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 -6.616 -1.667 3.439 1.00 0.00 N ATOM 8 CA ARG A 2 -7.269 -0.466 2.836 1.00 0.00 C ATOM 9 C ARG A 2 -6.717 -0.193 1.394 1.00 0.00 C ATOM 10 O ARG A 2 -7.005 -0.970 0.483 1.00 0.00 O ATOM 11 CB ARG A 2 -7.177 0.685 3.898 1.00 0.00 C ATOM 12 CG ARG A 2 -8.406 0.834 4.829 1.00 0.00 C ATOM 13 CD ARG A 2 -9.667 1.473 4.187 1.00 0.00 C ATOM 14 NE ARG A 2 -9.439 2.807 3.549 1.00 0.00 N ATOM 15 CZ ARG A 2 -9.227 3.960 4.188 1.00 0.00 C ATOM 16 NH1 ARG A 2 -8.955 5.019 3.481 1.00 0.00 N ATOM 17 NH2 ARG A 2 -9.273 4.083 5.490 1.00 0.00 N ATOM 0 HA ARG A 2 -8.332 -0.596 2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.294 0.517 4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.024 1.628 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.674 -0.153 5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.115 1.436 5.690 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.061 0.789 3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.434 1.579 4.954 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.446 2.839 2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.908 4.955 2.464 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.789 5.913 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.480 3.271 6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.102 4.991 5.923 1.00 0.00 H new ATOM 31 N ALA A 3 -5.907 0.859 1.163 1.00 0.00 N ATOM 32 CA ALA A 3 -5.074 0.980 -0.074 1.00 0.00 C ATOM 33 C ALA A 3 -3.745 0.138 -0.124 1.00 0.00 C ATOM 34 O ALA A 3 -3.045 0.145 -1.139 1.00 0.00 O ATOM 35 CB ALA A 3 -4.766 2.488 -0.197 1.00 0.00 C ATOM 0 H ALA A 3 -5.804 1.642 1.809 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.640 0.560 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.156 2.664 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.699 3.044 -0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.225 2.822 0.688 1.00 0.00 H new ATOM 51 N ARG A 5 -0.845 0.999 1.451 1.00 0.00 N ATOM 52 CA ARG A 5 0.323 1.936 1.515 1.00 0.00 C ATOM 53 C ARG A 5 1.144 1.976 2.856 1.00 0.00 C ATOM 54 O ARG A 5 2.230 2.561 2.899 1.00 0.00 O ATOM 55 CB ARG A 5 -0.228 3.364 1.184 1.00 0.00 C ATOM 56 CG ARG A 5 0.091 3.882 -0.244 1.00 0.00 C ATOM 57 CD ARG A 5 0.561 5.350 -0.291 1.00 0.00 C ATOM 58 NE ARG A 5 1.932 5.457 0.289 1.00 0.00 N ATOM 59 CZ ARG A 5 2.722 6.527 0.226 1.00 0.00 C ATOM 60 NH1 ARG A 5 3.916 6.439 0.736 1.00 0.00 N ATOM 61 NH2 ARG A 5 2.361 7.661 -0.320 1.00 0.00 N ATOM 0 HA ARG A 5 1.053 1.562 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.310 3.358 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.179 4.070 1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.863 3.250 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.799 3.777 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.562 5.709 -1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.131 5.982 0.266 1.00 0.00 H new ATOM 0 HE ARG A 5 2.296 4.638 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.223 5.568 1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.545 7.241 0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.431 7.758 -0.726 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.010 8.447 -0.339 1.00 0.00 H new ATOM 75 N PHE A 6 0.578 1.434 3.936 1.00 0.00 N ATOM 76 CA PHE A 6 1.057 1.582 5.342 1.00 0.00 C ATOM 77 C PHE A 6 0.867 0.231 6.105 1.00 0.00 C ATOM 78 O PHE A 6 1.826 -0.270 6.695 1.00 0.00 O ATOM 79 CB PHE A 6 0.457 2.823 6.095 1.00 0.00 C ATOM 80 CG PHE A 6 -0.893 3.415 5.627 1.00 0.00 C ATOM 81 CD1 PHE A 6 -2.106 2.825 5.996 1.00 0.00 C ATOM 82 CD2 PHE A 6 -0.902 4.503 4.747 1.00 0.00 C ATOM 83 CE1 PHE A 6 -3.308 3.305 5.475 1.00 0.00 C ATOM 84 CE2 PHE A 6 -2.102 4.983 4.229 1.00 0.00 C ATOM 85 CZ PHE A 6 -3.304 4.379 4.589 1.00 0.00 C ATOM 0 H PHE A 6 -0.259 0.855 3.870 1.00 0.00 H new ATOM 0 HA PHE A 6 2.123 1.806 5.309 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.347 2.548 7.144 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.197 3.622 6.051 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.112 1.995 6.687 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.029 4.974 4.468 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.242 2.843 5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.101 5.822 3.549 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.235 4.744 4.180 1.00 0.00 H new ATOM 95 N PHE A 7 -0.323 -0.402 6.042 1.00 0.00 N ATOM 96 CA PHE A 7 -0.550 -1.786 6.565 1.00 0.00 C ATOM 97 C PHE A 7 -0.088 -2.968 5.609 1.00 0.00 C ATOM 98 O PHE A 7 -0.602 -4.085 5.713 1.00 0.00 O ATOM 99 CB PHE A 7 -2.061 -1.897 6.971 1.00 0.00 C ATOM 100 CG PHE A 7 -2.733 -0.770 7.804 1.00 0.00 C ATOM 101 CD1 PHE A 7 -3.997 -0.295 7.425 1.00 0.00 C ATOM 102 CD2 PHE A 7 -2.075 -0.164 8.882 1.00 0.00 C ATOM 103 CE1 PHE A 7 -4.578 0.779 8.097 1.00 0.00 C ATOM 104 CE2 PHE A 7 -2.651 0.920 9.544 1.00 0.00 C ATOM 105 CZ PHE A 7 -3.901 1.390 9.148 1.00 0.00 C ATOM 0 H PHE A 7 -1.156 0.020 5.631 1.00 0.00 H new ATOM 0 HA PHE A 7 0.100 -1.923 7.429 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.635 -2.005 6.051 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.178 -2.825 7.530 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.524 -0.764 6.607 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.114 -0.539 9.203 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.553 1.137 7.802 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.129 1.394 10.362 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.346 2.231 9.658 1.00 0.00 H new ATOM 115 N CYS A 8 0.887 -2.738 4.704 1.00 0.00 N ATOM 116 CA CYS A 8 1.515 -3.775 3.837 1.00 0.00 C ATOM 117 C CYS A 8 2.991 -4.056 4.252 1.00 0.00 C ATOM 118 O CYS A 8 3.673 -3.324 5.167 1.00 0.00 O ATOM 119 CB CYS A 8 1.455 -3.276 2.369 1.00 0.00 C ATOM 120 SG CYS A 8 -0.039 -3.805 1.512 1.00 0.00 S ATOM 121 OXT CYS A 8 3.517 -5.124 3.586 1.00 0.00 O ATOM 0 H CYS A 8 1.273 -1.807 4.547 1.00 0.00 H new ATOM 0 HA CYS A 8 0.970 -4.712 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.509 -2.187 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.328 -3.644 1.829 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.024 -3.352 0.294 1.00 0.00 H new