USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=4 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+ -179:sc= 0 (180deg=-0.000911) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -100:sc= 0.79 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.733 -4.594 3.748 1.00 1.14 N HETATM 2 CA DPN A 1 -4.712 -4.252 2.315 1.00 0.33 C HETATM 3 C DPN A 1 -3.863 -2.995 2.163 1.00 0.35 C HETATM 4 O DPN A 1 -3.865 -2.195 3.091 1.00 0.83 O HETATM 5 CB DPN A 1 -4.298 -5.450 1.436 1.00 1.66 C HETATM 6 CG DPN A 1 -2.809 -5.738 1.320 1.00 2.38 C HETATM 7 CD1 DPN A 1 -2.170 -5.599 0.070 1.00 4.09 C HETATM 8 CD2 DPN A 1 -2.056 -6.132 2.443 1.00 2.69 C HETATM 9 CE1 DPN A 1 -0.785 -5.803 -0.044 1.00 5.17 C HETATM 10 CE2 DPN A 1 -0.670 -6.336 2.325 1.00 3.73 C HETATM 11 CZ DPN A 1 -0.033 -6.163 1.085 1.00 4.73 C HETATM 0 HZ DPN A 1 1.044 -6.308 1.000 1.00 4.73 H new HETATM 0 HE2 DPN A 1 -0.088 -6.629 3.199 1.00 3.73 H new HETATM 0 HE1 DPN A 1 -0.294 -5.682 -1.010 1.00 5.17 H new HETATM 0 HD2 DPN A 1 -2.548 -6.279 3.404 1.00 2.69 H new HETATM 0 HD1 DPN A 1 -2.754 -5.332 -0.811 1.00 4.09 H new HETATM 0 HB3 DPN A 1 -4.786 -6.342 1.827 1.00 1.66 H new HETATM 0 HB2 DPN A 1 -4.691 -5.286 0.433 1.00 1.66 H new HETATM 0 HA DPN A 1 -5.711 -4.025 1.942 1.00 0.33 H new HETATM 0 H2 DPN A 1 -5.251 -5.411 4.070 1.00 1.14 H new HETATM 0 H DPN A 1 -4.229 -4.013 4.418 1.00 1.14 H new ATOM 23 N CYS A 2 -3.167 -2.794 1.044 1.00 0.29 N ATOM 24 CA CYS A 2 -2.293 -1.656 0.832 1.00 0.17 C ATOM 25 C CYS A 2 -2.383 -1.314 -0.648 1.00 0.18 C ATOM 26 O CYS A 2 -1.549 -1.731 -1.446 1.00 0.23 O ATOM 27 CB CYS A 2 -0.859 -1.995 1.253 1.00 0.28 C ATOM 28 SG CYS A 2 -0.623 -2.152 3.043 1.00 0.56 S ATOM 0 H CYS A 2 -3.200 -3.433 0.250 1.00 0.29 H new ATOM 0 HA CYS A 2 -2.593 -0.800 1.437 1.00 0.17 H new ATOM 0 HB2 CYS A 2 -0.565 -2.930 0.776 1.00 0.28 H new ATOM 0 HB3 CYS A 2 -0.190 -1.221 0.877 1.00 0.28 H new ATOM 33 N TYR A 3 -3.452 -0.613 -1.024 1.00 0.19 N ATOM 34 CA TYR A 3 -3.744 -0.302 -2.413 1.00 0.21 C ATOM 35 C TYR A 3 -2.922 0.924 -2.820 1.00 0.20 C ATOM 36 O TYR A 3 -3.418 2.047 -2.847 1.00 0.32 O ATOM 37 CB TYR A 3 -5.260 -0.104 -2.566 1.00 0.29 C ATOM 38 CG TYR A 3 -5.760 -0.146 -3.997 1.00 0.39 C ATOM 39 CD1 TYR A 3 -5.689 1.001 -4.807 1.00 1.87 C ATOM 40 CD2 TYR A 3 -6.313 -1.334 -4.514 1.00 2.03 C ATOM 41 CE1 TYR A 3 -6.158 0.962 -6.131 1.00 1.89 C ATOM 42 CE2 TYR A 3 -6.792 -1.380 -5.835 1.00 2.14 C ATOM 43 CZ TYR A 3 -6.712 -0.227 -6.652 1.00 0.78 C ATOM 44 OH TYR A 3 -7.168 -0.249 -7.936 1.00 0.98 