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= 0.0667 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.747 -2.305 3.924 1.00 0.00 N ATOM 2 CA ALA A 1 7.403 -0.884 3.633 1.00 0.00 C ATOM 3 C ALA A 1 5.911 -0.736 3.362 1.00 0.00 C ATOM 4 O ALA A 1 5.207 -1.696 3.118 1.00 0.00 O ATOM 5 CB ALA A 1 8.196 -0.523 2.376 1.00 0.00 C ATOM 0 H1 ALA A 1 7.935 -2.416 4.941 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.953 -2.918 3.650 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.594 -2.575 3.384 1.00 0.00 H new ATOM 0 HA ALA A 1 7.644 -0.235 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.992 0.512 2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.262 -0.643 2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.900 -1.180 1.558 1.00 0.00 H new ATOM 13 N CYS A 2 5.435 0.474 3.369 1.00 0.00 N ATOM 14 CA CYS A 2 4.003 0.719 3.087 1.00 0.00 C ATOM 15 C CYS A 2 3.903 1.753 1.986 1.00 0.00 C ATOM 16 O CYS A 2 3.895 2.948 2.218 1.00 0.00 O ATOM 17 CB CYS A 2 3.388 1.252 4.387 1.00 0.00 C ATOM 18 SG CYS A 2 1.742 1.985 4.074 1.00 0.00 S ATOM 0 H CYS A 2 5.985 1.311 3.561 1.00 0.00 H new ATOM 0 HA CYS A 2 3.482 -0.182 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.299 0.442 5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.047 2.001 4.826 1.00 0.00 H new ATOM 23 N ASP A 3 3.778 1.287 0.798 1.00 0.00 N ATOM 24 CA ASP A 3 3.614 2.200 -0.341 1.00 0.00 C ATOM 25 C ASP A 3 2.128 2.202 -0.602 1.00 0.00 C ATOM 26 O ASP A 3 1.430 3.150 -0.303 1.00 0.00 O ATOM 27 CB ASP A 3 4.407 1.562 -1.481 1.00 0.00 C ATOM 28 CG ASP A 3 4.525 2.551 -2.638 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.524 3.152 -2.985 1.00 0.00 O ATOM 30 OD2 ASP A 3 5.619 2.684 -3.161 1.00 0.00 O ATOM 0 H ASP A 3 3.782 0.295 0.560 1.00 0.00 H new ATOM 0 HA ASP A 3 3.963 3.223 -0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.399 1.275 -1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.912 0.651 -1.817 1.00 0.00 H new ATOM 35 N CYS A 4 1.629 1.111 -1.063 1.00 0.00 N ATOM 36 CA CYS A 4 0.182 0.983 -1.243 1.00 0.00 C ATOM 37 C CYS A 4 -0.195 -0.503 -1.171 1.00 0.00 C ATOM 38 O CYS A 4 -1.054 -0.966 -1.897 1.00 0.00 O ATOM 39 CB CYS A 4 -0.108 1.622 -2.588 1.00 0.00 C ATOM 40 SG CYS A 4 0.766 0.768 -3.915 1.00 0.00 S ATOM 0 H CYS A 4 2.173 0.289 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.411 1.477 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.180 1.599 -2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.190 2.670 -2.568 1.00 0.00 H new ATOM 45 N ARG A 5 0.476 -1.271 -0.323 1.00 0.00 N ATOM 46 CA ARG A 5 0.165 -2.738 -0.250 1.00 0.00 C ATOM 47 C ARG A 5 0.248 -3.328 1.167 1.00 0.00 C ATOM 48 O ARG A 5 -0.526 -4.196 1.521 1.00 0.00 O ATOM 49 CB ARG A 5 1.199 -3.413 -1.151 1.00 0.00 C ATOM 50 CG ARG A 5 0.788 -3.256 -2.615 1.00 0.00 C ATOM 51 CD ARG A 5 1.753 -2.300 -3.316 1.00 0.00 C ATOM 52 NE ARG A 5 2.990 -3.101 -3.534 1.00 0.00 N ATOM 53 CZ ARG A 5 4.067 -2.836 -2.847 1.00 0.00 C ATOM 54 NH1 ARG A 5 4.880 -1.897 -3.245 1.00 0.00 N ATOM 55 NH2 ARG A 5 4.331 -3.511 -1.761 1.00 0.00 N ATOM 0 H ARG A 5 1.210 -0.947 0.307 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.866 -2.905 -0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.181 -2.969 -0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.281 -4.470 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.795 -4.226 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.231 -2.873 -2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.341 -1.944 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.954 -1.421 -2.704 1.00 0.00 H new ATOM 0 HE ARG A 5 2.995 -3.856 -4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.674 -1.370 -4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.722 -1.690 -2.708 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.695 -4.245 -1.450 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.173 -3.304 -1.224 1.00 0.00 H new ATOM 69 N GLY A 6 1.172 -2.901 1.971 1.00 0.00 N ATOM 70 CA GLY A 6 1.284 -3.490 3.350 1.00 0.00 C ATOM 71 C GLY A 6 0.104 -3.010 4.190 1.00 0.00 C ATOM 72 O GLY A 6 -0.975 -3.569 4.131 1.00 0.00 O ATOM 0 H GLY A 6 1.855 -2.177 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.290 -4.579 3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.224 -3.189 3.813 1.00 0.00 H new ATOM 76 N ASP A 7 0.279 -1.956 4.938 1.00 0.00 N ATOM 77 CA ASP A 7 -0.860 -1.420 5.739 1.00 0.00 C ATOM 78 C ASP A 7 -1.487 -0.276 4.945 1.00 0.00 C ATOM 79 O ASP A 7 -2.063 0.645 5.488 1.00 0.00 O ATOM 80 CB ASP A 7 -0.258 -0.911 7.055 1.00 0.00 C ATOM 81 CG ASP A 7 0.810 0.140 6.760 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.951 -0.244 6.580 1.00 0.00 O ATOM 83 OD2 ASP A 7 0.466 1.309 6.718 1.00 0.00 O ATOM 0 H ASP A 7 1.156 -1.444 5.030 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.629 -2.165 5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.040 -0.483 7.682 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.178 -1.741 7.611 1.00 0.00 H new ATOM 88 N CYS A 8 -1.374 -0.348 3.645 1.00 0.00 N ATOM 89 CA CYS A 8 -1.940 0.697 2.765 1.00 0.00 C ATOM 90 C CYS A 8 -2.535 -0.007 1.549 1.00 0.00 C ATOM 91 O CYS A 8 -2.381 -1.202 1.398 1.00 0.00 O ATOM 92 CB CYS A 8 -0.760 1.604 2.357 1.00 0.00 C ATOM 93 SG CYS A 8 0.848 0.797 2.694 1.00 0.00 S ATOM 0 H CYS A 8 -0.902 -1.106 3.153 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.717 1.293 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.833 1.844 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.818 2.546 2.902 1.00 0.00 H new ATOM 98 N PHE A 9 -3.212 0.692 0.684 1.00 0.00 N ATOM 99 CA PHE A 9 -3.794 -0.003 -0.501 1.00 0.00 C ATOM 100 C PHE A 9 -3.639 0.826 -1.778 1.00 0.00 C ATOM 101 O PHE A 9 -4.026 1.978 -1.841 1.00 0.00 O ATOM 102 CB PHE A 9 -5.278 -0.229 -0.172 1.00 0.00 C ATOM 103 CG PHE A 9 -5.954 1.076 0.192 1.00 0.00 C ATOM 104 CD1 PHE A 9 -5.798 1.616 1.474 1.00 0.00 C ATOM 105 CD2 PHE A 9 -6.750 1.738 -0.752 1.00 0.00 C ATOM 106 CE1 PHE A 9 -6.435 2.817 1.811 1.00 0.00 C ATOM 107 CE2 PHE A 9 -7.389 2.937 -0.414 1.00 0.00 C ATOM 108 CZ PHE A 9 -7.231 3.477 0.868 1.00 0.00 C ATOM 0 H PHE A 9 -3.387 1.695 0.741 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.276 -0.943 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.781 -0.677 -1.029 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.368 -0.933 0.655 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.186 1.106 2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.871 1.323 -1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.312 3.234 2.800 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.004 3.445 -1.142 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.723 4.402 1.129 1.00 0.00 H new ATOM 118 N CYS A 10 -3.073 0.237 -2.799 1.00 0.00 N ATOM 119 CA CYS A 10 -2.890 0.971 -4.093 1.00 0.00 C ATOM 120 C CYS A 10 -4.230 1.110 -4.811 1.00 0.00 C ATOM 121 O CYS A 10 -4.370 1.869 -5.752 1.00 0.00 O ATOM 122 CB CYS A 10 -1.966 0.071 -4.926 1.00 0.00 C ATOM 123 SG CYS A 10 -0.500 0.982 -5.467 1.00 0.00 S ATOM 0 H CYS A 10 -2.728 -0.723 -2.795 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.485 1.972 -3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.665 -0.794 -4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.505 -0.308 -5.794 1.00 0.00 H new ATOM 128 N GLY A 11 -5.213 0.391 -4.368 1.00 0.00 N ATOM 129 CA GLY A 11 -6.553 0.477 -5.015 1.00 0.00 C ATOM 130 C GLY A 11 -6.516 -0.269 -6.349 1.00 0.00 C ATOM 131 O GLY A 11 -5.476 -0.823 -6.666 1.00 0.00 O ATOM 132 OXT GLY A 11 -7.528 -0.278 -7.029 1.00 0.00 O ATOM 0 H GLY A 11 -5.152 -0.257 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.313 0.045 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.826 1.520 -5.175 1.00 0.00 H new TER 136 GLY A 11