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+ -174:sc= 0 (180deg=-0.00963) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -102:sc= 0.894 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.921 -4.009 2.067 1.00 1.79 N HETATM 2 CA DPN A 1 -4.570 -4.294 2.579 1.00 0.32 C HETATM 3 C DPN A 1 -3.761 -3.018 2.420 1.00 0.37 C HETATM 4 O DPN A 1 -3.974 -2.068 3.162 1.00 0.91 O HETATM 5 CB DPN A 1 -4.658 -4.739 4.038 1.00 2.23 C HETATM 6 CG DPN A 1 -3.504 -5.564 4.570 1.00 2.69 C HETATM 7 CD1 DPN A 1 -2.386 -4.936 5.150 1.00 3.75 C HETATM 8 CD2 DPN A 1 -3.596 -6.970 4.574 1.00 3.60 C HETATM 9 CE1 DPN A 1 -1.369 -5.711 5.735 1.00 4.59 C HETATM 10 CE2 DPN A 1 -2.578 -7.743 5.160 1.00 4.51 C HETATM 11 CZ DPN A 1 -1.466 -7.114 5.743 1.00 4.66 C HETATM 0 HZ DPN A 1 -0.679 -7.713 6.201 1.00 4.66 H new HETATM 0 HE2 DPN A 1 -2.652 -8.830 5.162 1.00 4.51 H new HETATM 0 HE1 DPN A 1 -0.503 -5.223 6.183 1.00 4.59 H new HETATM 0 HD2 DPN A 1 -4.458 -7.460 4.122 1.00 3.60 H new HETATM 0 HD1 DPN A 1 -2.308 -3.849 5.146 1.00 3.75 H new HETATM 0 HB3 DPN A 1 -4.755 -3.849 4.660 1.00 2.23 H new HETATM 0 HB2 DPN A 1 -5.574 -5.316 4.163 1.00 2.23 H new HETATM 0 HA DPN A 1 -4.087 -5.103 2.031 1.00 0.32 H new HETATM 0 H2 DPN A 1 -6.635 -4.737 2.079 1.00 1.79 H new HETATM 0 H DPN A 1 -6.143 -3.083 1.700 1.00 1.79 H new ATOM 23 N CYS A 2 -2.943 -2.941 1.374 1.00 0.36 N ATOM 24 CA CYS A 2 -2.208 -1.741 1.027 1.00 0.24 C ATOM 25 C CYS A 2 -2.389 -1.490 -0.466 1.00 0.25 C ATOM 26 O CYS A 2 -1.614 -1.981 -1.280 1.00 0.28 O ATOM 27 CB CYS A 2 -0.741 -1.928 1.422 1.00 0.29 C ATOM 28 SG CYS A 2 -0.416 -1.623 3.180 1.00 0.62 S ATOM 0 H CYS A 2 -2.774 -3.722 0.740 1.00 0.36 H new ATOM 0 HA CYS A 2 -2.578 -0.867 1.563 1.00 0.24 H new ATOM 0 HB2 CYS A 2 -0.434 -2.945 1.176 1.00 0.29 H new ATOM 0 HB3 CYS A 2 -0.125 -1.256 0.825 1.00 0.29 H new ATOM 33 N TYR A 3 -3.445 -0.758 -0.831 1.00 0.27 N ATOM 34 CA TYR A 3 -3.782 -0.481 -2.221 1.00 0.30 C ATOM 35 C TYR A 3 -2.985 0.742 -2.673 1.00 0.28 C ATOM 36 O TYR A 3 -3.523 1.831 -2.853 1.00 0.36 O ATOM 37 CB TYR A 3 -5.306 -0.294 -2.340 1.00 0.38 C ATOM 38 CG TYR A 3 -5.910 -0.509 -3.722 1.00 0.64 C ATOM 39 CD1 TYR A 3 -5.307 0.017 -4.882 1.00 1.57 C ATOM 40 CD2 TYR A 3 -7.116 -1.230 -3.838 1.00 2.15 C ATOM 41 CE1 TYR A 3 -5.890 -0.193 -6.144 1.00 1.63 C ATOM 42 CE2 TYR A 3 -7.709 -1.438 -5.096 1.00 2.40 C