USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 65 hydrogens (21 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 4 DTR HN2 : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.377 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.919 -3.739 2.898 1.00 1.41 N HETATM 2 CA DPN A 1 -4.615 -4.277 2.472 1.00 0.29 C HETATM 3 C DPN A 1 -3.700 -3.078 2.261 1.00 0.30 C HETATM 4 O DPN A 1 -3.785 -2.156 3.065 1.00 0.83 O HETATM 5 CB DPN A 1 -4.071 -5.240 3.538 1.00 1.70 C HETATM 6 CG DPN A 1 -3.464 -6.505 2.971 1.00 2.03 C HETATM 7 CD1 DPN A 1 -2.075 -6.597 2.756 1.00 2.86 C HETATM 8 CD2 DPN A 1 -4.290 -7.609 2.684 1.00 3.63 C HETATM 9 CE1 DPN A 1 -1.518 -7.790 2.263 1.00 3.95 C HETATM 10 CE2 DPN A 1 -3.731 -8.801 2.190 1.00 4.85 C HETATM 11 CZ DPN A 1 -2.345 -8.891 1.981 1.00 4.69 C HETATM 0 HZ DPN A 1 -1.910 -9.815 1.600 1.00 4.69 H new HETATM 0 HE2 DPN A 1 -4.373 -9.654 1.970 1.00 4.85 H new HETATM 0 HE1 DPN A 1 -0.443 -7.861 2.099 1.00 3.95 H new HETATM 0 HD2 DPN A 1 -5.366 -7.539 2.845 1.00 3.63 H new HETATM 0 HD1 DPN A 1 -1.432 -5.744 2.972 1.00 2.86 H new HETATM 0 HB3 DPN A 1 -3.317 -4.722 4.131 1.00 1.70 H new HETATM 0 HB2 DPN A 1 -4.880 -5.510 4.216 1.00 1.70 H new HETATM 0 HA DPN A 1 -4.692 -4.851 1.549 1.00 0.29 H new HETATM 0 H2 DPN A 1 -6.692 -4.374 3.097 1.00 1.41 H new HETATM 0 H DPN A 1 -6.049 -2.732 2.993 1.00 1.41 H new ATOM 23 N CYS A 2 -2.920 -3.011 1.175 1.00 0.32 N ATOM 24 CA CYS A 2 -2.119 -1.835 0.872 1.00 0.28 C ATOM 25 C CYS A 2 -2.311 -1.518 -0.606 1.00 0.24 C ATOM 26 O CYS A 2 -1.547 -1.972 -1.451 1.00 0.25 O ATOM 27 CB CYS A 2 -0.653 -2.083 1.244 1.00 0.36 C ATOM 28 SG CYS A 2 -0.373 -2.163 3.035 1.00 0.56 S ATOM 0 H CYS A 2 -2.832 -3.765 0.493 1.00 0.32 H new ATOM 0 HA CYS A 2 -2.436 -0.973 1.459 1.00 0.28 H new ATOM 0 HB2 CYS A 2 -0.323 -3.017 0.789 1.00 0.36 H new ATOM 0 HB3 CYS A 2 -0.038 -1.288 0.822 1.00 0.36 H new ATOM 33 N TYR A 3 -3.378 -0.783 -0.925 1.00 0.26 N ATOM 34 CA TYR A 3 -3.761 -0.493 -2.298 1.00 0.27 C ATOM 35 C TYR A 3 -3.040 0.774 -2.759 1.00 0.25 C ATOM 36 O TYR A 3 -3.635 1.840 -2.901 1.00 0.39 O ATOM 37 CB TYR A 3 -5.288 -0.377 -2.367 1.00 0.40 C ATOM 38 CG TYR A 3 -5.863 -0.322 -3.769 1.00 0.49 C ATOM 39 CD1 TYR A 3 -5.697 -1.417 -4.639 1.00 1.76 C ATOM 40 CD2 TYR A 3 -6.605 0.798 -4.186 1.00 1.64 C ATOM 41 CE1 TYR A 3 -6.281 -1.402 -5.918 1.00 1.83 C ATOM 42 CE2 TYR A 3 -7.197 0.818 -5.461 1.00 1.74 C ATOM 43 CZ TYR A 3 -7.044 -0.284 -6.330 1.00 0.88 C ATOM 44 OH TYR A 3 -7.642 -0.262 -7.555 1.00 1.10 O ATOM 0 H TYR A 3 -4.001 -0.372 -0.230 1.00 0.26 H new ATOM 0 HA TYR A 3 -3.464 -1.293 -2.976 1.00 0.27 H new ATOM 0 HB2 TYR A 3 -5.726 -1.227 -1.844 1.00 0.40 H new ATOM 0 HB3 TYR A 3 -5.594 0.520 -1.829 1.00 0.40 H new ATOM 0 HD1 TYR A 3 -5.118 -2.272 -4.322 1.00 1.76 H new ATOM 0 HD2 TYR A 3 -6.720 1.644 -3.525 1.00 1.64 H new ATOM 0 HE1 TYR A 3 -6.148 -2.242 -6.584 1.00 1.83 H new ATOM 0 HE2 TYR A 3 -7.770 1.678 -5.776 1.00 1.74 H new ATOM 0 HH TYR A 3 -8.125 0.583 -7.668 1.00 1.10 H new HETATM 54 N DTR A 4 -1.727 0.658 -2.940 1.00 0.18 N HETATM 55 CA DTR A 4 -0.837 1.752 -3.314 1.00 0.19 C HETATM 56 CB DTR A 4 -0.521 1.683 -4.818 1.00 0.25 C HETATM 57 CG DTR A 4 0.744 2.355 -5.279 1.00 0.53 C HETATM 58 CD1 DTR A 4 1.935 1.735 -5.439 1.00 1.48 C HETATM 59 NE1 DTR A 4 2.882 2.635 -5.878 1.00 1.60 N HETATM 60 CE2 DTR A 4 2.370 3.912 -5.946 1.00 0.80 C HETATM 61 CZ2 DTR A 4 2.933 5.156 -6.265 1.00 0.78 C HETATM 62 CH2 DTR A 4 2.136 6.309 -6.185 1.00 1.11 C HETATM 63 CZ3 DTR A 4 0.802 6.206 -5.748 1.00 1.64 C HETATM 64 CE3 DTR A 4 0.260 4.951 -5.407 1.00 1.28 C HETATM 65 CD2 DTR A 4 1.012 3.768 -5.537 1.00 0.45 C HETATM 66 C DTR A 4 0.410 1.637 -2.449 1.00 0.17 C HETATM 67 O DTR A 4 0.559 0.672 -1.707 1.00 0.17 O HETATM 0 HZ3 DTR A 4 0.185 7.102 -5.673 1.00 1.64 H new HETATM 0 HZ2 DTR A 4 3.977 5.227 -6.571 1.00 0.78 H new HETATM 0 HH2 DTR A 4 2.548 7.280 -6.460 1.00 1.11 H new HETATM 0 HE3 DTR A 4 -0.763 4.895 -5.035 1.00 1.28 H new HETATM 0 HE1 DTR A 4 3.841 2.387 -6.122 1.00 1.60 H new HETATM 0 HD1 DTR A 4 2.119 0.678 -5.249 1.00 1.48 H new HETATM 0 HB3 DTR A 4 -0.472 0.633 -5.107 1.00 0.25 H new HETATM 0 HB2 DTR A 4 -1.357 2.124 -5.361 1.00 0.25 H new HETATM 0 HA DTR A 4 -1.300 2.724 -3.143 1.00 0.19 H new ATOM 78 N LYS A 5 1.277 2.654 -2.464 1.00 0.21 N ATOM 79 CA LYS A 5 2.579 2.576 -1.815 1.00 0.17 C ATOM 80 C LYS A 5 2.487 2.654 -0.291 1.00 0.11 C ATOM 81 O LYS A 5 3.497 2.690 0.396 1.00 0.29 O ATOM 82 CB LYS A 5 3.533 3.633 -2.391 1.00 0.25 C ATOM 83 CG LYS A 5 3.516 4.994 -1.687 1.00 0.75 C ATOM 84 CD LYS A 5 2.135 5.649 -1.527 1.00 0.28 C ATOM 85 CE LYS A 5 1.753 6.407 -2.798 1.00 0.59 C ATOM 86 NZ LYS A 5 2.335 7.767 -2.818 1.00 0.84 N ATOM 0 H LYS A 5 1.094 3.546 -2.924 1.00 0.21 H new ATOM 0 HA LYS A 5 2.992 1.591 -2.034 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.548 3.238 -2.355 1.00 0.25 H new ATOM 0 HB3 LYS A 5 3.287 3.785 -3.442 1.00 0.25 H new ATOM 0 HG2 LYS A 5 3.957 4.875 -0.697 1.00 0.75 H