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+ 133:sc= 0.0991 (180deg=-0.0635) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.840 -0.428 -0.898 1.00 0.00 N ATOM 2 CA ALA A 1 5.557 0.857 -0.195 1.00 0.00 C ATOM 3 C ALA A 1 4.249 0.751 0.594 1.00 0.00 C ATOM 4 O ALA A 1 3.546 -0.230 0.512 1.00 0.00 O ATOM 5 CB ALA A 1 5.430 1.896 -1.310 1.00 0.00 C ATOM 0 H1 ALA A 1 6.104 -0.233 -1.885 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.623 -0.920 -0.421 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.991 -1.029 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 1 6.337 1.119 0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.221 2.873 -0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.362 1.942 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.616 1.615 -1.978 1.00 0.00 H new ATOM 13 N CYS A 2 3.924 1.756 1.357 1.00 0.00 N ATOM 14 CA CYS A 2 2.664 1.733 2.148 1.00 0.00 C ATOM 15 C CYS A 2 2.062 3.132 2.133 1.00 0.00 C ATOM 16 O CYS A 2 2.269 3.916 3.039 1.00 0.00 O ATOM 17 CB CYS A 2 3.077 1.327 3.563 1.00 0.00 C ATOM 18 SG CYS A 2 2.981 -0.475 3.725 1.00 0.00 S ATOM 0 H CYS A 2 4.484 2.601 1.467 1.00 0.00 H new ATOM 0 HA CYS A 2 1.919 1.043 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.091 1.668 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.425 1.804 4.295 1.00 0.00 H new ATOM 23 N ASP A 3 1.342 3.464 1.101 1.00 0.00 N ATOM 24 CA ASP A 3 0.761 4.839 1.031 1.00 0.00 C ATOM 25 C ASP A 3 -0.741 4.795 0.811 1.00 0.00 C ATOM 26 O ASP A 3 -1.507 5.278 1.620 1.00 0.00 O ATOM 27 CB ASP A 3 1.464 5.507 -0.152 1.00 0.00 C ATOM 28 CG ASP A 3 2.911 5.827 0.229 1.00 0.00 C ATOM 29 OD1 ASP A 3 3.708 4.904 0.281 1.00 0.00 O ATOM 30 OD2 ASP A 3 3.199 6.989 0.462 1.00 0.00 O ATOM 0 H ASP A 3 1.130 2.855 0.311 1.00 0.00 H new ATOM 0 HA ASP A 3 0.911 5.386 1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.442 4.849 -1.020 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.940 6.421 -0.432 1.00 0.00 H new ATOM 35 N CYS A 4 -1.162 4.225 -0.271 1.00 0.00 N ATOM 36 CA CYS A 4 -2.626 4.139 -0.550 1.00 0.00 C ATOM 37 C CYS A 4 -3.322 3.457 0.639 1.00 0.00 C ATOM 38 O CYS A 4 -3.435 4.029 1.705 1.00 0.00 O ATOM 39 CB CYS A 4 -2.746 3.296 -1.825 1.00 0.00 C ATOM 40 SG CYS A 4 -1.831 4.080 -3.175 1.00 0.00 S ATOM 0 H CYS A 4 -0.560 3.811 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.094 5.114 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.358 2.293 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.795 3.187 -2.101 1.00 0.00 H new ATOM 45 N ARG A 5 -3.768 2.239 0.488 1.00 0.00 N ATOM 46 CA ARG A 5 -4.415 1.548 1.635 1.00 0.00 C ATOM 47 C ARG A 5 -4.252 0.043 1.470 1.00 0.00 C ATOM 48 O ARG A 5 -3.417 -0.583 2.092 1.00 0.00 O ATOM 49 CB ARG A 5 -5.891 1.957 1.583 1.00 0.00 C ATOM 50 CG ARG A 5 -6.167 3.029 2.642 1.00 0.00 C ATOM 51 CD ARG A 5 -6.785 2.377 3.881 1.00 0.00 C ATOM 52 NE ARG A 5 -8.180 2.045 3.481 1.00 0.00 N ATOM 53 CZ ARG A 5 -9.149 2.876 3.748 1.00 0.00 C ATOM 54 NH1 ARG A 5 -9.609 2.973 4.966 1.00 0.00 N ATOM 55 NH2 ARG A 5 -9.654 3.616 2.798 1.00 0.00 N ATOM 0 H ARG A 5 -3.712 1.697 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.973 1.818 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.138 2.339 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.526 1.088 1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.241 3.538 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.842 3.785 2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.234 1.483 4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.769 3.055 4.734 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.378 1.168 2.999 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.210 2.399 5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.367 3.623 5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.291 3.544 1.848 