USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.251 -9.981 -0.558 1.00 0.00 N ATOM 2 CA ARG A 1 0.587 -8.666 -0.757 1.00 0.00 C ATOM 3 C ARG A 1 1.646 -7.550 -0.794 1.00 0.00 C ATOM 4 O ARG A 1 2.096 -7.112 0.274 1.00 0.00 O ATOM 5 CB ARG A 1 -0.510 -8.479 0.311 1.00 0.00 C ATOM 6 CG ARG A 1 -1.404 -7.217 0.173 1.00 0.00 C ATOM 7 CD ARG A 1 -2.629 -7.159 1.091 1.00 0.00 C ATOM 8 NE ARG A 1 -3.675 -8.127 0.694 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.650 -8.656 1.471 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.461 -9.555 0.970 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.843 -8.257 2.704 1.00 0.00 N ATOM 0 H1 ARG A 1 0.533 -10.733 -0.534 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.911 -10.159 -1.342 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.774 -9.973 0.341 1.00 0.00 H new ATOM 0 HA ARG A 1 0.079 -8.620 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.155 -9.357 0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.032 -8.453 1.290 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.789 -6.338 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.745 -7.149 -0.860 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.321 -7.361 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.045 -6.152 1.075 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.660 -8.432 -0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.356 -9.853 0.000 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.197 -9.957 1.550 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.251 -7.529 3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.586 -8.674 3.265 1.00 0.00 H new ATOM 26 N ALA A 2 1.985 -7.017 -2.005 1.00 0.00 N ATOM 27 CA ALA A 2 2.933 -5.885 -2.163 1.00 0.00 C ATOM 28 C ALA A 2 2.300 -4.469 -1.888 1.00 0.00 C ATOM 29 O ALA A 2 1.827 -3.778 -2.782 1.00 0.00 O ATOM 30 CB ALA A 2 3.567 -5.964 -3.585 1.00 0.00 C ATOM 0 H ALA A 2 1.609 -7.361 -2.889 1.00 0.00 H new ATOM 0 HA ALA A 2 3.702 -5.989 -1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.267 -5.139 -3.718 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.097 -6.910 -3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.781 -5.898 -4.338 1.00 0.00 H new ATOM 36 N CYS A 3 2.261 -4.138 -0.571 1.00 0.00 N ATOM 37 CA CYS A 3 1.594 -2.910 -0.037 1.00 0.00 C ATOM 38 C CYS A 3 0.022 -2.916 -0.136 1.00 0.00 C ATOM 39 O CYS A 3 -0.600 -3.775 -0.749 1.00 0.00 O ATOM 40 CB CYS A 3 2.331 -1.645 -0.579 1.00 0.00 C ATOM 41 SG CYS A 3 1.969 -0.130 0.358 1.00 0.00 S ATOM 0 H CYS A 3 2.690 -4.712 0.155 1.00 0.00 H new ATOM 0 HA CYS A 3 1.707 -2.890 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.406 -1.825 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.052 -1.492 -1.622 1.00 0.00 H new ATOM 46 N ARG A 4 -0.607 -1.890 0.455 1.00 0.00 N ATOM 47 CA ARG A 4 -1.947 -1.392 0.014 1.00 0.00 C ATOM 48 C ARG A 4 -1.799 -0.403 -1.217 1.00 0.00 C ATOM 49 O ARG A 4 -2.381 -0.630 -2.271 1.00 0.00 O ATOM 50 CB ARG A 4 -2.714 -0.676 1.188 1.00 0.00 C ATOM 51 CG ARG A 4 -3.202 -1.566 2.344 1.00 0.00 C ATOM 52 CD ARG A 4 -4.066 -0.882 3.455 1.00 0.00 C ATOM 53 NE ARG A 4 -5.450 -0.664 2.971 1.00 0.00 N ATOM 54 CZ ARG A 4 -6.445 -0.129 3.661 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.611 -0.026 3.049 1.00 0.00 N ATOM 56 NH2 ARG A 4 -6.334 0.283 4.881 1.00 0.00 N ATOM 0 H ARG A 4 -0.218 -1.377 1.246 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.531 -2.259 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.060 0.091 1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.578 -0.163 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.784 -2.384 1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.328 -2.010 2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.080 -1.505 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.618 0.071 3.738 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.655 -0.954 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.713 -0.352 2.088 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.409 0.379 3.538 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.440 0.204 5.366 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.140 0.687 5.358 1.00 0.00 H new ATOM 70 N PHE A 5 -1.069 0.726 -1.062 1.00 0.00 N ATOM 71 CA PHE A 5 -0.770 1.680 -2.176 1.00 0.00 C ATOM 72 C PHE A 5 0.583 2.418 -1.949 1.00 0.00 C ATOM 73 O PHE A 5 1.508 2.220 -2.727 1.00 0.00 O ATOM 74 CB PHE A 5 -1.995 2.540 -2.601 1.00 0.00 C ATOM 75 CG PHE A 5 -2.603 3.481 -1.528 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.489 2.999 -0.595 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.140 4.793 -1.407 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.982 3.820 0.437 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.621 5.627 -0.382 1.00 0.00 C ATOM 80 CZ PHE A 5 -3.553 5.129 0.538 1.00 0.00 C ATOM 0 H PHE A 5 -0.668 1.008 -0.168 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.595 1.106 -3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.701 3.148 -3.457 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.780 1.865 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.813 1.971 -0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.407 5.170 -2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.694 3.427 1.148 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.274 6.647 -0.304 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.934 5.766 1.323 1.00 0.00 H new ATOM 90 N PHE A 6 0.687 3.188 -0.844 1.00 0.00 N ATOM 91 CA PHE A 6 1.928 3.873 -0.428 1.00 0.00 C ATOM 92 C PHE A 6 2.476 3.261 0.908 1.00 0.00 C ATOM 93 O PHE A 6 1.823 3.378 1.958 1.00 0.00 O ATOM 94 CB PHE A 6 1.674 5.399 -0.338 1.00 0.00 C ATOM 95 CG PHE A 6 2.982 6.222 -0.198 1.00 0.00 C ATOM 96 CD1 PHE A 6 3.698 6.579 -1.345 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.471 6.618 1.067 1.00 0.00 C ATOM 98 CE1 PHE A 6 4.928 7.233 -1.235 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.713 7.254 1.169 1.00 0.00 C ATOM 100 CZ PHE A 6 5.417 7.564 0.021 1.00 0.00 C ATOM 0 H PHE A 6 -0.096 3.352 -0.211 1.00 0.00 H new ATOM 0 HA PHE A 6 2.706 3.717 -1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.139 5.726 -1.229 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.028 5.605 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.298 6.348 -2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.886 6.430 1.955 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.494 7.479 -2.121 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.119 7.501 2.139 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.366 8.074 0.103 1.00 0.00 H new ATOM 110 N CYS A 7 3.665 2.637 0.815 1.00 0.00 N ATOM 111 CA CYS A 7 4.418 2.155 1.999 1.00 0.00 C ATOM 112 C CYS A 7 5.776 2.882 2.037 1.00 0.00 C ATOM 113 O CYS A 7 5.807 4.198 1.716 1.00 0.00 O ATOM 114 CB CYS A 7 4.540 0.619 1.819 1.00 0.00 C ATOM 115 SG CYS A 7 2.939 -0.214 2.058 1.00 0.00 S ATOM 116 OXT CYS A 7 6.840 2.330 2.345 1.00 0.00 O ATOM 0 H CYS A 7 4.132 2.452 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 7 3.933 2.362 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.920 0.398 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.265 0.225 2.531 1.00 0.00 H new TER 121 CYS A 7