new ATOM 0 HG3 LYS A 5 4.159 5.677 -2.243 1.00 0.75 H new ATOM 0 HD2 LYS A 5 1.387 4.886 -1.312 1.00 0.28 H new ATOM 0 HD3 LYS A 5 2.146 6.333 -0.678 1.00 0.28 H new ATOM 0 HE2 LYS A 5 2.096 5.851 -3.671 1.00 0.59 H new ATOM 0 HE3 LYS A 5 0.667 6.474 -2.870 1.00 0.59 H new ATOM 0 HZ1 LYS A 5 2.055 8.252 -3.695 1.00 0.84 H new ATOM 0 HZ2 LYS A 5 1.988 8.305 -1.999 1.00 0.84 H new ATOM 0 HZ3 LYS A 5 3.372 7.701 -2.775 1.00 0.84 H new ATOM 100 N THR A 6 1.270 2.710 0.243 1.00 0.10 N ATOM 101 CA THR A 6 0.949 2.883 1.647 1.00 0.13 C ATOM 102 C THR A 6 1.797 1.988 2.558 1.00 0.16 C ATOM 103 O THR A 6 2.212 2.429 3.627 1.00 0.30 O ATOM 104 CB THR A 6 -0.560 2.663 1.798 1.00 0.22 C ATOM 105 OG1 THR A 6 -0.997 2.902 3.114 1.00 0.25 O ATOM 106 CG2 THR A 6 -0.943 1.243 1.387 1.00 0.40 C ATOM 0 H THR A 6 0.433 2.630 -0.334 1.00 0.10 H new ATOM 0 HA THR A 6 1.200 3.892 1.975 1.00 0.13 H new ATOM 0 HB THR A 6 -1.052 3.379 1.139 1.00 0.22 H new ATOM 0 HG1 THR A 6 -1.964 2.753 3.170 1.00 0.25 H new ATOM 0 HG21 THR A 6 -2.019 1.109 1.502 1.00 0.40 H new ATOM 0 HG22 THR A 6 -0.666 1.078 0.346 1.00 0.40 H new ATOM 0 HG23 THR A 6 -0.418 0.527 2.020 1.00 0.40 H new ATOM 114 N CYS A 7 2.097 0.752 2.139 1.00 0.17 N ATOM 115 CA CYS A 7 3.088 -0.058 2.832 1.00 0.22 C ATOM 116 C CYS A 7 3.942 -0.839 1.838 1.00 0.30 C ATOM 117 O CYS A 7 4.443 -1.917 2.150 1.00 0.43 O ATOM 118 CB CYS A 7 2.400 -0.977 3.846 1.00 0.28 C ATOM 119 SG CYS A 7 1.621 -2.520 3.259 1.00 0.63 S ATOM 0 H CYS A 7 1.669 0.301 1.331 1.00 0.17 H new ATOM 0 HA CYS A 7 3.762 0.598 3.382 1.00 0.22 H new ATOM 0 HB2 CYS A 7 3.140 -1.248 4.599 1.00 0.28 H new ATOM 0 HB3 CYS A 7 1.631 -0.392 4.351 1.00 0.28 H new ATOM 124 N THR A 8 4.070 -0.305 0.626 1.00 0.24 N ATOM 125 CA THR A 8 4.678 -1.006 -0.495 1.00 0.28 C ATOM 126 C THR A 8 5.683 -0.099 -1.205 1.00 0.32 C ATOM 127 O THR A 8 5.962 -0.385 -2.391 1.00 1.65 O ATOM 128 CB THR A 8 3.586 -1.578 -1.425 1.00 0.28 C ATOM 129 OG1 THR A 8 3.273 -0.720 -2.501 1.00 0.33 O ATOM 130 CG2 THR A 8 2.274 -1.918 -0.711 1.00 0.29 C ATOM 131 OXT THR A 8 6.114 0.891 -0.577 1.00 1.69 O ATOM 0 H THR A 8 3.751 0.636 0.395 1.00 0.24 H new ATOM 0 HA THR A 8 5.247 -1.863 -0.134 1.00 0.28 H new ATOM 0 HB THR A 8 4.037 -2.498 -1.797 1.00 0.28 H new ATOM 0 HG1 THR A 8 2.579 -1.132 -3.057 1.00 0.33 H new ATOM 0 HG21 THR A 8 1.559 -2.314 -1.432 1.00 0.29 H new ATOM 0 HG22 THR A 8 2.462 -2.665 0.060 1.00 0.29 H new ATOM 0 HG23 THR A 8 1.866 -1.018 -0.252 1.00 0.29 H new TER 139 THR A 8