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+ 134:sc= 0.102 (180deg=-0.264) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.969 -1.866 2.137 1.00 0.00 N ATOM 2 CA ALA A 1 -5.104 -0.403 1.877 1.00 0.00 C ATOM 3 C ALA A 1 -4.141 0.020 0.766 1.00 0.00 C ATOM 4 O ALA A 1 -3.399 -0.779 0.245 1.00 0.00 O ATOM 5 CB ALA A 1 -4.732 0.273 3.197 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.918 -2.033 3.162 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.793 -2.366 1.745 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.102 -2.220 1.685 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.108 -0.130 1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.807 1.355 3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.413 -0.060 3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.710 0.006 3.467 1.00 0.00 H new ATOM 13 N CYS A 2 -4.150 1.271 0.404 1.00 0.00 N ATOM 14 CA CYS A 2 -3.235 1.758 -0.664 1.00 0.00 C ATOM 15 C CYS A 2 -2.732 3.143 -0.275 1.00 0.00 C ATOM 16 O CYS A 2 -3.281 4.148 -0.684 1.00 0.00 O ATOM 17 CB CYS A 2 -4.090 1.820 -1.930 1.00 0.00 C ATOM 18 SG CYS A 2 -3.971 0.245 -2.816 1.00 0.00 S ATOM 0 H CYS A 2 -4.758 1.984 0.806 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.366 1.117 -0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.128 2.026 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.753 2.636 -2.570 1.00 0.00 H new ATOM 23 N ASP A 3 -1.715 3.208 0.533 1.00 0.00 N ATOM 24 CA ASP A 3 -1.210 4.547 0.967 1.00 0.00 C ATOM 25 C ASP A 3 0.285 4.674 0.734 1.00 0.00 C ATOM 26 O ASP A 3 0.731 5.510 -0.026 1.00 0.00 O ATOM 27 CB ASP A 3 -1.535 4.628 2.459 1.00 0.00 C ATOM 28 CG ASP A 3 -3.053 4.587 2.651 1.00 0.00 C ATOM 29 OD1 ASP A 3 -3.716 5.493 2.172 1.00 0.00 O ATOM 30 OD2 ASP A 3 -3.527 3.651 3.273 1.00 0.00 O ATOM 0 H ASP A 3 -1.213 2.405 0.911 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.673 5.355 0.400 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.068 3.799 2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.128 5.547 2.882 1.00 0.00 H new ATOM 35 N CYS A 4 1.054 3.858 1.379 1.00 0.00 N ATOM 36 CA CYS A 4 2.533 3.920 1.192 1.00 0.00 C ATOM 37 C CYS A 4 2.849 3.795 -0.306 1.00 0.00 C ATOM 38 O CYS A 4 2.564 4.688 -1.080 1.00 0.00 O ATOM 39 CB CYS A 4 3.093 2.732 1.983 1.00 0.00 C ATOM 40 SG CYS A 4 2.599 2.853 3.720 1.00 0.00 S ATOM 0 H CYS A 4 0.729 3.145 2.032 1.00 0.00 H new ATOM 0 HA CYS A 4 2.971 4.856 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.728 1.797 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.180 2.714 1.906 1.00 0.00 H new ATOM 45 N ARG A 5 3.410 2.698 -0.734 1.00 0.00 N ATOM 46 CA ARG A 5 3.697 2.545 -2.183 1.00 0.00 C ATOM 47 C ARG A 5 3.710 1.065 -2.537 1.00 0.00 C ATOM 48 O ARG A 5 2.761 0.525 -3.072 1.00 0.00 O ATOM 49 CB ARG A 5 5.072 3.183 -2.395 1.00 0.00 C ATOM 50 CG ARG A 5 4.901 4.601 -2.944 1.00 0.00 C ATOM 51 CD ARG A 5 6.251 5.129 -3.438 1.00 0.00 C ATOM 52 NE ARG A 5 6.665 6.140 -2.426 1.00 0.00 N ATOM 53 CZ ARG A 5 6.557 7.413 -2.694 1.00 0.00 C ATOM 54 NH1 ARG A 5 7.493 8.020 -3.370 1.00 0.00 N ATOM 55 NH2 ARG A 5 5.512 8.080 -2.285 1.00 0.00 N ATOM 0 H ARG A 5 3.679 1.908 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 5 2.948 3.020 -2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.620 3.210 -1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.660 2.582 -3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.179 4.601 -3.760 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.505 5.256 -2.168 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.984 4.326 -3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.161 5.576 -4.428 1.00 0.00 H new ATOM 0 HE ARG A 5 7.033 5.838 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.310 7.500 -3.690 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.408 9.015 -3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.780 