6.348 10.152 -1.143 1.00 62.52 H new ATOM 0 HD22 LEU A 6 5.973 10.220 0.595 1.00 62.52 H new ATOM 0 HD23 LEU A 6 7.482 9.457 0.039 1.00 62.52 H new ATOM 89 N ALA A 7 7.191 7.562 3.945 1.00 11.35 N ATOM 90 CA ALA A 7 7.407 8.272 5.200 1.00 3.02 C ATOM 91 C ALA A 7 8.791 7.975 5.767 1.00 4.21 C ATOM 92 O ALA A 7 9.366 8.790 6.490 1.00 35.42 O ATOM 93 CB ALA A 7 6.331 7.900 6.209 1.00 13.51 C ATOM 0 H ALA A 7 6.785 6.632 4.051 1.00 11.35 H new ATOM 0 HA ALA A 7 7.347 9.342 4.999 1.00 3.02 H new ATOM 0 HB1 ALA A 7 6.505 8.437 7.141 1.00 13.51 H new ATOM 0 HB2 ALA A 7 5.352 8.169 5.812 1.00 13.51 H new ATOM 0 HB3 ALA A 7 6.364 6.827 6.397 1.00 13.51 H new ATOM 99 N LYS A 8 9.323 6.803 5.435 1.00 12.51 N ATOM 100 CA LYS A 8 10.640 6.398 5.910 1.00 3.23 C ATOM 101 C LYS A 8 11.705 7.405 5.487 1.00 51.21 C ATOM 102 O LYS A 8 12.742 7.538 6.137 1.00 13.04 O ATOM 103 CB LYS A 8 10.994 5.010 5.373 1.00 61.42 C ATOM 104 CG LYS A 8 11.240 3.980 6.462 1.00 1.23 C ATOM 105 CD LYS A 8 12.037 2.796 5.941 1.00 4.41 C ATOM 106 CE LYS A 8 13.435 2.759 6.539 1.00 3.05 C ATOM 107 NZ LYS A 8 14.143 1.490 6.216 1.00 65.33 N ATOM 0 H LYS A 8 8.861 6.117 4.838 1.00 12.51 H new ATOM 0 HA LYS A 8 10.610 6.363 6.999 1.00 3.23 H new ATOM 0 HB2 LYS A 8 10.185 4.661 4.731 1.00 61.42 H new ATOM 0 HB3 LYS A 8 11.885 5.087 4.750 1.00 61.42 H new ATOM 0 HG2 LYS A 8 11.776 4.445 7.289 1.00 1.23 H new ATOM 0 HG3 LYS A 8 10.286 3.632 6.857 1.00 1.23 H new ATOM 0 HD2 LYS A 8 11.513 1.870 6.180 1.00 4.41 H new ATOM 0 HD3 LYS A 8 12.106 2.852 4.855 1.00 4.41 H new ATOM 0 HE2 LYS A 8 14.013 3.603 6.163 1.00 3.05 H new ATOM 0 HE3 LYS A 8 13.370 2.873 7.621 1.00 3.05 H new ATOM 0 HZ1 LYS A 8 15.092 1.504 6.641 1.00 65.33 H new ATOM 0 HZ2 LYS A 8 13.605 0.686 6.597 1.00 65.33 H new ATOM 0 HZ3 LYS A 8 14.228 1.393 5.184 1.00 65.33 H new ATOM 121 N VAL A 9 11.441 8.114 4.394 1.00 64.24 N ATOM 122 CA VAL A 9 12.376 9.111 3.885 1.00 33.11 C ATOM 123 C VAL A 9 12.521 10.275 4.859 1.00 60.11 C ATOM 124 O VAL A 9 13.625 10.765 5.097 1.00 73.55 O ATOM 125 CB VAL A 9 11.926 9.654 2.516 1.00 44.42 C ATOM 126 CG1 VAL A 9 13.004 10.543 1.914 1.00 2.21 C ATOM 127 CG2 VAL A 9 11.582 8.509 1.576 1.00 52.34 C ATOM 0 H VAL A 9 10.588 8.017 3.844 1.00 64.24 H new ATOM 0 HA VAL A 9 13.339 8.614 3.771 1.00 33.11 H new ATOM 0 HB VAL A 9 11.030 10.257 2.660 1.00 44.42 H