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+ -106:sc= 0.0973 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.362 -2.562 1.815 1.00 0.00 N ATOM 2 CA ALA A 1 -5.620 -1.171 1.344 1.00 0.00 C ATOM 3 C ALA A 1 -4.464 -0.692 0.462 1.00 0.00 C ATOM 4 O ALA A 1 -3.539 -1.421 0.197 1.00 0.00 O ATOM 5 CB ALA A 1 -5.703 -0.330 2.618 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.976 -3.223 1.298 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.366 -2.808 1.643 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.563 -2.627 2.833 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.529 -1.098 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.892 0.711 2.355 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.515 -0.699 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.762 -0.402 3.163 1.00 0.00 H new ATOM 13 N CYS A 2 -4.512 0.533 0.016 1.00 0.00 N ATOM 14 CA CYS A 2 -3.415 1.078 -0.835 1.00 0.00 C ATOM 15 C CYS A 2 -3.174 2.532 -0.439 1.00 0.00 C ATOM 16 O CYS A 2 -3.686 3.445 -1.056 1.00 0.00 O ATOM 17 CB CYS A 2 -3.929 0.974 -2.272 1.00 0.00 C ATOM 18 SG CYS A 2 -3.463 -0.634 -2.960 1.00 0.00 S ATOM 0 H CYS A 2 -5.272 1.187 0.206 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.473 0.542 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.013 1.091 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.511 1.777 -2.879 1.00 0.00 H new ATOM 23 N ASP A 3 -2.423 2.754 0.604 1.00 0.00 N ATOM 24 CA ASP A 3 -2.184 4.159 1.054 1.00 0.00 C ATOM 25 C ASP A 3 -0.718 4.533 0.951 1.00 0.00 C ATOM 26 O ASP A 3 -0.336 5.370 0.160 1.00 0.00 O ATOM 27 CB ASP A 3 -2.644 4.195 2.513 1.00 0.00 C ATOM 28 CG ASP A 3 -4.149 4.468 2.570 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.868 3.881 1.778 1.00 0.00 O ATOM 30 OD2 ASP A 3 -4.556 5.258 3.405 1.00 0.00 O ATOM 0 H ASP A 3 -1.967 2.032 1.162 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.723 4.873 0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.418 3.246 3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.103 4.969 3.057 1.00 0.00 H new ATOM 35 N CYS A 4 0.093 3.926 1.759 1.00 0.00 N ATOM 36 CA CYS A 4 1.557 4.228 1.739 1.00 0.00 C ATOM 37 C CYS A 4 2.073 4.172 0.289 1.00 0.00 C ATOM 38 O CYS A 4 1.794 5.047 -0.507 1.00 0.00 O ATOM 39 CB CYS A 4 2.207 3.136 2.602 1.00 0.00 C ATOM 40 SG CYS A 4 1.465 3.107 4.254 1.00 0.00 S ATOM 0 H CYS A 4 -0.191 3.225 2.443 1.00 0.00 H new ATOM 0 HA CYS A 4 1.788 5.222 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.083 2.164 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.279 3.317 2.682 1.00 0.00 H new ATOM 45 N ARG A 5 2.803 3.152 -0.071 1.00 0.00 N ATOM 46 CA ARG A 5 3.292 3.056 -1.471 1.00 0.00 C ATOM 47 C ARG A 5 3.545 1.591 -1.811 1.00 0.00 C ATOM 48 O ARG A 5 2.681 0.893 -2.304 1.00 0.00 O ATOM 49 CB ARG A 5 4.584 3.880 -1.511 1.00 0.00 C ATOM 50 CG ARG A 5 4.245 5.353 -1.758 1.00 0.00 C ATOM 51 CD ARG A 5 5.381 6.011 -2.546 1.00 0.00 C ATOM 52 NE ARG A 5 5.436 7.411 -2.043 1.00 0.00 N ATOM 53 CZ ARG A 5 5.045 8.394 -2.807 1.00 0.00 C ATOM 54 NH1 ARG A 5 5.470 8.474 -4.039 1.00 0.00 N ATOM 55 NH2 ARG A 5 4.229 9.299 -2.339 1.00 0.00 N ATOM 0 H ARG A 5 3.080 2.385 0.542 1.00 0.00 H new ATOM 0 HA ARG A 5 2.576 3.434 -2.201 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.125 3.773 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.239 3.510 -2.299 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.309 5.434 -2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.100 5.868 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.327 5.495 -2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.186 5.984 -3.618 1.00 0.00 H new ATOM 0 HE ARG A 5 5.779 7.602 -1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.108 7.768 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.164 9.243 -4.635 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.897 9.238 -1.376 