7.606 -1.756 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.428 9.075 -2.494 1.00 0.00 H new ATOM 69 N GLY A 6 4.781 0.413 -2.215 1.00 0.00 N ATOM 70 CA GLY A 6 4.901 -1.047 -2.486 1.00 0.00 C ATOM 71 C GLY A 6 4.918 -1.789 -1.150 1.00 0.00 C ATOM 72 O GLY A 6 5.406 -2.897 -1.054 1.00 0.00 O ATOM 0 H GLY A 6 5.596 0.832 -1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.066 -1.388 -3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.813 -1.255 -3.046 1.00 0.00 H new ATOM 76 N ASP A 7 4.385 -1.186 -0.113 1.00 0.00 N ATOM 77 CA ASP A 7 4.372 -1.863 1.220 1.00 0.00 C ATOM 78 C ASP A 7 2.957 -1.864 1.794 1.00 0.00 C ATOM 79 O ASP A 7 2.468 -2.876 2.259 1.00 0.00 O ATOM 80 CB ASP A 7 5.320 -1.046 2.100 1.00 0.00 C ATOM 81 CG ASP A 7 6.728 -1.081 1.501 1.00 0.00 C ATOM 82 OD1 ASP A 7 7.162 -2.157 1.122 1.00 0.00 O ATOM 83 OD2 ASP A 7 7.348 -0.033 1.432 1.00 0.00 O ATOM 0 H ASP A 7 3.961 -0.259 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 7 4.687 -2.905 1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.969 -0.016 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.333 -1.450 3.112 1.00 0.00 H new ATOM 88 N CYS A 8 2.281 -0.752 1.735 1.00 0.00 N ATOM 89 CA CYS A 8 0.883 -0.710 2.243 1.00 0.00 C ATOM 90 C CYS A 8 -0.067 -1.010 1.081 1.00 0.00 C ATOM 91 O CYS A 8 -1.207 -0.597 1.069 1.00 0.00 O ATOM 92 CB CYS A 8 0.681 0.713 2.760 1.00 0.00 C ATOM 93 SG CYS A 8 1.822 1.034 4.131 1.00 0.00 S ATOM 0 H CYS A 8 2.635 0.127 1.358 1.00 0.00 H new ATOM 0 HA CYS A 8 0.690 -1.440 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.852 1.430 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.348 0.847 3.092 1.00 0.00 H new ATOM 98 N PHE A 9 0.429 -1.714 0.094 1.00 0.00 N ATOM 99 CA PHE A 9 -0.381 -2.060 -1.111 1.00 0.00 C ATOM 100 C PHE A 9 -1.771 -2.584 -0.727 1.00 0.00 C ATOM 101 O PHE A 9 -2.068 -2.796 0.432 1.00 0.00 O ATOM 102 CB PHE A 9 0.420 -3.149 -1.837 1.00 0.00 C ATOM 103 CG PHE A 9 0.669 -4.325 -0.917 1.00 0.00 C ATOM 104 CD1 PHE A 9 1.816 -4.360 -0.115 1.00 0.00 C ATOM 105 CD2 PHE A 9 -0.240 -5.386 -0.878 1.00 0.00 C ATOM 106 CE1 PHE A 9 2.051 -5.454 0.725 1.00 0.00 C ATOM 107 CE2 PHE A 9 -0.006 -6.480 -0.037 1.00 0.00 C ATOM 108 CZ PHE A 9 1.140 -6.514 0.764 1.00 0.00 C ATOM 0 H PHE A 9 1.384 -2.071 0.075 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.551 -1.183 -1.736 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.124 -3.480 -2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.370 -2.741 -2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.520 -3.542 -0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.124 -5.362 -1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.936 -5.480 1.343 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.710 -7.298 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.321 -7.359 1.412 1.00 0.00 H new ATOM 118 N CYS A 10 -2.629 -2.782 -1.699 1.00 0.00 N ATOM 119 CA CYS A 10 -4.009 -3.276 -1.401 1.00 0.00 C ATOM 120 C CYS A 10 -4.090 -4.796 -1.531 1.00 0.00 C ATOM 121 O CYS A 10 -4.940 -5.439 -0.945 1.00 0.00 O ATOM 122 CB CYS A 10 -4.903 -2.611 -2.451 1.00 0.00 C ATOM 123 SG CYS A 10 -5.342 -0.937 -1.921 1.00 0.00 S ATOM 0 H CYS A 10 -2.432 -2.622 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.309 -3.034 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.386 -2.574 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.806 -3.203 -2.599 1.00 0.00 H new ATOM 128 N GLY A 11 -3.215 -5.366 -2.296 1.00 0.00 N ATOM 129 CA GLY A 11 -3.220 -6.848 -2.484 1.00 0.00 C ATOM 130 C GLY A 11 -3.526 -7.172 -3.946 1.00 0.00 C ATOM 131 O GLY A 11 -4.058 -8.241 -4.196 1.00 0.00 O ATOM 132 OXT GLY A 11 -3.222 -6.347 -4.791 1.00 0.00 O ATOM 0 H GLY A 11 -2.485 -4.870 -2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.253 -7.265 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.966 -7.306 -1.834 1.00 0.00 H new TER 136 GLY A 11