ATOM 43 CZ TYR A 3 -7.094 -0.920 -6.258 1.00 1.28 C ATOM 44 OH TYR A 3 -7.651 -1.107 -7.487 1.00 1.59 O ATOM 0 H TYR A 3 -4.092 -0.340 -0.162 1.00 0.27 H new ATOM 0 HA TYR A 3 -3.514 -1.308 -2.878 1.00 0.30 H new ATOM 0 HB2 TYR A 3 -5.790 -0.981 -1.645 1.00 0.38 H new ATOM 0 HB3 TYR A 3 -5.553 0.716 -2.013 1.00 0.38 H new ATOM 0 HD1 TYR A 3 -4.392 0.585 -4.801 1.00 1.57 H new ATOM 0 HD2 TYR A 3 -7.589 -1.627 -2.952 1.00 2.15 H new ATOM 0 HE1 TYR A 3 -5.415 0.203 -7.029 1.00 1.63 H new ATOM 0 HE2 TYR A 3 -8.633 -1.992 -5.174 1.00 2.40 H new ATOM 0 HH TYR A 3 -8.476 -1.628 -7.396 1.00 1.59 H new HETATM 54 N DTR A 4 -1.679 0.561 -2.841 1.00 0.26 N HETATM 55 CA DTR A 4 -0.773 1.614 -3.281 1.00 0.22 C HETATM 56 CB DTR A 4 -0.454 1.441 -4.774 1.00 0.30 C HETATM 57 CG DTR A 4 0.776 2.138 -5.282 1.00 0.60 C HETATM 58 CD1 DTR A 4 1.990 1.558 -5.422 1.00 1.54 C HETATM 59 NE1 DTR A 4 2.894 2.472 -5.921 1.00 1.65 N HETATM 60 CE2 DTR A 4 2.327 3.721 -6.057 1.00 0.82 C HETATM 61 CZ2 DTR A 4 2.828 4.967 -6.462 1.00 0.75 C HETATM 62 CH2 DTR A 4 1.982 6.088 -6.433 1.00 1.05 C HETATM 63 CZ3 DTR A 4 0.664 5.956 -5.957 1.00 1.59 C HETATM 64 CE3 DTR A 4 0.184 4.700 -5.532 1.00 1.22 C HETATM 65 CD2 DTR A 4 0.983 3.544 -5.615 1.00 0.42 C HETATM 66 C DTR A 4 0.474 1.552 -2.412 1.00 0.16 C HETATM 67 O DTR A 4 0.641 0.612 -1.638 1.00 0.19 O HETATM 0 HZ3 DTR A 4 0.012 6.828 -5.917 1.00 1.59 H new HETATM 0 HZ2 DTR A 4 3.861 5.064 -6.795 1.00 0.75 H new HETATM 0 HH2 DTR A 4 2.345 7.056 -6.778 1.00 1.05 H new HETATM 0 HE3 DTR A 4 -0.827 4.623 -5.131 1.00 1.22 H new HETATM 0 HE1 DTR A 4 3.861 2.251 -6.160 1.00 1.65 H new HETATM 0 HD1 DTR A 4 2.220 0.521 -5.177 1.00 1.54 H new HETATM 0 HB3 DTR A 4 -0.352 0.375 -4.980 1.00 0.30 H new HETATM 0 HB2 DTR A 4 -1.309 1.796 -5.349 1.00 0.30 H new HETATM 0 HA DTR A 4 -1.229 2.598 -3.170 1.00 0.22 H new ATOM 78 N LYS A 5 1.321 2.584 -2.478 1.00 0.17 N ATOM 79 CA LYS A 5 2.628 2.586 -1.832 1.00 0.14 C ATOM 80 C LYS A 5 2.528 2.728 -0.312 1.00 0.10 C ATOM 81 O LYS A 5 3.519 2.870 0.393 1.00 0.22 O ATOM 82 CB LYS A 5 3.543 3.643 -2.472 1.00 0.26 C ATOM 83 CG LYS A 5 3.523 5.038 -1.834 1.00 0.68 C ATOM 84 CD LYS A 5 2.143 5.698 -1.723 1.00 0.29 C ATOM 85 CE LYS A 5 1.722 6.328 -3.050 1.00 0.70 C ATOM 86 NZ LYS A 5 2.391 7.627 -3.276 1.00 0.89 N ATOM 0 H LYS A 5 1.114 3.444 -2.985 1.00 0.17 H new ATOM 0 HA LYS A 5 