USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.187 -4.625 2.047 1.00 0.00 N ATOM 2 CA ALA A 1 7.028 -3.409 1.197 1.00 0.00 C ATOM 3 C ALA A 1 5.593 -2.879 1.293 1.00 0.00 C ATOM 4 O ALA A 1 4.639 -3.612 1.120 1.00 0.00 O ATOM 5 CB ALA A 1 7.337 -3.879 -0.223 1.00 0.00 C ATOM 0 H1 ALA A 1 8.164 -4.975 1.973 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.979 -4.386 3.037 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.530 -5.363 1.723 1.00 0.00 H new ATOM 0 HA ALA A 1 7.684 -2.596 1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.242 -3.040 -0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.354 -4.269 -0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.636 -4.664 -0.507 1.00 0.00 H new ATOM 13 N CYS A 2 5.437 -1.610 1.558 1.00 0.00 N ATOM 14 CA CYS A 2 4.080 -1.020 1.658 1.00 0.00 C ATOM 15 C CYS A 2 4.057 0.342 0.984 1.00 0.00 C ATOM 16 O CYS A 2 4.521 1.330 1.522 1.00 0.00 O ATOM 17 CB CYS A 2 3.788 -0.882 3.159 1.00 0.00 C ATOM 18 SG CYS A 2 2.558 0.435 3.462 1.00 0.00 S ATOM 0 H CYS A 2 6.203 -0.954 1.710 1.00 0.00 H new ATOM 0 HA CYS A 2 3.331 -1.641 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.417 -1.829 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.710 -0.655 3.694 1.00 0.00 H new ATOM 23 N ASP A 3 3.461 0.400 -0.151 1.00 0.00 N ATOM 24 CA ASP A 3 3.318 1.697 -0.854 1.00 0.00 C ATOM 25 C ASP A 3 1.846 2.064 -0.768 1.00 0.00 C ATOM 26 O ASP A 3 1.458 2.976 -0.063 1.00 0.00 O ATOM 27 CB ASP A 3 3.777 1.479 -2.308 1.00 0.00 C ATOM 28 CG ASP A 3 3.270 0.138 -2.853 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.797 -0.884 -2.447 1.00 0.00 O ATOM 30 OD2 ASP A 3 2.361 0.159 -3.669 1.00 0.00 O ATOM 0 H ASP A 3 3.058 -0.402 -0.636 1.00 0.00 H new ATOM 0 HA ASP A 3 3.914 2.502 -0.425 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.409 2.292 -2.934 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.866 1.507 -2.357 1.00 0.00 H new ATOM 35 N CYS A 4 1.025 1.320 -1.427 1.00 0.00 N ATOM 36 CA CYS A 4 -0.422 1.552 -1.353 1.00 0.00 C ATOM 37 C CYS A 4 -1.134 0.197 -1.475 1.00 0.00 C ATOM 38 O CYS A 4 -2.118 0.064 -2.176 1.00 0.00 O ATOM 39 CB CYS A 4 -0.729 2.484 -2.520 1.00 0.00 C ATOM 40 SG CYS A 4 -0.319 1.679 -4.087 1.00 0.00 S ATOM 0 H CYS A 4 1.305 0.544 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.757 2.000 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.784 2.758 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.159 3.407 -2.417 1.00 0.00 H new ATOM 45 N ARG A 5 -0.617 -0.830 -0.829 1.00 0.00 N ATOM 46 CA ARG A 5 -1.261 -2.177 -0.954 1.00 0.00 C ATOM 47 C ARG A 5 -1.094 -3.047 0.294 1.00 0.00 C ATOM 48 O ARG A 5 -2.022 -3.705 0.723 1.00 0.00 O ATOM 49 CB ARG A 5 -0.577 -2.834 -2.155 1.00 0.00 C ATOM 50 CG ARG A 5 -1.144 -2.253 -3.452 1.00 0.00 C ATOM 51 CD ARG A 5 -1.081 -3.311 -4.556 1.00 0.00 C ATOM 52 NE ARG A 5 0.290 -3.189 -5.127 1.00 0.00 N ATOM 53 CZ ARG A 5 1.261 -3.921 -4.654 1.00 0.00 C ATOM 54 NH1 ARG A 5 1.155 -5.221 -4.656 1.00 0.00 N ATOM 55 NH2 ARG A 5 2.336 -3.356 -4.179 1.00 0.00 N ATOM 0 H ARG A 5 0.209 -0.792 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.338 -2.069 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.499 -2.666 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.733 -3.913 -2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.175 -1.932 -3.299 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.576 -1.371 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.255 -4.310 -4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.842 -3.135 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 5 0.469 -2.533 -5.887 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.314 -5.664 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.913 -5.795 -4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.419 -2.339 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.094 -3.931 -3.810 