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 1.439 0.062 -0.196 1.00 41.23 N ATOM 2 CA GLY A 1 2.331 0.001 -1.339 1.00 62.43 C ATOM 3 C GLY A 1 2.069 -1.209 -2.215 1.00 5.05 C ATOM 4 O GLY A 1 2.287 -2.346 -1.796 1.00 33.12 O ATOM 0 H1 GLY A 1 1.658 0.906 0.371 1.00 41.23 H new ATOM 0 H2 GLY A 1 0.454 0.113 -0.526 1.00 41.23 H new ATOM 0 H3 GLY A 1 1.564 -0.789 0.388 1.00 41.23 H new ATOM 0 HA2 GLY A 1 2.217 0.908 -1.933 1.00 62.43 H new ATOM 0 HA3 GLY A 1 3.363 -0.024 -0.990 1.00 62.43 H new ATOM 8 N VAL A 2 1.600 -0.965 -3.434 1.00 13.22 N ATOM 9 CA VAL A 2 1.307 -2.043 -4.371 1.00 22.15 C ATOM 10 C VAL A 2 1.996 -1.810 -5.710 1.00 44.51 C ATOM 11 O VAL A 2 1.848 -0.750 -6.321 1.00 25.43 O ATOM 12 CB VAL A 2 -0.208 -2.188 -4.604 1.00 34.22 C ATOM 13 CG1 VAL A 2 -0.795 -0.887 -5.131 1.00 64.52 C ATOM 14 CG2 VAL A 2 -0.492 -3.337 -5.560 1.00 13.20 C ATOM 0 H VAL A 2 1.415 -0.030 -3.796 1.00 13.22 H new ATOM 0 HA VAL A 2 1.688 -2.962 -3.925 1.00 22.15 H new ATOM 0 HB VAL A 2 -0.685 -2.413 -3.650 1.00 34.22 H new ATOM 0 HG11 VAL A 2 -1.866 -1.009 -5.290 1.00 64.52 H new ATOM 0 HG12 VAL A 2 -0.624 -0.091 -4.407 1.00 64.52 H new ATOM 0 HG13 VAL A 2 -0.316 -0.628 -6.075 1.00 64.52 H new ATOM 0 HG21 VAL A 2 -1.568 -3.425 -5.713 1.00 13.20 H new ATOM 0 HG22 VAL A 2 -0.004 -3.145 -6.515 1.00 13.20 H new ATOM 0 HG23 VAL A 2 -0.108 -4.265 -5.137 1.00 13.20 H new ATOM 24 N CYS A 3 2.750 -2.806 -6.163 1.00 43.40 N ATOM 25 CA CYS A 3 3.463 -2.710 -7.431 1.00 24.20 C ATOM 26 C CYS A 3 2.838 -3.628 -8.477 1.00 54.24 C ATOM 27 O CYS A 3 3.019 -4.845 -8.440 1.00 63.12 O ATOM 28 CB CYS A 3 4.938 -3.069 -7.239 1.00 3.12 C ATOM 29 SG CYS A 3 5.903 -1.801 -6.355 1.00 51.15 S ATOM 0 H CYS A 3 2.883 -3.689 -5.670 1.00 43.40 H new ATOM 0 HA CYS A 3 3.389 -1.681 -7.784 1.00 24.20 H new ATOM 0 HB2 CYS A 3 5.004 -4.008 -6.690 1.00 3.12 H new ATOM 0 HB3 CYS A 3 5.390 -3.238 -8.216 1.00 3.12 H new ATOM 34 N CYS A 4 2.100 -3.035 -9.411 1.00 21.25 N ATOM 35 CA CYS A 4 1.447 -3.797 -10.468 1.00 33.33 C ATOM 36 C CYS A 4 2.361 -3.939 -11.681 1.00 43.10 C ATOM 37 O CYS A 4 2.633 -2.966 -12.384 1.00 34.50 O