USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 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+ -122:sc= 0.125 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.136 -2.725 -3.519 1.00 0.00 N ATOM 2 CA ALA A 1 -7.142 -1.316 -3.026 1.00 0.00 C ATOM 3 C ALA A 1 -5.700 -0.841 -2.826 1.00 0.00 C ATOM 4 O ALA A 1 -4.767 -1.497 -3.240 1.00 0.00 O ATOM 5 CB ALA A 1 -7.898 -1.372 -1.696 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.636 -2.776 -4.430 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.154 -3.045 -3.644 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.614 -3.337 -2.827 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.611 -0.620 -3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.948 -0.373 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.908 -1.745 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.377 -2.038 -1.009 1.00 0.00 H new ATOM 13 N CYS A 2 -5.504 0.277 -2.183 1.00 0.00 N ATOM 14 CA CYS A 2 -4.117 0.769 -1.955 1.00 0.00 C ATOM 15 C CYS A 2 -3.959 1.185 -0.508 1.00 0.00 C ATOM 16 O CYS A 2 -4.278 2.289 -0.109 1.00 0.00 O ATOM 17 CB CYS A 2 -3.938 1.982 -2.871 1.00 0.00 C ATOM 18 SG CYS A 2 -2.479 2.954 -2.359 1.00 0.00 S ATOM 0 H CYS A 2 -6.243 0.870 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.375 -0.001 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.820 1.652 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.830 2.607 -2.836 1.00 0.00 H new ATOM 23 N ASP A 3 -3.410 0.310 0.255 1.00 0.00 N ATOM 24 CA ASP A 3 -3.144 0.609 1.676 1.00 0.00 C ATOM 25 C ASP A 3 -1.657 0.880 1.761 1.00 0.00 C ATOM 26 O ASP A 3 -1.214 2.012 1.805 1.00 0.00 O ATOM 27 CB ASP A 3 -3.520 -0.670 2.431 1.00 0.00 C ATOM 28 CG ASP A 3 -5.037 -0.739 2.621 1.00 0.00 C ATOM 29 OD1 ASP A 3 -5.541 -0.049 3.492 1.00 0.00 O ATOM 30 OD2 ASP A 3 -5.668 -1.489 1.895 1.00 0.00 O ATOM 0 H ASP A 3 -3.126 -0.622 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.694 1.457 2.085 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.174 -1.543 1.878 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.023 -0.689 3.401 1.00 0.00 H new ATOM 35 N CYS A 4 -0.884 -0.148 1.711 1.00 0.00 N ATOM 36 CA CYS A 4 0.570 0.020 1.708 1.00 0.00 C ATOM 37 C CYS A 4 1.179 -1.102 0.869 1.00 0.00 C ATOM 38 O CYS A 4 2.181 -1.686 1.229 1.00 0.00 O ATOM 39 CB CYS A 4 0.978 -0.044 3.175 1.00 0.00 C ATOM 40 SG CYS A 4 0.500 -1.631 3.894 1.00 0.00 S ATOM 0 H CYS A 4 -1.207 -1.115 1.671 1.00 0.00 H new ATOM 0 HA CYS A 4 0.914 0.957 1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.055 0.094 3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.505 0.769 3.726 1.00 0.00 H new ATOM 45 N ARG A 5 0.555 -1.436 -0.243 1.00 0.00 N ATOM 46 CA ARG A 5 1.100 -2.550 -1.076 1.00 0.00 C ATOM 47 C ARG A 5 0.852 -2.373 -2.572 1.00 0.00 C ATOM 48 O ARG A 5 1.701 -2.687 -3.386 1.00 0.00 O ATOM 49 CB ARG A 5 0.390 -3.810 -0.583 1.00 0.00 C ATOM 50 CG ARG A 5 0.696 -4.043 0.897 1.00 0.00 C ATOM 51 CD ARG A 5 0.279 -5.467 1.280 1.00 0.00 C ATOM 52 NE ARG A 5 -1.211 -5.441 1.295 1.00 0.00 N ATOM 53 CZ ARG A 5 -1.888 -5.874 0.265 1.00 0.00 C ATOM 54 NH1 ARG A 5 -1.542 -6.985 -0.326 1.00 0.00 N ATOM 55 NH2 ARG A 5 -2.913 -5.196 -0.174 1.00 0.00 N ATOM 0 H ARG A 5 -0.291 -0.992 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 5 2.184 -2.590 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.686 -3.711 -0.728 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.713 -4.671 -1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.759 -3.899 1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.161 -3.317 1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.654 -6.195 0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.679 -5.747 2.255 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.704 -5.084 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.742 -7.517 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.072 -7.321 -1.130 