USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 CYS N :NH3+ 166:sc= 0.186 (180deg=0.119) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.151 2.495 -4.821 1.00 0.00 N ATOM 2 CA CYS A 1 -0.697 1.369 -5.264 1.00 0.00 C ATOM 3 C CYS A 1 -1.264 0.619 -4.028 1.00 0.00 C ATOM 4 O CYS A 1 -2.404 0.893 -3.638 1.00 0.00 O ATOM 5 CB CYS A 1 0.060 0.508 -6.303 1.00 0.00 C ATOM 6 SG CYS A 1 0.474 1.490 -7.785 1.00 0.00 S ATOM 0 H1 CYS A 1 0.712 2.844 -5.624 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.451 3.262 -4.460 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.790 2.172 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.579 1.719 -5.800 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.973 0.112 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.553 -0.347 -6.588 1.00 0.00 H new ATOM 0 HG CYS A 1 1.110 0.742 -8.637 1.00 0.00 H new ATOM 14 N GLY A 2 -0.503 -0.306 -3.410 1.00 0.00 N ATOM 15 CA GLY A 2 -0.974 -1.052 -2.223 1.00 0.00 C ATOM 16 C GLY A 2 -0.049 -2.204 -1.776 1.00 0.00 C ATOM 17 O GLY A 2 1.107 -2.326 -2.195 1.00 0.00 O ATOM 0 H GLY A 2 0.439 -0.555 -3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.089 -0.354 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.962 -1.459 -2.436 1.00 0.00 H new ATOM 21 N GLY A 3 -0.602 -3.063 -0.905 1.00 0.00 N ATOM 22 CA GLY A 3 0.107 -4.241 -0.346 1.00 0.00 C ATOM 23 C GLY A 3 1.018 -3.937 0.842 1.00 0.00 C ATOM 24 O GLY A 3 0.588 -3.817 1.991 1.00 0.00 O ATOM 0 H GLY A 3 -1.558 -2.965 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.633 -4.980 -0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.704 -4.697 -1.136 1.00 0.00 H new ATOM 28 N ILE A 4 2.280 -3.792 0.478 1.00 0.00 N ATOM 29 CA ILE A 4 3.387 -3.383 1.384 1.00 0.00 C ATOM 30 C ILE A 4 3.999 -2.021 0.848 1.00 0.00 C ATOM 31 O ILE A 4 5.032 -1.577 1.354 1.00 0.00 O ATOM 32 CB ILE A 4 4.376 -4.594 1.587 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.015 -4.699 3.003 1.00 0.00 C ATOM 34 CG2 ILE A 4 5.417 -4.795 0.458 1.00 0.00 C ATOM 35 CD1 ILE A 4 5.983 -3.595 3.458 1.00 0.00 C ATOM 0 H ILE A 4 2.592 -3.956 -0.479 1.00 0.00 H new ATOM 0 HA ILE A 4 3.054 -3.155 2.396 1.00 0.00 H new ATOM 0 HB ILE A 4 3.698 -5.444 1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.204 -4.748 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.548 -5.649 3.056 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.048 -5.652 0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.901 -4.972 -0.485 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.036 -3.902 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.339 -3.815 4.464 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.831 -3.550 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.466 -2.635 3.458 1.00 0.00 H new ATOM 47 N ARG A 5 3.362 -1.339 -0.147 1.00 0.00 N ATOM 48 CA ARG A 5 3.870 -0.058 -0.714 1.00 0.00 C ATOM 49 C ARG A 5 2.677 0.709 -1.354 1.00 0.00 C ATOM 50 O ARG A 5 2.325 0.476 -2.515 1.00 0.00 O ATOM 51 CB ARG A 5 5.044 -0.320 -1.711 1.00 0.00 C ATOM 52 CG ARG A 5 5.989 0.871 -2.017 1.00 0.00 C ATOM 53 CD ARG A 5 5.409 2.090 -2.769 1.00 0.00 C ATOM 54 NE ARG A 5 4.924 1.744 -4.131 1.00 0.00 N ATOM 55 CZ ARG A 5 4.091 2.507 -4.863 1.00 0.00 C ATOM 56 NH1 ARG A 5 3.616 3.684 -4.466 1.00 0.00 N ATOM 57 NH2 ARG A 5 3.724 2.059 -6.048 1.00 0.00 N ATOM 0 H ARG A 5 2.492 -1.659 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 5 4.289 0.570 0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.647 -1.138 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.617 -0.664 -2.653 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.394 1.226 