1.00 0.00 H new ATOM 69 N GLY A 6 0.064 -3.072 0.874 1.00 0.00 N ATOM 70 CA GLY A 6 0.267 -3.929 2.088 1.00 0.00 C ATOM 71 C GLY A 6 -0.476 -3.288 3.256 1.00 0.00 C ATOM 72 O GLY A 6 -1.668 -3.470 3.413 1.00 0.00 O ATOM 0 H GLY A 6 0.882 -2.543 0.571 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.106 -4.937 1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.329 -4.018 2.317 1.00 0.00 H new ATOM 76 N ASP A 7 0.198 -2.504 4.048 1.00 0.00 N ATOM 77 CA ASP A 7 -0.499 -1.813 5.169 1.00 0.00 C ATOM 78 C ASP A 7 -0.805 -0.386 4.710 1.00 0.00 C ATOM 79 O ASP A 7 -0.845 0.551 5.483 1.00 0.00 O ATOM 80 CB ASP A 7 0.471 -1.847 6.358 1.00 0.00 C ATOM 81 CG ASP A 7 1.729 -1.038 6.047 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.692 0.169 6.226 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.711 -1.637 5.641 1.00 0.00 O ATOM 0 H ASP A 7 1.197 -2.312 3.969 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.440 -2.280 5.459 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.018 -1.444 7.245 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.742 -2.878 6.584 1.00 0.00 H new ATOM 88 N CYS A 8 -1.026 -0.244 3.428 1.00 0.00 N ATOM 89 CA CYS A 8 -1.343 1.066 2.820 1.00 0.00 C ATOM 90 C CYS A 8 -2.329 0.778 1.690 1.00 0.00 C ATOM 91 O CYS A 8 -2.515 -0.370 1.332 1.00 0.00 O ATOM 92 CB CYS A 8 0.001 1.613 2.298 1.00 0.00 C ATOM 93 SG CYS A 8 1.174 0.252 1.991 1.00 0.00 S ATOM 0 H CYS A 8 -0.997 -1.016 2.762 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.789 1.795 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.162 2.174 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.424 2.307 3.024 1.00 0.00 H new ATOM 98 N PHE A 9 -2.998 1.752 1.141 1.00 0.00 N ATOM 99 CA PHE A 9 -3.978 1.407 0.065 1.00 0.00 C ATOM 100 C PHE A 9 -3.920 2.366 -1.123 1.00 0.00 C ATOM 101 O PHE A 9 -3.926 3.572 -0.979 1.00 0.00 O ATOM 102 CB PHE A 9 -5.354 1.460 0.737 1.00 0.00 C ATOM 103 CG PHE A 9 -5.587 2.825 1.347 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.017 3.146 2.585 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.376 3.765 0.676 1.00 0.00 C ATOM 106 CE1 PHE A 9 -5.237 4.408 3.150 1.00 0.00 C ATOM 107 CE2 PHE A 9 -6.596 5.027 1.242 1.00 0.00 C ATOM 108 CZ PHE A 9 -6.026 5.348 2.479 1.00 0.00 C ATOM 0 H PHE A 9 -2.917 2.741 1.377 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.753 0.426 -0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.132 1.243 0.005 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.419 0.693 1.509 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.408 2.421 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.816 3.518 -0.279 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.797 4.656 4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.206 5.752 0.724 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.195 6.321 2.915 1.00 0.00 H new ATOM 118 N CYS A 10 -3.866 1.807 -2.304 1.00 0.00 N ATOM 119 CA CYS A 10 -3.812 2.639 -3.550 1.00 0.00 C ATOM 120 C CYS A 10 -5.211 3.124 -3.949 1.00 0.00 C ATOM 121 O CYS A 10 -5.393 3.712 -4.998 1.00 0.00 O ATOM 122 CB CYS A 10 -3.275 1.690 -4.631 1.00 0.00 C ATOM 123 SG CYS A 10 -1.748 2.349 -5.339 1.00 0.00 S ATOM 0 H CYS A 10 -3.857 0.800 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.193 3.525 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.090 0.706 -4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.021 1.560 -5.415 1.00 0.00 H new ATOM 128 N GLY A 11 -6.195 2.896 -3.124 1.00 0.00 N ATOM 129 CA GLY A 11 -7.574 3.362 -3.460 1.00 0.00 C ATOM 130 C GLY A 11 -8.382 2.207 -4.054 1.00 0.00 C ATOM 131 O GLY A 11 -9.422 2.477 -4.633 1.00 0.00 O ATOM 132 OXT GLY A 11 -7.949 1.075 -3.922 1.00 0.00 O ATOM 0 H GLY A 11 -6.106 2.408 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.068 3.741 -2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.526 4.187 -4.171 1.00 0.00 H new TER 136 GLY A 11