ATOM 38 CB CYS A 4 0.137 -3.121 -10.878 1.00 44.44 C ATOM 39 SG CYS A 4 -1.184 -3.238 -9.630 1.00 70.50 S ATOM 0 H CYS A 4 1.940 -2.029 -9.456 1.00 21.25 H new ATOM 0 HA CYS A 4 1.229 -4.793 -10.082 1.00 33.33 H new ATOM 0 HB2 CYS A 4 0.333 -2.069 -11.086 1.00 44.44 H new ATOM 0 HB3 CYS A 4 -0.215 -3.569 -11.807 1.00 44.44 H new ATOM 44 N GLY A 5 2.834 -5.159 -11.920 1.00 54.32 N ATOM 45 CA GLY A 5 3.712 -5.406 -13.048 1.00 42.15 C ATOM 46 C GLY A 5 3.605 -6.826 -13.567 1.00 32.33 C ATOM 47 O GLY A 5 3.287 -7.747 -12.814 1.00 73.20 O ATOM 0 H GLY A 5 2.624 -5.980 -11.352 1.00 54.32 H new ATOM 0 HA2 GLY A 5 3.471 -4.710 -13.851 1.00 42.15 H new ATOM 0 HA3 GLY A 5 4.742 -5.207 -12.753 1.00 42.15 H new ATOM 51 N VAL A 6 3.869 -7.005 -14.857 1.00 60.51 N ATOM 52 CA VAL A 6 3.800 -8.324 -15.476 1.00 11.13 C ATOM 53 C VAL A 6 2.391 -8.899 -15.389 1.00 14.44 C ATOM 54 O VAL A 6 2.208 -10.114 -15.311 1.00 42.52 O ATOM 55 CB VAL A 6 4.785 -9.306 -14.815 1.00 31.43 C ATOM 56 CG1 VAL A 6 4.973 -10.540 -15.684 1.00 44.04 C ATOM 57 CG2 VAL A 6 6.118 -8.624 -14.547 1.00 31.24 C ATOM 0 H VAL A 6 4.133 -6.253 -15.494 1.00 60.51 H new ATOM 0 HA VAL A 6 4.073 -8.197 -16.524 1.00 11.13 H new ATOM 0 HB VAL A 6 4.368 -9.624 -13.860 1.00 31.43 H new ATOM 0 HG11 VAL A 6 5.672 -11.222 -15.201 1.00 44.04 H new ATOM 0 HG12 VAL A 6 4.014 -11.039 -15.819 1.00 44.04 H new ATOM 0 HG13 VAL A 6 5.368 -10.244 -16.656 1.00 44.04 H new ATOM 0 HG21 VAL A 6 6.802 -9.333 -14.080 1.00 31.24 H new ATOM 0 HG22 VAL A 6 6.544 -8.275 -15.488 1.00 31.24 H new ATOM 0 HG23 VAL A 6 5.965 -7.775 -13.881 1.00 31.24 H new ATOM 67 N SER A 7 1.396 -8.017 -15.402 1.00 50.12 N ATOM 68 CA SER A 7 0.002 -8.436 -15.321 1.00 73.25 C ATOM 69 C SER A 7 -0.319 -8.994 -13.938 1.00 64.10 C ATOM 70 O SER A 7 -1.214 -9.824 -13.783 1.00 34.31 O ATOM 71 CB SER A 7 -0.299 -9.488 -16.390 1.00 73.54 C ATOM 72 OG SER A 7 0.175 -9.075 -17.660 1.00 72.44 O ATOM 0 H SER A 7 1.530 -7.008 -15.468 1.00 50.12 H new ATOM 0 HA SER A 7 -0.625 -7.561 -15.495 1.00 73.25 H new ATOM 0 HB2 SER A 7 0.167 -10.434 -16.115 1.00 73.54 H new ATOM 0 HB3 SER A 7 -1.374 -9.664 -16.439 1.00 73.54 H new ATOM 0 HG SER A 7 -0.028 -9.765 -18.325 1.00 72.44 H new ATOM 78 N PHE A 8 0.420 -8.532 -12.935 1.00 45.20 N ATOM 79 CA PHE A 8 0.217 -8.984 -11.564 1.00 22.43 C ATOM 80 C PHE A 8 0.817 -7.995 -10.570 1.00 3.44 C ATOM 81 O PHE A 8 1.924 -7.492 -10.767 1.00 61.34 O ATOM 82 CB PHE A 8 0.840 -10.367 -11.363 1.00 23.40 C ATOM 83 CG PHE A 8 2.268 -10.320 -10.898 1.00 51.15 C ATOM 84 CD1 PHE A 8 2.568 -10.138 -9.558 1.00 64.21 C ATOM 85 CD2 PHE A 8 3.309 -10.457 -11.802 1.00 23.41 C ATOM 86 CE1 PHE A 8 3.881 -10.093 -9.128 1.00 61.33 C ATOM 87 CE2 PHE A 8 4.624 -10.414 -11.378 1.00 1.21 C ATOM 88 CZ PHE A 8 4.910 -10.233 -10.039 1.00 2.50 C ATOM 0 H PHE A 8 1.165 -7.844 -13.046 1.00 45.20 H new ATOM 0 HA PHE A 8 -0.856 -9.046 -11.384 1.00 22.43 H new ATOM 0 HB2 PHE A 8 0.247 -10.921 -10.635 1.00 23.40 H new ATOM 0 HB3 PHE A 8 0.790 -10.919 -12.302 1.00 23.40 H new ATOM 0 HD1 PHE A 8 1.767 -10.030 -8.841 1.00 64.21 H new ATOM 0 HD2 PHE A 8 3.091 -10.599 -12.850 1.00 23.41 H new ATOM 0 HE1 PHE A 8 4.102 -9.949 -8.081 1.00 61.33 H new ATOM 0 HE2 PHE A 8 5.426 -10.522 -12.093 1.00 1.21 H new ATOM 0 HZ PHE A 8 5.936 -10.201 -9.705 1.00 2.50 H new ATOM 98 N CYS A 9 0.079 -7.718 -9.500 1.00 72.11 N ATOM 99 CA CYS A 9 0.535 -6.788 -8.475 1.00 24.15 C ATOM 100 C CYS A 9 1.052 -7.539 -7.251 1.00 3.24 C ATOM 101 O CYS A 9 0.580 -8.631 -6.934 1.00 41.10 O ATOM 102 CB CYS A 9 -0.600 -5.847 -8.067 1.00 74.44 C ATOM 103 SG CYS A 9 -1.582 -5.218 -9.467 1.00 12.22 S ATOM 0 H CYS A 9 -0.839 -8.125 -9.321 1.00 72.11 H new ATOM 0 HA CYS A 9 1.353 -6.200 -8.892 1.00 24.15 H new ATOM 0 HB2 CYS A 9 -1.263 -6.371 -7.378 1.00 74.44 H new ATOM 0 HB3 CYS A 9 -0.179 -5.001 -7.523 1.00 74.44 H new ATOM 108 N TYR A 10 2.024 -6.945 -6.567 1.00 21.43 N ATOM 109 CA TYR A 10 2.607 -7.558 -5.379 1.00 30.21 C ATOM 110 C TYR A 10 2.818 -6.522 -4.279 1.00 61.12 C ATOM 111 O TYR A 10 3.016 -5.335 -4.539 1.00 13.13 O ATOM 112 CB TYR A 10 3.937 -8.228 -5.726 1.00 25.41 C ATOM 113 CG TYR A 10 4.886 -7.332 -6.490 1.00 74.42 C ATOM 114 CD1 TYR A 10 4.741 -7.142 -7.859 1.00 13.30 C ATOM 115 CD2 TYR A 10 