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.186 -4.328 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.442 -5.534 -0.978 1.00 0.00 H new ATOM 69 N GLY A 6 -0.290 -1.898 -2.950 1.00 0.00 N ATOM 70 CA GLY A 6 -0.573 -1.735 -4.408 1.00 0.00 C ATOM 71 C GLY A 6 0.264 -0.576 -4.934 1.00 0.00 C ATOM 72 O GLY A 6 1.438 -0.726 -5.214 1.00 0.00 O ATOM 0 H GLY A 6 -1.043 -1.614 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.332 -2.652 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.633 -1.541 -4.569 1.00 0.00 H new ATOM 76 N ASP A 7 -0.310 0.587 -5.026 1.00 0.00 N ATOM 77 CA ASP A 7 0.477 1.766 -5.483 1.00 0.00 C ATOM 78 C ASP A 7 0.936 2.527 -4.238 1.00 0.00 C ATOM 79 O ASP A 7 1.107 3.731 -4.241 1.00 0.00 O ATOM 80 CB ASP A 7 -0.479 2.608 -6.334 1.00 0.00 C ATOM 81 CG ASP A 7 -1.685 3.037 -5.501 1.00 0.00 C ATOM 82 OD1 ASP A 7 -1.540 3.972 -4.732 1.00 0.00 O ATOM 83 OD2 ASP A 7 -2.732 2.432 -5.654 1.00 0.00 O ATOM 0 H ASP A 7 -1.288 0.774 -4.806 1.00 0.00 H new ATOM 0 HA ASP A 7 1.358 1.502 -6.067 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.040 3.487 -6.716 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.811 2.033 -7.199 1.00 0.00 H new ATOM 88 N CYS A 8 1.133 1.798 -3.172 1.00 0.00 N ATOM 89 CA CYS A 8 1.577 2.388 -1.891 1.00 0.00 C ATOM 90 C CYS A 8 2.512 1.362 -1.250 1.00 0.00 C ATOM 91 O CYS A 8 2.586 0.241 -1.715 1.00 0.00 O ATOM 92 CB CYS A 8 0.288 2.611 -1.067 1.00 0.00 C ATOM 93 SG CYS A 8 -1.094 1.612 -1.721 1.00 0.00 S ATOM 0 H CYS A 8 0.998 0.787 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 8 2.111 3.334 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.469 2.348 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.018 3.667 -1.087 1.00 0.00 H new ATOM 98 N PHE A 9 3.254 1.704 -0.233 1.00 0.00 N ATOM 99 CA PHE A 9 4.182 0.680 0.339 1.00 0.00 C ATOM 100 C PHE A 9 4.169 0.661 1.870 1.00 0.00 C ATOM 101 O PHE A 9 4.256 1.679 2.527 1.00 0.00 O ATOM 102 CB PHE A 9 5.572 1.057 -0.189 1.00 0.00 C ATOM 103 CG PHE A 9 5.925 2.472 0.216 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.405 3.556 -0.501 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.780 2.696 1.300 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.738 4.864 -0.132 1.00 0.00 C ATOM 107 CE2 PHE A 9 7.115 4.005 1.669 1.00 0.00 C ATOM 108 CZ PHE A 9 6.593 5.089 0.952 1.00 0.00 C ATOM 0 H PHE A 9 3.263 2.619 0.218 1.00 0.00 H new ATOM 0 HA PHE A 9 3.879 -0.324 0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.317 0.364 0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.592 0.967 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.747 3.383 -1.339 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.182 1.860 1.853 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.335 5.700 -0.684 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.775 4.178 2.506 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.851 6.099 1.236 1.00 0.00 H new ATOM 118 N CYS A 10 4.056 -0.517 2.424 1.00 0.00 N ATOM 119 CA CYS A 10 4.030 -0.678 3.916 1.00 0.00 C ATOM 120 C CYS A 10 5.444 -0.597 4.507 1.00 0.00 C ATOM 121 O CYS A 10 5.624 -0.636 5.708 1.00 0.00 O ATOM 122 CB CYS A 10 3.459 -2.084 4.146 1.00 0.00 C ATOM 123 SG CYS A 10 1.988 -2.007 5.197 1.00 0.00 S ATOM 0 H CYS A 10 3.979 -1.390 1.902 1.00 0.00 H new ATOM 0 HA CYS A 10 3.442 0.106 4.392 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.206 -2.541 3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.214 -2.717 4.612 1.00 0.00 H new ATOM 128 N GLY A 11 6.440 -0.469 3.678 1.00 0.00 N ATOM 129 CA GLY A 11 7.839 -0.367 4.197 1.00 0.00 C ATOM 130 C GLY A 11 8.726 -1.415 3.522 1.00 0.00 C ATOM 131 O GLY A 11 9.696 -1.022 2.894 1.00 0.00 O ATOM 132 OXT GLY A 11 8.422 -2.590 3.644 1.00 0.00 O ATOM 0 H GLY A 11 6.350 -0.430 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.234 0.631 4.008 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.846 -0.514 5.277 1.00 0.00 H new TER 136 GLY A 11