USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.382 USER MOD Single : A 7 CYS SG : rot -24:sc= 0.366 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 13.636 4.423 4.240 1.00 0.00 N1+ ATOM 2 CA PHE A 1 12.288 4.583 4.856 1.00 0.00 C ATOM 3 C PHE A 1 11.770 5.991 4.585 1.00 0.00 C ATOM 4 O PHE A 1 12.152 6.945 5.263 1.00 0.00 O ATOM 5 CB PHE A 1 12.390 4.343 6.364 1.00 0.00 C ATOM 6 CG PHE A 1 11.051 3.888 6.893 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.030 4.821 7.111 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.831 2.533 7.168 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.789 4.399 7.602 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.590 2.111 7.659 1.00 0.00 C ATOM 11 CZ PHE A 1 8.569 3.044 7.877 1.00 0.00 C ATOM 0 H1 PHE A 1 13.990 3.463 4.424 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.569 4.576 3.214 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.291 5.118 4.652 1.00 0.00 H new ATOM 0 HA PHE A 1 11.596 3.860 4.424 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.150 3.590 6.573 1.00 0.00 H new ATOM 0 HB3 PHE A 1 12.700 5.258 6.868 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.200 5.867 6.900 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.619 1.813 7.001 1.00 0.00 H new ATOM 0 HE1 PHE A 1 8.001 5.119 7.769 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.420 1.065 7.870 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.612 2.718 8.257 1.00 0.00 H new ATOM 23 N SER A 2 10.897 6.114 3.590 1.00 0.00 N ATOM 24 CA SER A 2 10.331 7.410 3.237 1.00 0.00 C ATOM 25 C SER A 2 8.930 7.242 2.658 1.00 0.00 C ATOM 26 O SER A 2 8.766 7.027 1.457 1.00 0.00 O ATOM 27 CB SER A 2 11.226 8.110 2.216 1.00 0.00 C ATOM 28 OG SER A 2 11.538 7.205 1.166 1.00 0.00 O ATOM 0 H SER A 2 10.568 5.337 3.017 1.00 0.00 H new ATOM 0 HA SER A 2 10.269 8.017 4.140 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.722 8.989 1.816 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.141 8.458 2.695 1.00 0.00 H new ATOM 0 HG SER A 2 10.715 6.780 0.845 1.00 0.00 H new ATOM 43 N LEU A 4 5.552 4.968 2.854 1.00 0.00 N ATOM 44 CA LEU A 4 5.329 3.681 2.197 1.00 0.00 C ATOM 45 C LEU A 4 3.844 3.436 1.961 1.00 0.00 C ATOM 46 O LEU A 4 3.384 3.442 0.820 1.00 0.00 O ATOM 47 CB LEU A 4 5.927 2.546 3.037 1.00 0.00 C ATOM 48 CG LEU A 4 7.316 2.191 2.500 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.296 3.317 2.833 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.798 0.892 3.151 1.00 0.00 C ATOM 0 HA LEU A 4 5.827 3.705 1.227 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.996 2.850 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.277 1.672 3.001 1.00 0.00 H new ATOM 0 HG LEU A 4 7.263 2.061 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.285 3.064 2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.955 4.244 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.347 3.447 3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.787 0.639 2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.849 1.024 4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.101 0.087 2.916 1.00 0.00 H new ATOM 62 N ALA A 5 3.097 3.215 3.032 1.00 0.00 N ATOM 63 CA ALA A 5 1.676 2.965 2.902 1.00 0.00 C ATOM 64 C ALA A 5 0.924 3.612 4.057 1.00 0.00 C ATOM 65 O ALA A 5 -0.281 3.851 3.975 1.00 0.00 O ATOM 66 CB ALA A 5 1.436 1.460 2.881 1.00 0.00 C ATOM 0 H ALA A 5 3.449 3.204 3.989 1.00 0.00 H new ATOM 0 HA ALA A 5 1.309 3.399 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.368 1.263 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.965 1.019 2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.803 1.020 3.808 1.00 0.00 H new ATOM 72 N LEU A 6 1.653 3.901 5.130 1.00 0.00 N ATOM 73 CA LEU A 6 1.060 4.534 6.300 1.00 0.00 C ATOM 74 C LEU A 6 2.011 5.582 6.867 1.00 0.00 C ATOM 75 O LEU A 6 2.326 5.575 8.057 1.00 0.00 O ATOM 76 CB LEU A 6 0.751 3.483 7.370 1.00 0.00 C ATOM 77 CG LEU A 6 -0.222 2.445 6.805 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.333 1.270 7.778 1.00 0.00 C ATOM 79 CD2 LEU A 6 -1.601 3.084 6.624 1.00 0.00 C ATOM 0 H LEU A 6 2.651 3.708 5.213 1.00 0.00 H new ATOM 0 HA LEU A 6 0.131 5.020 6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.671 2.996 7.692 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.319 3.961 8.249 1.00 0.00 H new ATOM 0 HG LEU A 6 0.145 2.090 5.842 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.026 0.530 7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.648 0.814 7.911 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.701 1.628 8.740 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.294 2.345 6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.967 3.438 7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.525 3.924 5.934 1.00 0.00 H new ATOM 91 N CYS A 7 2.464 6.482 6.002 1.00 0.00 N ATOM 92 CA CYS A 7 3.381 7.537 6.413 1.00 0.00 C ATOM 93 C CYS A 7 2.907 8.190 7.706 1.00 0.00 C ATOM 94 O CYS A 7 3.654 8.923 8.353 1.00 0.00 O ATOM 95 CB CYS A 7 3.485 8.590 5.310 1.00 0.00 C ATOM 96 SG CYS A 7 3.961 7.784 3.761 1.00 0.00 S ATOM 0 H CYS A 7 2.212 6.502 5.014 1.00 0.00 H new ATOM 0 HA CYS A 7 4.362 7.095 6.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.531 9.103 5.189 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.221 9.347 5.581 1.00 0.00 H new ATOM 0 HG CYS A 7 4.582 6.672 4.023 1.00 0.00 H new ATOM 101 N ALA A 8 1.661 7.916 8.078 1.00 0.00 N ATOM 102 CA ALA A 8 1.098 8.482 9.297 1.00 0.00 C ATOM 103 C ALA A 8 1.594 7.717 10.520 1.00 0.00 C ATOM 104 O ALA A 8 1.381 8.198 11.621 1.00 0.00 O ATOM 105 CB ALA A 8 -0.430 8.426 9.240 1.00 0.00 C ATOM 106 OXT ALA A 8 2.181 6.663 10.338 1.00 0.00 O ATOM 0 H ALA A 8 1.027 7.310 7.557 1.00 0.00 H new ATOM 0 HA ALA A 8 1.420 9.520 9.378 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.844 8.851 10.154 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.783 8.998 8.382 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.753 7.389 9.143 1.00 0.00 H new