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.412 4.266 3.006 1.00 0.00 H new ATOM 69 N GLY A 6 -5.037 -0.523 0.609 1.00 0.00 N ATOM 70 CA GLY A 6 -4.953 -1.985 0.336 1.00 0.00 C ATOM 71 C GLY A 6 -4.503 -2.183 -1.112 1.00 0.00 C ATOM 72 O GLY A 6 -4.724 -3.221 -1.702 1.00 0.00 O ATOM 0 H GLY A 6 -5.749 -0.029 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.248 -2.458 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.922 -2.457 0.500 1.00 0.00 H new ATOM 76 N ASP A 7 -3.869 -1.189 -1.691 1.00 0.00 N ATOM 77 CA ASP A 7 -3.406 -1.319 -3.105 1.00 0.00 C ATOM 78 C ASP A 7 -1.911 -1.031 -3.194 1.00 0.00 C ATOM 79 O ASP A 7 -1.162 -1.772 -3.801 1.00 0.00 O ATOM 80 CB ASP A 7 -4.212 -0.283 -3.891 1.00 0.00 C ATOM 81 CG ASP A 7 -5.523 -0.914 -4.360 1.00 0.00 C ATOM 82 OD1 ASP A 7 -6.155 -1.582 -3.558 1.00 0.00 O ATOM 83 OD2 ASP A 7 -5.872 -0.721 -5.513 1.00 0.00 O ATOM 0 H ASP A 7 -3.654 -0.297 -1.245 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.557 -2.324 -3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.416 0.586 -3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.637 0.068 -4.748 1.00 0.00 H new ATOM 88 N CYS A 8 -1.465 0.015 -2.562 1.00 0.00 N ATOM 89 CA CYS A 8 -0.009 0.316 -2.575 1.00 0.00 C ATOM 90 C CYS A 8 0.625 -0.336 -1.345 1.00 0.00 C ATOM 91 O CYS A 8 1.640 0.101 -0.847 1.00 0.00 O ATOM 92 CB CYS A 8 0.097 1.840 -2.504 1.00 0.00 C ATOM 93 SG CYS A 8 -0.716 2.580 -3.946 1.00 0.00 S ATOM 0 H CYS A 8 -2.043 0.673 -2.039 1.00 0.00 H new ATOM 0 HA CYS A 8 0.502 -0.063 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.367 2.204 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.144 2.140 -2.472 1.00 0.00 H new ATOM 98 N PHE A 9 -0.006 -1.367 -0.840 1.00 0.00 N ATOM 99 CA PHE A 9 0.495 -2.070 0.374 1.00 0.00 C ATOM 100 C PHE A 9 1.997 -2.362 0.279 1.00 0.00 C ATOM 101 O PHE A 9 2.628 -2.114 -0.730 1.00 0.00 O ATOM 102 CB PHE A 9 -0.317 -3.372 0.469 1.00 0.00 C ATOM 103 CG PHE A 9 -0.137 -4.218 -0.774 1.00 0.00 C ATOM 104 CD1 PHE A 9 -0.918 -3.973 -1.911 1.00 0.00 C ATOM 105 CD2 PHE A 9 0.796 -5.261 -0.781 1.00 0.00 C ATOM 106 CE1 PHE A 9 -0.760 -4.766 -3.054 1.00 0.00 C ATOM 107 CE2 PHE A 9 0.951 -6.055 -1.925 1.00 0.00 C ATOM 108 CZ PHE A 9 0.174 -5.806 -3.060 1.00 0.00 C ATOM 0 H PHE A 9 -0.865 -1.756 -1.229 1.00 0.00 H new ATOM 0 HA PHE A 9 0.369 -1.453 1.264 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.002 -3.937 1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.373 -3.137 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.642 -3.172 -1.906 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.397 -5.454 0.096 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.360 -4.574 -3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.671 -6.860 -1.930 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.295 -6.417 -3.942 1.00 0.00 H new ATOM 118 N CYS A 10 2.575 -2.876 1.334 1.00 0.00 N ATOM 119 CA CYS A 10 4.037 -3.169 1.326 1.00 0.00 C ATOM 120 C CYS A 10 4.286 -4.627 0.943 1.00 0.00 C ATOM 121 O CYS A 10 5.015 -5.340 1.604 1.00 0.00 O ATOM 122 CB CYS A 10 4.500 -2.912 2.762 1.00 0.00 C ATOM 123 SG CYS A 10 4.754 -1.138 3.018 1.00 0.00 S ATOM 0 H CYS A 10 2.094 -3.106 2.204 1.00 0.00 H new ATOM 0 HA CYS A 10 4.574 -2.554 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.757 -3.287 3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.426 -3.453 2.957 1.00 0.00 H new ATOM 128 N GLY A 11 3.680 -5.072 -0.120 1.00 0.00 N ATOM 129 CA GLY A 11 3.874 -6.485 -0.557 1.00 0.00 C ATOM 130 C GLY A 11 3.000 -7.408 0.295 1.00 0.00 C ATOM 131 O GLY A 11 2.311 -8.236 -0.279 1.00 0.00 O ATOM 132 OXT GLY A 11 3.035 -7.271 1.507 1.00 0.00 O ATOM 0 H GLY A 11 3.057 -4.519 -0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.613 -6.590 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.922 -6.767 -0.458 1.00 0.00 H new TER 136 GLY A 11