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+ 139:sc= 0.0109 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.501 4.626 -1.388 1.00 0.00 N ATOM 2 CA ALA A 1 7.341 3.215 -0.934 1.00 0.00 C ATOM 3 C ALA A 1 5.879 2.782 -1.082 1.00 0.00 C ATOM 4 O ALA A 1 4.969 3.538 -0.808 1.00 0.00 O ATOM 5 CB ALA A 1 7.754 3.226 0.537 1.00 0.00 C ATOM 0 H1 ALA A 1 8.139 5.129 -0.739 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.902 4.639 -2.347 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.573 5.096 -1.395 1.00 0.00 H new ATOM 0 HA ALA A 1 7.941 2.517 -1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.664 2.220 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.787 3.562 0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.105 3.904 1.092 1.00 0.00 H new ATOM 13 N CYS A 2 5.653 1.567 -1.504 1.00 0.00 N ATOM 14 CA CYS A 2 4.264 1.068 -1.665 1.00 0.00 C ATOM 15 C CYS A 2 4.180 -0.364 -1.169 1.00 0.00 C ATOM 16 O CYS A 2 4.529 -1.302 -1.860 1.00 0.00 O ATOM 17 CB CYS A 2 3.958 1.130 -3.166 1.00 0.00 C ATOM 18 SG CYS A 2 2.568 0.023 -3.587 1.00 0.00 S ATOM 0 H CYS A 2 6.381 0.895 -1.746 1.00 0.00 H new ATOM 0 HA CYS A 2 3.550 1.663 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.713 2.153 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.843 0.844 -3.735 1.00 0.00 H new ATOM 23 N ASP A 3 3.662 -0.532 -0.006 1.00 0.00 N ATOM 24 CA ASP A 3 3.473 -1.894 0.536 1.00 0.00 C ATOM 25 C ASP A 3 1.986 -2.165 0.437 1.00 0.00 C ATOM 26 O ASP A 3 1.525 -2.893 -0.419 1.00 0.00 O ATOM 27 CB ASP A 3 3.947 -1.836 1.995 1.00 0.00 C ATOM 28 CG ASP A 3 3.940 -3.245 2.592 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.089 -4.027 2.204 1.00 0.00 O ATOM 30 OD2 ASP A 3 4.787 -3.518 3.428 1.00 0.00 O ATOM 0 H ASP A 3 3.355 0.223 0.607 1.00 0.00 H new ATOM 0 HA ASP A 3 4.021 -2.679 0.015 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.950 -1.413 2.046 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.296 -1.181 2.574 1.00 0.00 H new ATOM 35 N CYS A 4 1.231 -1.526 1.260 1.00 0.00 N ATOM 36 CA CYS A 4 -0.230 -1.661 1.196 1.00 0.00 C ATOM 37 C CYS A 4 -0.853 -0.322 1.603 1.00 0.00 C ATOM 38 O CYS A 4 -1.839 -0.278 2.311 1.00 0.00 O ATOM 39 CB CYS A 4 -0.561 -2.783 2.171 1.00 0.00 C ATOM 40 SG CYS A 4 -0.043 -2.335 3.845 1.00 0.00 S ATOM 0 H CYS A 4 1.573 -0.902 1.991 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.617 -1.900 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.632 -2.982 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.061 -3.701 1.862 1.00 0.00 H new ATOM 45 N ARG A 5 -0.256 0.782 1.193 1.00 0.00 N ATOM 46 CA ARG A 5 -0.810 2.110 1.605 1.00 0.00 C ATOM 47 C ARG A 5 -0.644 3.201 0.544 1.00 0.00 C ATOM 48 O ARG A 5 -1.536 3.997 0.328 1.00 0.00 O ATOM 49 CB ARG A 5 -0.038 2.488 2.871 1.00 0.00 C ATOM 50 CG ARG A 5 -0.755 1.940 4.108 1.00 0.00 C ATOM 51 CD ARG A 5 0.261 1.253 5.025 1.00 0.00 C ATOM 52 NE ARG A 5 1.128 2.354 5.531 1.00 0.00 N ATOM 53 CZ ARG A 5 2.285 2.584 4.973 1.00 0.00 C ATOM 54 NH1 ARG A 5 3.076 1.589 4.677 1.00 0.00 N ATOM 55 NH2 ARG A 5 2.652 3.809 4.712 1.00 0.00 N ATOM 0 H ARG A 5 0.575 0.816 0.602 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.886 2.031 1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.975 2.089 2.821 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.050 3.572 2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.253 2.750 4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.528 1.232 3.809 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.235 0.733 5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.844 0.509 4.482 1.00 0.00 H new ATOM 0 HE ARG A 5 0.817 2.929 6.314 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.790 0.632 4.882 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.980 1.769 4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.034 4.587 4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.556 3.988 