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 1.500 -9.962 -0.507 1.00 0.00 N ATOM 2 CA ARG A 1 0.815 -8.693 -0.776 1.00 0.00 C ATOM 3 C ARG A 1 1.862 -7.530 -0.890 1.00 0.00 C ATOM 4 O ARG A 1 2.506 -7.140 0.079 1.00 0.00 O ATOM 5 CB ARG A 1 -0.220 -8.416 0.354 1.00 0.00 C ATOM 6 CG ARG A 1 -1.095 -7.146 0.179 1.00 0.00 C ATOM 7 CD ARG A 1 -2.153 -7.000 1.272 1.00 0.00 C ATOM 8 NE ARG A 1 -3.240 -8.010 1.149 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.285 -8.151 1.963 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.134 -9.093 1.693 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.540 -7.401 2.991 1.00 0.00 N ATOM 0 H1 ARG A 1 0.799 -10.726 -0.433 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.160 -10.172 -1.283 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.028 -9.889 0.386 1.00 0.00 H new ATOM 0 HA ARG A 1 0.282 -8.754 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.880 -9.280 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.317 -8.336 1.299 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.453 -6.265 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.586 -7.180 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.679 -7.098 2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.583 -6.000 1.226 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.178 -8.658 0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.988 -9.694 0.882 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.947 -9.233 2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.914 -6.631 3.228 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.366 -7.581 3.562 1.00 0.00 H new ATOM 26 N ALA A 2 1.948 -6.871 -2.069 1.00 0.00 N ATOM 27 CA ALA A 2 2.850 -5.706 -2.266 1.00 0.00 C ATOM 28 C ALA A 2 2.175 -4.368 -1.846 1.00 0.00 C ATOM 29 O ALA A 2 1.710 -3.615 -2.699 1.00 0.00 O ATOM 30 CB ALA A 2 3.238 -5.757 -3.763 1.00 0.00 C ATOM 0 H ALA A 2 1.407 -7.123 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 2 3.736 -5.754 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.906 -4.927 -3.994 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.742 -6.699 -3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.339 -5.680 -4.375 1.00 0.00 H new ATOM 36 N CYS A 3 2.120 -4.098 -0.518 1.00 0.00 N ATOM 37 CA CYS A 3 1.453 -2.889 0.086 1.00 0.00 C ATOM 38 C CYS A 3 -0.130 -2.775 -0.086 1.00 0.00 C ATOM 39 O CYS A 3 -0.754 -3.583 -0.747 1.00 0.00 O ATOM 40 CB CYS A 3 2.275 -1.650 -0.381 1.00 0.00 C ATOM 41 SG CYS A 3 1.939 -0.155 0.586 1.00 0.00 S ATOM 0 H CYS A 3 2.538 -4.712 0.181 1.00 0.00 H new ATOM 0 HA CYS A 3 1.482 -2.975 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.338 -1.884 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.055 -1.452 -1.430 1.00 0.00 H new ATOM 46 N ARG A 4 -0.783 -1.755 0.555 1.00 0.00 N ATOM 47 CA ARG A 4 -2.108 -1.256 0.067 1.00 0.00 C ATOM 48 C ARG A 4 -1.992 -0.336 -1.174 1.00 0.00 C ATOM 49 O ARG A 4 -2.657 -0.614 -2.180 1.00 0.00 O ATOM 50 CB ARG A 4 -2.931 -0.623 1.210 1.00 0.00 C ATOM 51 CG ARG A 4 -3.364 -1.561 2.365 1.00 0.00 C ATOM 52 CD ARG A 4 -3.967 -0.854 3.592 1.00 0.00 C ATOM 53 NE ARG A 4 -5.315 -0.287 3.275 1.00 0.00 N ATOM 54 CZ ARG A 4 -5.971 0.617 4.013 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.201 0.947 3.654 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.473 1.170 5.085 1.00 0.00 N ATOM 0 H ARG A 4 -0.427 -1.277 1.383 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.663 -2.128 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.348 0.193 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.829 -0.181 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.095 -2.272 1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.497 -2.138 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.051 -1.560 4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.301 -0.056 3.920 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.773 -0.617 2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.626 0.515 2.833 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.724 1.633 4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.536 0.919 5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.021 1.854 5.608 1.00 0.00 H new ATOM 70 N PHE A 5 -1.120 0.708 -1.115 1.00 0.00 N ATOM 71 CA PHE A 5 -0.735 1.583 -2.246 1.00 0.00 C ATOM 72 C PHE A 5 0.676 2.169 -1.954 1.00 0.00 C ATOM 73 O PHE A 5 1.633 1.820 -2.670 1.00 0.00 O ATOM 74 CB PHE A 5 -1.865 2.600 -2.698 1.00 0.00 C ATOM 75 CG PHE A 5 -2.406 3.566 -1.631 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.441 3.181 -0.776 1.00 0.00 C ATOM 77 CD2 PHE A 5 -1.854 4.853 -1.550 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.852 4.070 0.231 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.264 5.714 -0.552 1.00 0.00 C ATOM 80 CZ PHE A 5 -3.247 5.323 0.348 1.00 0.00 C ATOM 0 H PHE A 5 -0.653 0.968 -0.247 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.645 0.997 -3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.475 3.193 -3.525 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.703 2.023 -3.088 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.917 2.218 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.110 5.169 -2.266 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.637 3.784 0.916 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.819 6.695 -0.471 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.545 5.991 1.142 1.00 0.00 H new ATOM 90 N PHE A 6 0.799 3.049 -0.925 1.00 0.00 N ATOM 91 CA PHE A 6 2.077 3.693 -0.566 1.00 0.00 C ATOM 92 C PHE A 6 2.560 3.173 0.817 1.00 0.00 C ATOM 93 O PHE A 6 1.927 3.449 1.846 1.00 0.00 O ATOM 94 CB PHE A 6 1.870 5.231 -0.609 1.00 0.00 C ATOM 95 CG PHE A 6 3.189 6.005 -0.532 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.002 6.192 -1.662 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.651 6.445 0.712 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.236 6.821 -1.548 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.911 7.034 0.819 1.00 0.00 C ATOM 100 CZ PHE A 6 5.720 7.202 -0.307 1.00 0.00 C ATOM 0 H PHE A 6 0.018 3.326 -0.330 1.00 0.00 H new ATOM 0 HA PHE A 6 2.866 3.441 -1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.349 5.498 -1.529 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.228 5.531 0.219 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.665 5.844 -2.627 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.033 6.329 1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.822 7.014 -2.434 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.265 7.364 1.784 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.710 7.623 -0.212 1.00 0.00 H new ATOM 110 N CYS A 7 3.743 2.534 0.817 1.00 0.00 N ATOM 111 CA CYS A 7 4.429 2.122 2.048 1.00 0.00 C ATOM 112 C CYS A 7 5.783 2.810 2.189 1.00 0.00 C ATOM 113 O CYS A 7 5.815 4.164 2.161 1.00 0.00 O ATOM 114 CB CYS A 7 4.531 0.590 2.002 1.00 0.00 C ATOM 115 SG CYS A 7 2.946 -0.196 2.305 1.00 0.00 S ATOM 116 OXT CYS A 7 6.837 2.216 2.325 1.00 0.00 O ATOM 0 H CYS A 7 4.247 2.290 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 7 3.873 2.426 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.909 0.280 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.252 0.252 2.746 1.00 0.00 H new