USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 hydrogens (7 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 NoAdj-H: A 11 HYP HD1 : A 11 HYP OD1 : A 11 HYP CG :(short bond) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 TYR C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.108 0.374 -0.457 1.00 60.30 N ATOM 2 CA GLY A 1 2.256 -0.051 -1.237 1.00 32.53 C ATOM 3 C GLY A 1 1.949 -1.249 -2.114 1.00 22.11 C ATOM 4 O GLY A 1 1.956 -2.388 -1.647 1.00 24.12 O ATOM 0 H1 GLY A 1 1.369 1.195 0.125 1.00 60.30 H new ATOM 0 H2 GLY A 1 0.331 0.636 -1.097 1.00 60.30 H new ATOM 0 H3 GLY A 1 0.800 -0.404 0.160 1.00 60.30 H new ATOM 0 HA2 GLY A 1 2.593 0.776 -1.862 1.00 32.53 H new ATOM 0 HA3 GLY A 1 3.077 -0.298 -0.564 1.00 32.53 H new ATOM 8 N VAL A 2 1.677 -0.992 -3.389 1.00 63.35 N ATOM 9 CA VAL A 2 1.366 -2.058 -4.334 1.00 60.14 C ATOM 10 C VAL A 2 2.054 -1.823 -5.674 1.00 40.14 C ATOM 11 O VAL A 2 1.908 -0.762 -6.282 1.00 0.20 O ATOM 12 CB VAL A 2 -0.152 -2.179 -4.564 1.00 32.35 C ATOM 13 CG1 VAL A 2 -0.728 -0.855 -5.042 1.00 24.02 C ATOM 14 CG2 VAL A 2 -0.454 -3.291 -5.557 1.00 44.14 C ATOM 0 H VAL A 2 1.666 -0.055 -3.792 1.00 63.35 H new ATOM 0 HA VAL A 2 1.735 -2.986 -3.897 1.00 60.14 H new ATOM 0 HB VAL A 2 -0.626 -2.432 -3.615 1.00 32.35 H new ATOM 0 HG11 VAL A 2 -1.801 -0.961 -5.199 1.00 24.02 H new ATOM 0 HG12 VAL A 2 -0.545 -0.086 -4.291 1.00 24.02 H new ATOM 0 HG13 VAL A 2 -0.251 -0.568 -5.979 1.00 24.02 H new ATOM 0 HG21 VAL A 2 -1.531 -3.362 -5.707 1.00 44.14 H new ATOM 0 HG22 VAL A 2 0.031 -3.071 -6.508 1.00 44.14 H new ATOM 0 HG23 VAL A 2 -0.079 -4.238 -5.168 1.00 44.14 H new ATOM 24 N CYS A 3 2.805 -2.820 -6.131 1.00 14.21 N ATOM 25 CA CYS A 3 3.516 -2.723 -7.400 1.00 22.04 C ATOM 26 C CYS A 3 2.880 -3.628 -8.451 1.00 12.13 C ATOM 27 O CYS A 3 3.050 -4.847 -8.422 1.00 30.24 O ATOM 28 CB CYS A 3 4.988 -3.097 -7.213 1.00 11.23 C ATOM 29 SG CYS A 3 5.966 -1.843 -6.323 1.00 62.45 S ATOM 0 H CYS A 3 2.937 -3.705 -5.641 1.00 14.21 H new ATOM 0 HA CYS A 3 3.451 -1.692 -7.747 1.00 22.04 H new ATOM 0 HB2 CYS A 3 5.046 -4.040 -6.670 1.00 11.23 H new ATOM 0 HB3 CYS A 3 5.437 -3.265 -8.192 1.00 11.23 H new ATOM 34 N CYS A 4 