4.276 1.00 0.00 H new ATOM 69 N GLY A 6 0.476 3.265 -0.104 1.00 0.00 N ATOM 70 CA GLY A 6 0.673 4.342 -1.129 1.00 0.00 C ATOM 71 C GLY A 6 -0.194 4.018 -2.342 1.00 0.00 C ATOM 72 O GLY A 6 -1.375 4.304 -2.360 1.00 0.00 O ATOM 0 H GLY A 6 1.264 2.630 0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.399 5.313 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.722 4.403 -1.418 1.00 0.00 H new ATOM 76 N ASP A 7 0.363 3.386 -3.336 1.00 0.00 N ATOM 77 CA ASP A 7 -0.457 3.002 -4.518 1.00 0.00 C ATOM 78 C ASP A 7 -0.866 1.539 -4.339 1.00 0.00 C ATOM 79 O ASP A 7 -1.053 0.799 -5.284 1.00 0.00 O ATOM 80 CB ASP A 7 0.446 3.197 -5.743 1.00 0.00 C ATOM 81 CG ASP A 7 1.661 2.272 -5.662 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.518 1.110 -6.005 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.717 2.746 -5.276 1.00 0.00 O ATOM 0 H ASP A 7 1.347 3.119 -3.382 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.363 3.596 -4.635 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.116 2.991 -6.654 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.774 4.235 -5.799 1.00 0.00 H new ATOM 88 N CYS A 8 -1.006 1.139 -3.102 1.00 0.00 N ATOM 89 CA CYS A 8 -1.400 -0.245 -2.763 1.00 0.00 C ATOM 90 C CYS A 8 -2.300 -0.143 -1.534 1.00 0.00 C ATOM 91 O CYS A 8 -2.389 0.911 -0.934 1.00 0.00 O ATOM 92 CB CYS A 8 -0.084 -0.995 -2.458 1.00 0.00 C ATOM 93 SG CYS A 8 1.255 0.172 -2.047 1.00 0.00 S ATOM 0 H CYS A 8 -0.857 1.741 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.939 -0.772 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.238 -1.684 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.205 -1.596 -3.321 1.00 0.00 H new ATOM 98 N PHE A 9 -2.996 -1.176 -1.158 1.00 0.00 N ATOM 99 CA PHE A 9 -3.891 -1.023 0.027 1.00 0.00 C ATOM 100 C PHE A 9 -3.822 -2.220 0.976 1.00 0.00 C ATOM 101 O PHE A 9 -3.918 -3.364 0.578 1.00 0.00 O ATOM 102 CB PHE A 9 -5.302 -0.865 -0.547 1.00 0.00 C ATOM 103 CG PHE A 9 -5.667 -2.075 -1.374 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.261 -2.157 -2.710 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.416 -3.111 -0.805 1.00 0.00 C ATOM 106 CE1 PHE A 9 -5.604 -3.275 -3.478 1.00 0.00 C ATOM 107 CE2 PHE A 9 -6.761 -4.229 -1.573 1.00 0.00 C ATOM 108 CZ PHE A 9 -6.354 -4.311 -2.909 1.00 0.00 C ATOM 0 H PHE A 9 -2.989 -2.095 -1.601 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.588 -0.166 0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.020 -0.739 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.354 0.034 -1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.683 -1.357 -3.149 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.728 -3.048 0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.290 -3.339 -4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.341 -5.028 -1.135 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.619 -5.174 -3.502 1.00 0.00 H new ATOM 118 N CYS A 10 -3.661 -1.934 2.238 1.00 0.00 N ATOM 119 CA CYS A 10 -3.587 -3.011 3.276 1.00 0.00 C ATOM 120 C CYS A 10 -4.997 -3.512 3.608 1.00 0.00 C ATOM 121 O CYS A 10 -5.462 -3.412 4.726 1.00 0.00 O ATOM 122 CB CYS A 10 -2.972 -2.322 4.505 1.00 0.00 C ATOM 123 SG CYS A 10 -1.459 -3.176 5.007 1.00 0.00 S ATOM 0 H CYS A 10 -3.576 -0.986 2.604 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.004 -3.871 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.751 -1.280 4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.688 -2.321 5.327 1.00 0.00 H new ATOM 128 N GLY A 11 -5.673 -4.056 2.633 1.00 0.00 N ATOM 129 CA GLY A 11 -7.052 -4.576 2.867 1.00 0.00 C ATOM 130 C GLY A 11 -7.500 -5.397 1.655 1.00 0.00 C ATOM 131 O GLY A 11 -8.680 -5.368 1.347 1.00 0.00 O ATOM 132 OXT GLY A 11 -6.655 -6.042 1.055 1.00 0.00 O ATOM 0 H GLY A 11 -5.328 -4.163 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.072 -5.193 3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.741 -3.748 3.034 1.00 0.00 H new TER 136 GLY A 11