O ATOM 0 H TYR A 3 -4.140 -0.245 -0.367 1.00 0.19 H new ATOM 0 HA TYR A 3 -3.462 -1.114 -3.083 1.00 0.21 H new ATOM 0 HB2 TYR A 3 -5.774 -0.876 -1.993 1.00 0.29 H new ATOM 0 HB3 TYR A 3 -5.534 0.855 -2.127 1.00 0.29 H new ATOM 0 HD1 TYR A 3 -5.273 1.915 -4.410 1.00 1.87 H new ATOM 0 HD2 TYR A 3 -6.369 -2.215 -3.892 1.00 2.03 H new ATOM 0 HE1 TYR A 3 -6.094 1.844 -6.751 1.00 1.89 H new ATOM 0 HE2 TYR A 3 -7.219 -2.292 -6.225 1.00 2.14 H new ATOM 0 HH TYR A 3 -7.518 -1.140 -8.144 1.00 0.98 H new HETATM 54 N DTR A 4 -1.634 0.713 -3.080 1.00 0.17 N HETATM 55 CA DTR A 4 -0.684 1.761 -3.437 1.00 0.14 C HETATM 56 CB DTR A 4 -0.312 1.642 -4.922 1.00 0.24 C HETATM 57 CG DTR A 4 0.985 2.276 -5.341 1.00 0.60 C HETATM 58 CD1 DTR A 4 2.173 1.637 -5.424 1.00 1.56 C HETATM 59 NE1 DTR A 4 3.153 2.512 -5.839 1.00 1.71 N HETATM 60 CE2 DTR A 4 2.664 3.794 -5.964 1.00 0.92 C HETATM 61 CZ2 DTR A 4 3.259 5.023 -6.282 1.00 0.90 C HETATM 62 CH2 DTR A 4 2.476 6.188 -6.259 1.00 1.09 C HETATM 63 CZ3 DTR A 4 1.123 6.115 -5.880 1.00 1.57 C HETATM 64 CE3 DTR A 4 0.546 4.874 -5.541 1.00 1.21 C HETATM 65 CD2 DTR A 4 1.287 3.679 -5.615 1.00 0.46 C HETATM 66 C DTR A 4 0.528 1.627 -2.523 1.00 0.10 C HETATM 67 O DTR A 4 0.649 0.648 -1.793 1.00 0.14 O HETATM 0 HZ3 DTR A 4 0.518 7.021 -5.848 1.00 1.57 H new HETATM 0 HZ2 DTR A 4 4.316 5.073 -6.544 1.00 0.90 H new HETATM 0 HH2 DTR A 4 2.915 7.147 -6.534 1.00 1.09 H new HETATM 0 HE3 DTR A 4 -0.494 4.839 -5.215 1.00 1.21 H new HETATM 0 HE1 DTR A 4 4.119 2.244 -6.030 1.00 1.71 H new HETATM 0 HD1 DTR A 4 2.333 0.583 -5.196 1.00 1.56 H new HETATM 0 HB3 DTR A 4 -0.274 0.584 -5.180 1.00 0.24 H new HETATM 0 HB2 DTR A 4 -1.115 2.085 -5.511 1.00 0.24 H new HETATM 0 HA DTR A 4 -1.117 2.752 -3.300 1.00 0.14 H new ATOM 78 N LYS A 5 1.409 2.631 -2.507 1.00 0.15 N ATOM 79 CA LYS A 5 2.686 2.558 -1.803 1.00 0.13 C ATOM 80 C LYS A 5 2.530 2.655 -0.283 1.00 0.11 C ATOM 81 O LYS A 5 3.498 2.707 0.463 1.00 0.28 O ATOM 82 CB LYS A 5 3.660 3.606 -2.361 1.00 0.21 C ATOM 83 CG LYS A 5 3.641 4.970 -1.664 1.00 0.79 C ATOM 84 CD LYS A 5 2.267 5.645 -1.551 1.00 0.25 C ATOM 85 CE LYS A 5 1.901 6.386 -2.838 1.00 0.63 C ATOM 86 NZ LYS A 5 2.590 7.692 -2.933 1.00 0.92 N ATOM 0 H LYS A 5 1.253 3.519 -2.984 1.00 0.15 H new ATOM 0 HA LYS A 5 3.111 1.571 -1.986 1.00 0.13 H new ATOM 0 HB2 LYS A 5 4.671 3.203 -2.302 1.00 0.21 H new ATOM 0 HB3 LYS A 5 3.437 3.756 -3.417 1.00 0.21 H new ATOM 0 HG2 LYS A 5 4.049 4.849 -0.660 1.00 0.79 H new ATOM 0 HG3 LYS A 5 4.311 5.641 -2.202 1.00 0.79 H new ATOM 0 HD2 LYS A 