USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 53 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 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ARG A 2 -7.035 -1.650 3.376 1.00 0.00 N ATOM 8 CA ARG A 2 -7.264 -0.283 2.820 1.00 0.00 C ATOM 9 C ARG A 2 -6.705 -0.221 1.351 1.00 0.00 C ATOM 10 O ARG A 2 -7.081 -1.043 0.513 1.00 0.00 O ATOM 11 CB ARG A 2 -6.718 0.721 3.891 1.00 0.00 C ATOM 12 CG ARG A 2 -7.004 2.232 3.652 1.00 0.00 C ATOM 13 CD ARG A 2 -8.120 2.860 4.505 1.00 0.00 C ATOM 14 NE ARG A 2 -9.463 2.409 4.049 1.00 0.00 N ATOM 15 CZ ARG A 2 -10.626 2.886 4.492 1.00 0.00 C ATOM 16 NH1 ARG A 2 -11.723 2.400 3.985 1.00 0.00 N ATOM 17 NH2 ARG A 2 -10.728 3.817 5.408 1.00 0.00 N ATOM 0 HA ARG A 2 -8.305 0.002 2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.137 0.446 4.859 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.639 0.587 3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.083 2.787 3.832 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.259 2.370 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.978 2.589 5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.059 3.947 4.446 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.496 1.676 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.676 1.675 3.269 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.629 2.745 4.304 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.887 4.218 5.823 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.648 4.141 5.706 1.00 0.00 H new ATOM 31 N ALA A 3 -5.807 0.725 1.027 1.00 0.00 N ATOM 32 CA ALA A 3 -5.017 0.713 -0.239 1.00 0.00 C ATOM 33 C ALA A 3 -3.650 -0.067 -0.216 1.00 0.00 C ATOM 34 O ALA A 3 -2.942 -0.100 -1.225 1.00 0.00 O ATOM 35 CB ALA A 3 -4.788 2.205 -0.559 1.00 0.00 C ATOM 0 H ALA A 3 -5.601 1.523 1.628 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.578 0.161 -0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.212 2.295 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.750 2.702 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.240 2.673 0.259 1.00 0.00 H new ATOM 51 N ARG A 5 -0.851 1.061 1.499 1.00 0.00 N ATOM 52 CA ARG A 5 0.262 2.056 1.625 1.00 0.00 C ATOM 53 C ARG A 5 1.060 2.045 2.982 1.00 0.00 C ATOM 54 O ARG A 5 2.197 2.516 3.046 1.00 0.00 O ATOM 55 CB ARG A 5 -0.338 3.473 1.331 1.00 0.00 C ATOM 56 CG ARG A 5 0.329 4.185 0.132 1.00 0.00 C ATOM 57 CD ARG A 5 -0.092 5.657 -0.057 1.00 0.00 C ATOM 58 NE ARG A 5 -1.265 5.794 -0.965 1.00 0.00 N ATOM 59 CZ ARG A 5 -1.689 6.944 -1.497 1.00 0.00 C ATOM 60 NH1 ARG A 5 -2.643 6.907 -2.382 1.00 0.00 N ATOM 61 NH2 ARG A 5 -1.193 8.115 -1.178 1.00 0.00 N ATOM 0 HA ARG A 5 1.023 1.769 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.406 3.374 1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.232 4.096 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.411 4.144 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.093 3.634 -0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.333 6.092 0.913 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.747 6.224 -0.461 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.783 4.947 -1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.050 6.013 -2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.983 7.772 -2.802 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.443 8.181 -0.490 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.557 8.960 -1.618 1.00 0.00 H new ATOM 75 N PHE A 6 0.428 1.561 4.057 1.00 0.00 N ATOM 76 CA PHE A 6 0.928 1.600 5.464 1.00 0.00 C ATOM 77 C PHE A 6 0.855 0.174 6.104 1.00 0.00 C ATOM 78 O PHE A 6 1.852 -0.296 6.657 1.00 0.00 O ATOM 79 CB PHE A 6 0.239 2.712 6.340 1.00 0.00 C ATOM 80 CG PHE A 6 -1.102 3.324 5.869 1.00 0.00 C ATOM 81 CD1 PHE A 6 -2.298 2.620 6.024 1.00 0.00 C ATOM 82 CD2 PHE A 6 -1.104 4.531 5.160 1.00 0.00 C ATOM 83 CE1 PHE A 6 -3.479 3.107 5.468 1.00 0.00 C ATOM 84 CE2 PHE A 6 -2.284 5.018 4.605 1.00 0.00 C ATOM 85 CZ PHE A 6 -3.471 4.305 4.756 1.00 0.00 C ATOM 0 H PHE A 6 -0.484 1.110 3.983 1.00 0.00 H new ATOM 0 HA PHE A 6 1.977 1.896 5.434 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.077 2.293 7.333 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.951 3.530 6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.308 1.693 6.578 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.186 5.087 5.043 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.400 2.556 5.589 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.279 5.949 4.057 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.385 4.681 4.321 1.00 0.00 H new ATOM 95 N PHE A 7 -0.284 -0.540 5.993 1.00 0.00 N ATOM 96 CA PHE A 7 -0.430 -1.948 6.480 1.00 0.00 C ATOM 97 C PHE A 7 0.138 -3.076 5.519 1.00 0.00 C ATOM 98 O PHE A 7 -0.288 -4.230 5.615 1.00 0.00 O ATOM 99 CB PHE A 7 -1.945 -2.178 6.824 1.00 0.00 C ATOM 100 CG PHE A 7 -2.749 -1.111 7.619 1.00 0.00 C ATOM 101 CD1 PHE A 7 -2.197 -0.450 8.723 1.00 0.00 C ATOM 102 CD2 PHE A 7 -4.030 -0.747 7.181 1.00 0.00 C ATOM 103 CE1 PHE A 7 -2.891 0.581 9.352 1.00 0.00 C ATOM 104 CE2 PHE A 7 -4.730 0.275 7.818 1.00 0.00 C ATOM 105 CZ PHE A 7 -4.157 0.943 8.897 1.00 0.00 C ATOM 0 H PHE A 7 -1.132 -0.168 5.566 1.00 0.00 H new ATOM 0 HA PHE A 7 0.201 -2.051 7.363 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.468 -2.336 5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.009 -3.111 7.384 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.224 -0.742 9.090 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.477 -1.263 6.344 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.449 1.099 10.190 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.717 0.549 7.475 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.695 1.744 9.382 1.00 0.00 H new ATOM 115 N CYS A 8 1.097 -2.768 4.617 1.00 0.00 N ATOM 116 CA CYS A 8 1.765 -3.755 3.724 1.00 0.00 C ATOM 117 C CYS A 8 3.225 -3.990 4.216 1.00 0.00 C ATOM 118 O CYS A 8 3.533 -4.827 5.237 1.00 0.00 O ATOM 119 CB CYS A 8 1.648 -3.261 2.257 1.00 0.00 C ATOM 120 SG CYS A 8 0.137 -3.806 1.436 1.00 0.00 S ATOM 121 OXT CYS A 8 4.170 -3.278 3.528 1.00 0.00 O ATOM 0 H CYS A 8 1.437 -1.816 4.483 1.00 0.00 H new ATOM 0 HA CYS A 8 1.280 -4.730 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.687 -2.172 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.509 -3.618 1.692 1.00 0.00 H new ATOM 0 HG CYS A 8 0.116 -3.350 0.219 1.00 0.00 H new