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.828 0.489 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.587 2.511 -2.191 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.174 2.863 -2.845 1.00 0.00 H new ATOM 0 HE ARG A 5 5.245 0.866 -4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.880 4.060 -3.555 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.987 4.211 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.070 1.160 -6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.094 2.611 -6.629 1.00 0.00 H new ATOM 71 N GLY A 6 2.078 1.636 -0.585 1.00 0.00 N ATOM 72 CA GLY A 6 0.936 2.453 -1.057 1.00 0.00 C ATOM 73 C GLY A 6 -0.047 2.756 0.083 1.00 0.00 C ATOM 74 O GLY A 6 0.145 3.724 0.823 1.00 0.00 O ATOM 0 H GLY A 6 2.365 1.842 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.305 3.388 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.416 1.926 -1.857 1.00 0.00 H new ATOM 78 N GLU A 7 -1.092 1.919 0.212 1.00 0.00 N ATOM 79 CA GLU A 7 -2.137 2.073 1.260 1.00 0.00 C ATOM 80 C GLU A 7 -2.802 0.688 1.533 1.00 0.00 C ATOM 81 O GLU A 7 -2.510 0.080 2.567 1.00 0.00 O ATOM 82 CB GLU A 7 -3.129 3.227 0.915 1.00 0.00 C ATOM 83 CG GLU A 7 -4.135 3.571 2.038 1.00 0.00 C ATOM 84 CD GLU A 7 -5.095 4.696 1.648 1.00 0.00 C ATOM 85 OE1 GLU A 7 -6.172 4.402 1.084 1.00 0.00 O ATOM 86 OE2 GLU A 7 -4.777 5.878 1.906 1.00 0.00 O ATOM 0 H GLU A 7 -1.243 1.118 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.686 2.388 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.555 4.121 0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.685 2.954 0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.710 2.680 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.587 3.861 2.934 1.00 0.00 H new ATOM 93 N ARG A 8 -3.686 0.192 0.639 1.00 0.00 N ATOM 94 CA ARG A 8 -4.382 -1.110 0.815 1.00 0.00 C ATOM 95 C ARG A 8 -4.872 -1.564 -0.593 1.00 0.00 C ATOM 96 O ARG A 8 -5.828 -0.997 -1.136 1.00 0.00 O ATOM 97 CB ARG A 8 -5.544 -1.001 1.850 1.00 0.00 C ATOM 98 CG ARG A 8 -6.182 -2.355 2.251 1.00 0.00 C ATOM 99 CD ARG A 8 -7.307 -2.250 3.301 1.00 0.00 C ATOM 100 NE ARG A 8 -6.796 -1.890 4.648 1.00 0.00 N ATOM 101 CZ ARG A 8 -7.570 -1.697 5.733 1.00 0.00 C ATOM 102 NH1 ARG A 8 -8.895 -1.816 5.732 1.00 0.00 N ATOM 103 NH2 ARG A 8 -6.979 -1.370 6.866 1.00 0.00 N ATOM 0 H ARG A 8 -3.939 0.677 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.705 -1.859 1.225 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.168 -0.512 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.321 -0.357 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.582 -2.832 1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.401 -3.009 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.031 -1.502 2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.836 -3.202 3.359 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.788 -1.781 4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.384 -2.068 4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.422 -1.656 6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.965 -1.270 6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.536 -1.217 7.706 1.00 0.00 H new ATOM 117 N GLY A 9 -4.218 -2.584 -1.176 1.00 0.00 N ATOM 118 CA GLY A 9 -4.592 -3.099 -2.509 1.00 0.00 C ATOM 119 C GLY A 9 -3.595 -4.157 -2.984 1.00 0.00 C ATOM 120 O GLY A 9 -3.758 -5.346 -2.628 1.00 0.00 O ATOM 121 OXT GLY A 9 -2.641 -3.806 -3.715 1.00 0.00 O ATOM 0 H GLY A 9 -3.429 -3.068 -0.748 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.593 -3.528 -2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.625 -2.277 -3.225 1.00 0.00 H new TER 125 GLY A 9