2.146 -3.023 -9.379 1.00 1.55 N ATOM 35 CA CYS A 4 1.483 -3.772 -10.439 1.00 45.33 C ATOM 36 C CYS A 4 2.394 -3.914 -11.655 1.00 64.22 C ATOM 37 O CYS A 4 2.674 -2.940 -12.353 1.00 15.14 O ATOM 38 CB CYS A 4 0.180 -3.080 -10.843 1.00 51.01 C ATOM 39 SG CYS A 4 -1.140 -3.194 -9.593 1.00 53.31 S ATOM 0 H CYS A 4 1.995 -2.015 -9.418 1.00 1.55 H new ATOM 0 HA CYS A 4 1.255 -4.768 -10.059 1.00 45.33 H new ATOM 0 HB2 CYS A 4 0.386 -2.029 -11.043 1.00 51.01 H new ATOM 0 HB3 CYS A 4 -0.178 -3.518 -11.775 1.00 51.01 H new ATOM 44 N GLY A 5 2.855 -5.137 -11.903 1.00 52.31 N ATOM 45 CA GLY A 5 3.729 -5.385 -13.035 1.00 31.04 C ATOM 46 C GLY A 5 3.607 -6.801 -13.562 1.00 22.15 C ATOM 47 O GLY A 5 3.282 -7.724 -12.814 1.00 51.41 O ATOM 0 H GLY A 5 2.639 -5.960 -11.340 1.00 52.31 H new ATOM 0 HA2 GLY A 5 3.493 -4.682 -13.834 1.00 31.04 H new ATOM 0 HA3 GLY A 5 4.762 -5.198 -12.741 1.00 31.04 H new ATOM 51 N VAL A 6 3.867 -6.975 -14.853 1.00 44.45 N ATOM 52 CA VAL A 6 3.785 -8.288 -15.480 1.00 73.43 C ATOM 53 C VAL A 6 2.370 -8.850 -15.394 1.00 62.41 C ATOM 54 O VAL A 6 2.177 -10.064 -15.324 1.00 55.01 O ATOM 55 CB VAL A 6 4.762 -9.284 -14.827 1.00 74.23 C ATOM 56 CG1 VAL A 6 4.937 -10.514 -15.705 1.00 74.10 C ATOM 57 CG2 VAL A 6 6.102 -8.616 -14.558 1.00 35.42 C ATOM 0 H VAL A 6 4.137 -6.222 -15.486 1.00 44.45 H new ATOM 0 HA VAL A 6 4.058 -8.157 -16.527 1.00 73.43 H new ATOM 0 HB VAL A 6 4.343 -9.605 -13.873 1.00 74.23 H new ATOM 0 HG11 VAL A 6 5.631 -11.206 -15.228 1.00 74.10 H new ATOM 0 HG12 VAL A 6 3.973 -11.003 -15.842 1.00 74.10 H new ATOM 0 HG13 VAL A 6 5.333 -10.215 -16.675 1.00 74.10 H new ATOM 0 HG21 VAL A 6 6.780 -9.334 -14.097 1.00 35.42 H new ATOM 0 HG22 VAL A 6 6.529 -8.266 -15.498 1.00 35.42 H new ATOM 0 HG23 VAL A 6 5.958 -7.769 -13.887 1.00 35.42 H new ATOM 67 N SER A 7 1.384 -7.959 -15.400 1.00 71.33 N ATOM 68 CA SER A 7 -0.014 -8.366 -15.320 1.00 12.14 C ATOM 69 C SER A 7 -0.337 -8.930 -13.939 1.00 51.41 C ATOM 70 O SER A 7 -1.240 -9.752 -13.788 1.00 34.35 O ATOM 71 CB SER A 7 -0.327 -9.409 -16.395 1.00 0.54 C ATOM 72 OG SER A 7 0.149 -8.992 -17.663 1.00 14.12 O ATOM 0 H SER A 7 1.527 -6.951 -15.459 1.00 71.33 H new ATOM 0 HA SER A 7 -0.633 -7.485 -15.488 1.00 12.14 H new ATOM 0 HB2 SER A 7 0.130 -10.361 -16.126 1.00 0.54 H new ATOM 0 HB3 SER A 7 -1.403 -9.575 -16.443 1.00 0.54 H new ATOM 0 HG SER A 7 -0.062 -9.676 -18.333 1.00 14.12 H new ATOM 78 N PHE A 8 0.408 -8.481 -12.935 1.00 1.34 N ATOM 79 CA PHE A 8 0.203 -8.940 -11.566 1.00 21.12 C ATOM 80 C PHE A 8 0.814 -7.962 -10.567 1.00 25.24 C ATOM 81 O PHE A 8 1.926 -7.469 -10.763 1.00 74.23 O ATOM 82 CB PHE A 8 0.814 -10.330 -11.375 1.00 74.10 C ATOM 83 CG PHE A 8 2.242 -10.299 -10.913 1.00 4.01 C ATOM 84 CD1 PHE A 8 2.547 -10.129 -9.572 1.00 1.30 C ATOM 85 CD2 PHE A 8 3.281 -10.441 -11.819 1.00 52.53 C ATOM 86 CE1 PHE A 8 3.861 -10.099 -9.144 1.00 50.04 C ATOM 87 CE2 PHE A 8 4.597 -10.412 -11.397 1.00 52.04 C ATOM 88 CZ PHE A 8 4.887 -10.242 -10.058 1.00 20.01 C ATOM 0 H PHE A 8 1.159 -7.800 -13.043 1.00 1.34 H new ATOM 0 HA PHE A 8 -0.870 -8.994 -11.384 1.00 21.12 H new ATOM 0 HB2 PHE A 8 0.218 -10.883 -10.650 1.00 74.10 H new ATOM 0 HB3 PHE A 8 0.757 -10.876 -12.317 1.00 74.10 H new ATOM 0 HD1 PHE A 8 1.749 -10.019 -8.853 1.00 1.30 H new ATOM 0 HD2 PHE A 8 3.060 -10.576 -12.867 1.00 52.53 H new ATOM 0 HE1 PHE A 8 4.085 -9.964 -8.096 1.00 50.04 H new ATOM 0 HE2 PHE A 8 5.397 -10.522 -12.114 1.00 52.04 H new ATOM 0 HZ PHE A 8 5.914 -10.221 -9.726 1.00 20.01 H new ATOM 98 N CYS A 9 0.081 -7.686 -9.494 1.00 15.30 N ATOM 99 CA CYS A 9 0.548 -6.766 -8.463 1.00 72.53 C ATOM 100 C CYS A 9 1.060 -7.530 -7.245 1.00 52.22 C ATOM 101 O CYS A 9 0.578 -8.619 -6.935 1.00 32.44 O ATOM 102 CB CYS A 9 -0.578 -5.818 -8.048 1.00 54.31 C ATOM 103 SG CYS A 9 -1.557 -5.170 -9.442 1.00 22.14 S ATOM 0 H CYS A 9 -0.840 -8.087 -9.315 1.00 15.30 H new ATOM 0 HA CYS A 9 1.371 -6.183 -8.877 1.00 72.53 H new ATOM 0 HB2 CYS A 9 -1.244 -6.341 -7.362 1.00 54.31 H new ATOM 0 HB3 CYS A 9 -0.149 -4.980 -7.499 1.00 54.31 H new ATOM 108 N TYR A 10 2.039 -6.950 -6.559 1.00 75.14 N ATOM 109 CA TYR A 10 2.618 -7.576 -5.377 1.00 12.13 C ATOM 110 C TYR A 10 2.841 -6.549 -4.271 1.00 13.22 C ATOM 111 O TYR A 10 3.049 -5.362 -4.523 1.00 52.11 O ATOM 112 CB TYR A 10 3.941 -8.256 -5.730 1.00 63.34 C ATOM 113 CG TYR A 10 4.896 -7.364 -6.491 1.00 63.50 C ATOM 114 CD1 TYR