new ATOM 0 HG11 VAL A 9 12.669 10.918 0.947 1.00 2.21 H new ATOM 0 HG12 VAL A 9 13.197 11.383 2.581 1.00 2.21 H new ATOM 0 HG13 VAL A 9 13.919 9.966 1.782 1.00 2.21 H new ATOM 0 HG21 VAL A 9 11.266 8.911 0.613 1.00 52.34 H new ATOM 0 HG22 VAL A 9 12.459 7.878 1.435 1.00 52.34 H new ATOM 0 HG23 VAL A 9 10.774 7.917 2.005 1.00 52.34 H new ATOM 137 N ALA A 10 11.399 10.713 5.420 1.00 11.22 N ATOM 138 CA ALA A 10 11.401 11.818 6.371 1.00 43.34 C ATOM 139 C ALA A 10 11.900 11.365 7.739 1.00 75.24 C ATOM 140 O ALA A 10 12.613 12.097 8.424 1.00 60.13 O ATOM 141 CB ALA A 10 10.008 12.418 6.486 1.00 34.34 C ATOM 0 H ALA A 10 10.477 10.320 5.232 1.00 11.22 H new ATOM 0 HA ALA A 10 12.084 12.582 6.000 1.00 43.34 H new ATOM 0 HB1 ALA A 10 10.024 13.242 7.199 1.00 34.34 H new ATOM 0 HB2 ALA A 10 9.690 12.788 5.511 1.00 34.34 H new ATOM 0 HB3 ALA A 10 9.310 11.654 6.830 1.00 34.34 H new ATOM 147 N ALA A 11 11.518 10.153 8.130 1.00 2.54 N ATOM 148 CA ALA A 11 11.928 9.602 9.416 1.00 13.42 C ATOM 149 C ALA A 11 13.403 9.216 9.403 1.00 33.12 C ATOM 150 O ALA A 11 14.052 9.171 10.448 1.00 23.44 O ATOM 151 CB ALA A 11 11.068 8.399 9.772 1.00 32.34 C ATOM 0 H ALA A 11 10.926 9.535 7.575 1.00 2.54 H new ATOM 0 HA ALA A 11 11.788 10.372 10.175 1.00 13.42 H new ATOM 0 HB1 ALA A 11 11.385 7.997 10.734 1.00 32.34 H new ATOM 0 HB2 ALA A 11 10.023 8.704 9.832 1.00 32.34 H new ATOM 0 HB3 ALA A 11 11.179 7.633 9.005 1.00 32.34 H new ATOM 157 N HIS A 12 13.926 8.937 8.214 1.00 43.25 N ATOM 158 CA HIS A 12 15.326 8.554 8.065 1.00 52.20 C ATOM 159 C HIS A 12 16.030 9.452 7.053 1.00 44.42 C ATOM 160 O HIS A 12 16.231 9.018 5.935 1.00 34.13 O ATOM 161 CB HIS A 12 15.433 7.093 7.629 1.00 71.32 C ATOM 162 CG HIS A 12 16.841 6.585 7.576 1.00 40.12 C ATOM 163 ND1 HIS A 12 17.163 5.296 7.208 1.00 71.32 N ATOM 164 CD2 HIS A 12 18.015 7.202 7.845 1.00 3.11 C ATOM 165 CE1 HIS A 12 18.474 5.141 7.255 1.00 50.11 C ATOM 166 NE2 HIS A 12 19.015 6.283 7.638 1.00 12.44 N ATOM 0 H HIS A 12 13.402 8.969 7.339 1.00 43.25 H new ATOM 0 HA HIS A 12 15.815 8.673 9.032 1.00 52.20 H new ATOM 0 HB2 HIS A 12 14.858 6.474 8.318 1.00 71.32 H new ATOM 0 HB3 HIS A 12 14.978 6.982 6.645 1.00 71.32 H new ATOM 0 HD2 HIS A 12 18.142 8.226 8.163 1.00 3.11 H new ATOM 0 HE1 HIS A 12 19.012 4.234 7.020 1.00 50.11 H new ATOM 0 HE2 HIS A 12 20.013 6.455 7.760 1.00 12.44 H new