5.927 -6.677 -5.844 1.00 72.43 C ATOM 116 CE1 TYR A 10 5.605 -6.325 -8.562 1.00 10.52 C ATOM 117 CE2 TYR A 10 6.795 -5.857 -6.539 1.00 32.33 C ATOM 118 CZ TYR A 10 6.630 -5.684 -7.897 1.00 70.21 C ATOM 119 OH TYR A 10 7.493 -4.869 -8.593 1.00 25.23 O ATOM 0 H TYR A 10 2.425 -6.040 -6.815 1.00 21.43 H new ATOM 0 HA TYR A 10 1.912 -8.313 -5.013 1.00 30.21 H new ATOM 0 HB2 TYR A 10 4.421 -8.554 -4.805 1.00 25.41 H new ATOM 0 HB3 TYR A 10 3.740 -9.122 -6.317 1.00 25.41 H new ATOM 0 HD1 TYR A 10 3.939 -7.642 -8.382 1.00 13.30 H new ATOM 0 HD2 TYR A 10 6.060 -6.811 -4.781 1.00 72.43 H new ATOM 0 HE1 TYR A 10 5.479 -6.189 -9.626 1.00 10.52 H new ATOM 0 HE2 TYR A 10 7.599 -5.354 -6.021 1.00 32.33 H new ATOM 0 HH TYR A 10 8.156 -4.493 -7.977 1.00 25.23 H new HETATM 129 N HYP A 11 2.776 -6.981 -3.020 1.00 23.04 N HETATM 130 CA HYP A 11 2.962 -6.112 -1.854 1.00 11.12 C HETATM 131 C HYP A 11 4.396 -5.610 -1.727 1.00 63.13 C HETATM 132 O HYP A 11 5.189 -6.153 -0.957 1.00 62.03 O HETATM 133 CB HYP A 11 2.607 -7.020 -0.674 1.00 22.30 C HETATM 134 CG HYP A 11 2.868 -8.402 -1.168 1.00 14.53 C HETATM 135 CD HYP A 11 2.545 -8.384 -2.636 1.00 42.13 C HETATM 136 OD1 HYP A 11 2.227 -9.102 -0.652 1.00 42.03 O HETATM 0 HD23 HYP A 11 1.515 -8.688 -2.824 1.00 42.13 H new HETATM 0 HD22 HYP A 11 3.186 -9.065 -3.197 1.00 42.13 H new HETATM 0 HG HYP A 11 3.899 -8.707 -0.992 1.00 14.53 H new HETATM 0 HB3 HYP A 11 3.217 -6.790 0.200 1.00 22.30 H new HETATM 0 HB2 HYP A 11 1.565 -6.895 -0.378 1.00 22.30 H new HETATM 0 HA HYP A 11 2.351 -5.212 -1.916 1.00 11.12 H new ATOM 144 N CYS A 12 4.724 -4.571 -2.487 1.00 52.54 N ATOM 145 CA CYS A 12 6.063 -3.995 -2.461 1.00 11.22 C ATOM 146 C CYS A 12 6.160 -2.891 -1.412 1.00 14.23 C ATOM 147 O CYS A 12 7.076 -2.070 -1.444 1.00 2.43 O ATOM 148 CB CYS A 12 6.429 -3.438 -3.838 1.00 72.11 C ATOM 149 SG CYS A 12 5.369 -2.063 -4.390 1.00 10.02 S ATOM 0 H CYS A 12 4.080 -4.110 -3.130 1.00 52.54 H new ATOM 0 HA CYS A 12 6.766 -4.786 -2.198 1.00 11.22 H new ATOM 0 HB2 CYS A 12 7.465 -3.099 -3.817 1.00 72.11 H new ATOM 0 HB3 CYS A 12 6.372 -4.243 -4.571 1.00 72.11 H new TER 154 CYS A 12