A 10 4.750 -7.164 -7.858 1.00 45.32 C ATOM 115 CD2 TYR A 10 5.945 -6.723 -5.843 1.00 71.51 C ATOM 116 CE1 TYR A 10 5.621 -6.350 -8.558 1.00 20.24 C ATOM 117 CE2 TYR A 10 6.819 -5.907 -6.534 1.00 63.20 C ATOM 118 CZ TYR A 10 6.653 -5.724 -7.891 1.00 44.10 C ATOM 119 OH TYR A 10 7.523 -4.913 -8.583 1.00 41.41 O ATOM 0 H TYR A 10 2.448 -6.048 -6.801 1.00 75.14 H new ATOM 0 HA TYR A 10 1.916 -8.327 -5.015 1.00 12.13 H new ATOM 0 HB2 TYR A 10 4.424 -8.592 -4.812 1.00 63.34 H new ATOM 0 HB3 TYR A 10 3.735 -9.146 -6.325 1.00 63.34 H new ATOM 0 HD1 TYR A 10 3.942 -7.653 -8.383 1.00 45.32 H new ATOM 0 HD2 TYR A 10 6.079 -6.865 -4.781 1.00 71.51 H new ATOM 0 HE1 TYR A 10 5.494 -6.205 -9.621 1.00 20.24 H new ATOM 0 HE2 TYR A 10 7.628 -5.415 -6.015 1.00 63.20 H new ATOM 0 HH TYR A 10 8.191 -4.548 -7.966 1.00 41.41 H new HETATM 129 N HYP A 11 2.797 -7.015 -3.014 1.00 70.40 N HETATM 130 CA HYP A 11 2.993 -6.155 -1.843 1.00 71.51 C HETATM 131 C HYP A 11 4.432 -5.668 -1.716 1.00 41.12 C HETATM 132 O HYP A 11 5.221 -6.223 -0.951 1.00 2.10 O HETATM 133 CB HYP A 11 2.632 -7.068 -0.668 1.00 71.14 C HETATM 134 CG HYP A 11 2.878 -8.448 -1.171 1.00 65.55 C HETATM 135 CD HYP A 11 2.553 -8.419 -2.639 1.00 45.53 C HETATM 136 OD1 HYP A 11 2.233 -9.146 -0.659 1.00 75.22 O HETATM 0 HD23 HYP A 11 1.520 -8.712 -2.828 1.00 45.53 H new HETATM 0 HD22 HYP A 11 3.187 -9.102 -3.205 1.00 45.53 H new HETATM 0 HG HYP A 11 3.907 -8.763 -0.998 1.00 65.55 H new HETATM 0 HB3 HYP A 11 3.246 -6.850 0.206 1.00 71.14 H new HETATM 0 HB2 HYP A 11 1.592 -6.935 -0.368 1.00 71.14 H new HETATM 0 HA HYP A 11 2.390 -5.249 -1.898 1.00 71.51 H new ATOM 144 N CYS A 12 4.768 -4.627 -2.471 1.00 11.24 N ATOM 145 CA CYS A 12 6.112 -4.064 -2.443 1.00 4.21 C ATOM 146 C CYS A 12 6.221 -2.967 -1.387 1.00 63.33 C ATOM 147 O CYS A 12 7.319 -2.525 -1.049 1.00 43.23 O ATOM 148 CB CYS A 12 6.481 -3.502 -3.817 1.00 60.15 C ATOM 149 SG CYS A 12 5.434 -2.113 -4.358 1.00 72.03 S ATOM 0 H CYS A 12 4.127 -4.156 -3.110 1.00 11.24 H new ATOM 0 HA CYS A 12 6.808 -4.863 -2.185 1.00 4.21 H new ATOM 0 HB2 CYS A 12 7.520 -3.173 -3.796 1.00 60.15 H new ATOM 0 HB3 CYS A 12 6.415 -4.302 -4.555 1.00 60.15 H new TER 154 CYS A 12