5 1.508 4.894 -1.334 1.00 0.25 H new ATOM 0 HD3 LYS A 5 2.271 6.345 -0.715 1.00 0.25 H new ATOM 0 HE2 LYS A 5 2.165 5.772 -3.699 1.00 0.63 H new ATOM 0 HE3 LYS A 5 0.823 6.540 -2.875 1.00 0.63 H new ATOM 0 HZ1 LYS A 5 2.304 8.172 -3.810 1.00 0.92 H new ATOM 0 HZ2 LYS A 5 2.332 8.281 -2.116 1.00 0.92 H new ATOM 0 HZ3 LYS A 5 3.619 7.542 -2.940 1.00 0.92 H new ATOM 100 N THR A 6 1.289 2.717 0.192 1.00 0.08 N ATOM 101 CA THR A 6 0.910 2.936 1.573 1.00 0.09 C ATOM 102 C THR A 6 1.679 2.025 2.536 1.00 0.12 C ATOM 103 O THR A 6 2.049 2.458 3.624 1.00 0.22 O ATOM 104 CB THR A 6 -0.611 2.769 1.650 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.110 3.079 2.928 1.00 0.25 O ATOM 106 CG2 THR A 6 -1.010 1.343 1.273 1.00 0.29 C ATOM 0 H THR A 6 0.478 2.609 -0.417 1.00 0.08 H new ATOM 0 HA THR A 6 1.180 3.941 1.896 1.00 0.09 H new ATOM 0 HB THR A 6 -1.049 3.470 0.940 1.00 0.14 H new ATOM 0 HG1 THR A 6 -2.083 2.962 2.937 1.00 0.25 H new ATOM 0 HG21 THR A 6 -2.094 1.241 1.333 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.681 1.130 0.256 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.541 0.640 1.961 1.00 0.29 H new ATOM 114 N CYS A 7 1.961 0.778 2.137 1.00 0.13 N ATOM 115 CA CYS A 7 2.893 -0.057 2.879 1.00 0.17 C ATOM 116 C CYS A 7 3.757 -0.878 1.930 1.00 0.21 C ATOM 117 O CYS A 7 4.231 -1.954 2.288 1.00 0.32 O ATOM 118 CB CYS A 7 2.131 -0.940 3.870 1.00 0.24 C ATOM 119 SG CYS A 7 1.371 -2.493 3.284 1.00 0.52 S ATOM 0 H CYS A 7 1.558 0.335 1.311 1.00 0.13 H new ATOM 0 HA CYS A 7 3.566 0.581 3.451 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.819 -1.196 4.676 1.00 0.24 H new ATOM 0 HB3 CYS A 7 1.339 -0.333 4.308 1.00 0.24 H new ATOM 124 N THR A 8 3.919 -0.388 0.702 1.00 0.15 N ATOM 125 CA THR A 8 4.491 -1.160 -0.390 1.00 0.16 C ATOM 126 C THR A 8 5.535 -0.325 -1.122 1.00 0.22 C ATOM 127 O THR A 8 5.341 0.912 -1.171 1.00 1.62 O ATOM 128 CB THR A 8 3.387 -1.714 -1.311 1.00 0.15 C ATOM 129 OG1 THR A 8 3.001 -0.830 -2.341 1.00 0.25 O ATOM 130 CG2 THR A 8 2.112 -2.096 -0.549 1.00 0.21 C ATOM 131 OXT THR A 8 6.524 -0.932 -1.586 1.00 1.72 O ATOM 0 H THR A 8 3.654 0.561 0.439 1.00 0.15 H new ATOM 0 HA THR A 8 5.007 -2.034 0.008 1.00 0.16 H new ATOM 0 HB THR A 8 3.853 -2.597 -1.748 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.174 -0.371 -2.085 1.00 0.25 H new ATOM 0 HG21 THR A 8 1.370 -2.480 -1.250 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.345 -2.864 0.189 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.713 -1.217 -0.044 1.00 0.21 H new TER 139 THR A 8