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 -6.629 -1.623 3.424 1.00 0.00 N ATOM 8 CA ARG A 2 -7.299 -0.444 2.793 1.00 0.00 C ATOM 9 C ARG A 2 -6.683 -0.144 1.386 1.00 0.00 C ATOM 10 O ARG A 2 -6.933 -0.904 0.447 1.00 0.00 O ATOM 11 CB ARG A 2 -7.312 0.706 3.853 1.00 0.00 C ATOM 12 CG ARG A 2 -8.462 0.614 4.893 1.00 0.00 C ATOM 13 CD ARG A 2 -9.556 1.694 4.723 1.00 0.00 C ATOM 14 NE ARG A 2 -9.170 2.994 5.351 1.00 0.00 N ATOM 15 CZ ARG A 2 -9.339 3.313 6.637 1.00 0.00 C ATOM 16 NH1 ARG A 2 -8.960 4.492 7.041 1.00 0.00 N ATOM 17 NH2 ARG A 2 -9.862 2.499 7.521 1.00 0.00 N ATOM 0 HA ARG A 2 -8.345 -0.618 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.360 0.705 4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.386 1.661 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.924 -0.370 4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.039 0.695 5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.749 1.849 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.486 1.340 5.168 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.742 3.696 4.747 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.545 5.148 6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.079 4.759 8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.165 1.567 7.239 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.966 2.798 8.491 1.00 0.00 H new ATOM 31 N ALA A 3 -5.855 0.904 1.217 1.00 0.00 N ATOM 32 CA ALA A 3 -5.001 1.064 0.002 1.00 0.00 C ATOM 33 C ALA A 3 -3.703 0.177 -0.086 1.00 0.00 C ATOM 34 O ALA A 3 -2.967 0.263 -1.073 1.00 0.00 O ATOM 35 CB ALA A 3 -4.645 2.565 -0.036 1.00 0.00 C ATOM 0 H ALA A 3 -5.752 1.656 1.898 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.568 0.709 -0.858 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.016 2.768 -0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.559 3.154 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.108 2.835 0.873 1.00 0.00 H new ATOM 51 N ARG A 5 -0.851 0.821 1.572 1.00 0.00 N ATOM 52 CA ARG A 5 0.298 1.772 1.595 1.00 0.00 C ATOM 53 C ARG A 5 1.019 1.800 2.983 1.00 0.00 C ATOM 54 O ARG A 5 2.243 1.662 3.043 1.00 0.00 O ATOM 55 CB ARG A 5 -0.192 3.184 1.123 1.00 0.00 C ATOM 56 CG ARG A 5 0.648 3.783 -0.032 1.00 0.00 C ATOM 57 CD ARG A 5 0.408 5.281 -0.304 1.00 0.00 C ATOM 58 NE ARG A 5 -0.857 5.532 -1.052 1.00 0.00 N ATOM 59 CZ ARG A 5 -1.332 6.741 -1.369 1.00 0.00 C ATOM 60 NH1 ARG A 5 -2.391 6.816 -2.124 1.00 0.00 N ATOM 61 NH2 ARG A 5 -0.786 7.862 -0.965 1.00 0.00 N ATOM 0 HA ARG A 5 1.060 1.427 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.231 3.109 0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.168 3.869 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.704 3.635 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.434 3.225 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.378 5.818 0.644 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.247 5.683 -0.872 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.401 4.720 -1.344 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.839 5.964 -2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.772 7.727 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.047 7.841 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.194 8.756 -1.239 1.00 0.00 H new ATOM 75 N PHE A 6 0.266 1.975 4.083 1.00 0.00 N ATOM 76 CA PHE A 6 0.816 1.978 5.479 1.00 0.00 C ATOM 77 C PHE A 6 0.615 0.637 6.281 1.00 0.00 C ATOM 78 O PHE A 6 1.047 0.552 7.432 1.00 0.00 O ATOM 79 CB PHE A 6 0.221 3.208 6.240 1.00 0.00 C ATOM 80 CG PHE A 6 0.388 4.582 5.549 1.00 0.00 C ATOM 81 CD1 PHE A 6 -0.698 5.164 4.887 1.00 0.00 C ATOM 82 CD2 PHE A 6 1.654 5.168 5.435 1.00 0.00 C ATOM 83 CE1 PHE A 6 -0.519 6.302 4.104 1.00 0.00 C ATOM 84 CE2 PHE A 6 1.832 6.307 4.651 1.00 0.00 C ATOM 85 CZ PHE A 6 0.748 6.869 3.982 1.00 0.00 C ATOM 0 H PHE A 6 -0.743 2.120 4.045 1.00 0.00 H new ATOM 0 HA PHE A 6 1.900 2.061 5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.843 3.031 6.399 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.686 3.260 7.224 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.681 4.728 4.984 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.496 4.736 5.956 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.361 6.744 3.592 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.811 6.754 4.563 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.889 7.746 3.368 1.00 0.00 H new ATOM 95 N PHE A 7 -0.027 -0.398 5.696 1.00 0.00 N ATOM 96 CA PHE A 7 -0.345 -1.691 6.384 1.00 0.00 C ATOM 97 C PHE A 7 0.005 -2.945 5.488 1.00 0.00 C ATOM 98 O PHE A 7 -0.759 -3.914 5.434 1.00 0.00 O ATOM 99 CB PHE A 7 -1.850 -1.671 6.830 1.00 0.00 C ATOM 100 CG PHE A 7 -2.344 -0.465 7.660 1.00 0.00 C ATOM 101 CD1 PHE A 7 -3.081 0.552 7.040 1.00 0.00 C ATOM 102 CD2 PHE A 7 -1.977 -0.324 9.002 1.00 0.00 C ATOM 103 CE1 PHE A 7 -3.430 1.700 7.747 1.00 0.00 C ATOM 104 CE2 PHE A 7 -2.328 0.825 9.708 1.00 0.00 C ATOM 105 CZ PHE A 7 -3.050 1.838 9.079 1.00 0.00 C ATOM 0 H PHE A 7 -0.346 -0.370 4.727 1.00 0.00 H new ATOM 0 HA PHE A 7 0.282 -1.789 7.270 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.465 -1.733 5.932 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.039 -2.575 7.409 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.380 0.445 6.008 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.420 -1.108 9.493 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.995 2.482 7.262 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.040 0.931 10.744 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.315 2.731 9.626 1.00 0.00 H new ATOM 115 N CYS A 8 1.157 -2.932 4.786 1.00 0.00 N ATOM 116 CA CYS A 8 1.545 -3.961 3.779 1.00 0.00 C ATOM 117 C CYS A 8 2.943 -4.569 4.080 1.00 0.00 C ATOM 118 O CYS A 8 3.872 -3.978 4.870 1.00 0.00 O ATOM 119 CB CYS A 8 1.520 -3.305 2.370 1.00 0.00 C ATOM 120 SG CYS A 8 0.092 -3.831 1.402 1.00 0.00 S ATOM 121 OXT CYS A 8 3.125 -5.768 3.454 1.00 0.00 O ATOM 0 H CYS A 8 1.858 -2.200 4.899 1.00 0.00 H new ATOM 0 HA CYS A 8 0.833 -4.785 3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.506 -2.220 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.434 -3.561 1.835 1.00 0.00 H new ATOM 0 HG CYS A 8 0.120 -3.253 0.238 1.00 0.00 H new