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.923 10.068 -2.936 1.00 0.00 H new ATOM 69 N GLY A 6 4.722 1.124 -1.522 1.00 0.00 N ATOM 70 CA GLY A 6 5.064 -0.302 -1.787 1.00 0.00 C ATOM 71 C GLY A 6 5.017 -1.066 -0.462 1.00 0.00 C ATOM 72 O GLY A 6 5.715 -2.044 -0.276 1.00 0.00 O ATOM 0 H GLY A 6 5.474 1.675 -1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.361 -0.734 -2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.056 -0.377 -2.233 1.00 0.00 H new ATOM 76 N ASP A 7 4.198 -0.626 0.465 1.00 0.00 N ATOM 77 CA ASP A 7 4.111 -1.327 1.782 1.00 0.00 C ATOM 78 C ASP A 7 2.652 -1.521 2.185 1.00 0.00 C ATOM 79 O ASP A 7 2.227 -2.616 2.499 1.00 0.00 O ATOM 80 CB ASP A 7 4.827 -0.410 2.777 1.00 0.00 C ATOM 81 CG ASP A 7 6.323 -0.376 2.457 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.950 -1.419 2.536 1.00 0.00 O ATOM 83 OD2 ASP A 7 6.816 0.695 2.141 1.00 0.00 O ATOM 0 H ASP A 7 3.589 0.186 0.365 1.00 0.00 H new ATOM 0 HA ASP A 7 4.564 -2.318 1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.411 0.596 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.670 -0.768 3.795 1.00 0.00 H new ATOM 88 N CYS A 8 1.874 -0.478 2.149 1.00 0.00 N ATOM 89 CA CYS A 8 0.433 -0.618 2.492 1.00 0.00 C ATOM 90 C CYS A 8 -0.331 -0.999 1.220 1.00 0.00 C ATOM 91 O CYS A 8 -1.485 -0.673 1.048 1.00 0.00 O ATOM 92 CB CYS A 8 0.003 0.762 2.999 1.00 0.00 C ATOM 93 SG CYS A 8 0.925 1.174 4.505 1.00 0.00 S ATOM 0 H CYS A 8 2.172 0.464 1.897 1.00 0.00 H new ATOM 0 HA CYS A 8 0.239 -1.385 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.185 1.515 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.068 0.768 3.203 1.00 0.00 H new ATOM 98 N PHE A 9 0.339 -1.673 0.316 1.00 0.00 N ATOM 99 CA PHE A 9 -0.286 -2.077 -0.977 1.00 0.00 C ATOM 100 C PHE A 9 -1.576 -2.874 -0.762 1.00 0.00 C ATOM 101 O PHE A 9 -1.973 -3.149 0.353 1.00 0.00 O ATOM 102 CB PHE A 9 0.762 -2.952 -1.675 1.00 0.00 C ATOM 103 CG PHE A 9 1.216 -4.066 -0.751 1.00 0.00 C ATOM 104 CD1 PHE A 9 0.320 -5.069 -0.357 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.538 -4.096 -0.291 1.00 0.00 C ATOM 106 CE1 PHE A 9 0.744 -6.095 0.493 1.00 0.00 C ATOM 107 CE2 PHE A 9 2.962 -5.124 0.560 1.00 0.00 C ATOM 108 CZ PHE A 9 2.064 -6.123 0.952 1.00 0.00 C ATOM 0 H PHE A 9 1.311 -1.964 0.425 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.563 -1.202 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.343 -3.375 -2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.617 -2.343 -1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.700 -5.049 -0.711 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.232 -3.325 -0.593 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.051 -6.866 0.795 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.982 -5.146 0.914 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.391 -6.915 1.609 1.00 0.00 H new ATOM 118 N CYS A 10 -2.226 -3.253 -1.835 1.00 0.00 N ATOM 119 CA CYS A 10 -3.492 -4.036 -1.716 1.00 0.00 C ATOM 120 C CYS A 10 -3.229 -5.534 -1.899 1.00 0.00 C ATOM 121 O CYS A 10 -4.082 -6.360 -1.638 1.00 0.00 O ATOM 122 CB CYS A 10 -4.385 -3.513 -2.841 1.00 0.00 C ATOM 123 SG CYS A 10 -4.979 -1.855 -2.425 1.00 0.00 S ATOM 0 H CYS A 10 -1.932 -3.052 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.949 -3.919 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.828 -3.486 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.229 -4.186 -2.991 1.00 0.00 H new ATOM 128 N GLY A 11 -2.058 -5.886 -2.340 1.00 0.00 N ATOM 129 CA GLY A 11 -1.731 -7.330 -2.540 1.00 0.00 C ATOM 130 C GLY A 11 -1.870 -7.693 -4.020 1.00 0.00 C ATOM 131 O GLY A 11 -1.066 -8.478 -4.495 1.00 0.00 O ATOM 132 OXT GLY A 11 -2.779 -7.182 -4.653 1.00 0.00 O ATOM 0 H GLY A 11 -1.307 -5.237 -2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.715 -7.533 -2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.397 -7.950 -1.940 1.00 0.00 H new TER 136 GLY A 11