3.087 1.612 -2.000 1.00 0.14 H new ATOM 0 HB2 LYS A 5 4.567 3.270 -2.446 1.00 0.26 H new ATOM 0 HB3 LYS A 5 3.267 3.743 -3.522 1.00 0.26 H new ATOM 0 HG2 LYS A 5 3.953 4.967 -0.835 1.00 0.68 H new ATOM 0 HG3 LYS A 5 4.173 5.693 -2.415 1.00 0.68 H new ATOM 0 HD2 LYS A 5 1.405 4.955 -1.420 1.00 0.29 H new ATOM 0 HD3 LYS A 5 2.164 6.462 -0.946 1.00 0.29 H new ATOM 0 HE2 LYS A 5 1.962 5.648 -3.868 1.00 0.70 H new ATOM 0 HE3 LYS A 5 0.641 6.469 -3.059 1.00 0.70 H new ATOM 0 HZ1 LYS A 5 2.006 8.071 -4.134 1.00 0.89 H new ATOM 0 HZ2 LYS A 5 2.225 8.249 -2.459 1.00 0.89 H new ATOM 0 HZ3 LYS A 5 3.413 7.475 -3.394 1.00 0.89 H new ATOM 100 N THR A 6 1.308 2.717 0.218 1.00 0.09 N ATOM 101 CA THR A 6 0.995 2.970 1.607 1.00 0.11 C ATOM 102 C THR A 6 1.773 2.063 2.558 1.00 0.15 C ATOM 103 O THR A 6 1.975 2.436 3.710 1.00 0.22 O ATOM 104 CB THR A 6 -0.516 2.809 1.771 1.00 0.16 C ATOM 105 OG1 THR A 6 -0.938 3.021 3.102 1.00 0.25 O ATOM 106 CG2 THR A 6 -0.981 1.443 1.255 1.00 0.26 C ATOM 0 H THR A 6 0.478 2.522 -0.341 1.00 0.09 H new ATOM 0 HA THR A 6 1.299 3.982 1.874 1.00 0.11 H new ATOM 0 HB THR A 6 -0.986 3.583 1.164 1.00 0.16 H new ATOM 0 HG1 THR A 6 -1.910 2.909 3.159 1.00 0.25 H new ATOM 0 HG21 THR A 6 -2.060 1.354 1.383 1.00 0.26 H new ATOM 0 HG22 THR A 6 -0.732 1.349 0.198 1.00 0.26 H new ATOM 0 HG23 THR A 6 -0.482 0.653 1.816 1.00 0.26 H new ATOM 114 N CYS A 7 2.164 0.869 2.111 1.00 0.23 N ATOM 115 CA CYS A 7 3.156 0.075 2.813 1.00 0.29 C ATOM 116 C CYS A 7 3.923 -0.789 1.822 1.00 0.30 C ATOM 117 O CYS A 7 4.349 -1.894 2.148 1.00 0.37 O ATOM 118 CB CYS A 7 2.493 -0.757 3.912 1.00 0.34 C ATOM 119 SG CYS A 7 1.510 -2.227 3.472 1.00 0.50 S ATOM 0 H CYS A 7 1.803 0.435 1.262 1.00 0.23 H new ATOM 0 HA CYS A 7 3.873 0.736 3.300 1.00 0.29 H new ATOM 0 HB2 CYS A 7 3.281 -1.085 4.591 1.00 0.34 H new ATOM 0 HB3 CYS A 7 1.843 -0.089 4.477 1.00 0.34 H new ATOM 124 N THR A 8 4.053 -0.293 0.593 1.00 0.24 N ATOM 125 CA THR A 8 4.583 -1.058 -0.524 1.00 0.21 C ATOM 126 C THR A 8 5.550 -0.189 -1.317 1.00 0.28 C ATOM 127 O THR A 8 6.506 -0.765 -1.880 1.00 1.65 O ATOM 128 CB THR A 8 3.442 -1.649 -1.377 1.00 0.16 C ATOM 129 OG1 THR A 8 2.945 -0.758 -2.352 1.00 0.29 O ATOM 130 CG2 THR A 8 2.248 -2.102 -0.528 1.00 0.27 C ATOM 131 OXT THR A 8 5.337 1.045 -1.310 1.00 1.57 O ATOM 0 H THR A 8 3.790 0.661 0.347 1.00 0.24 H new ATOM 0 HA THR A 8 5.147 -1.915 -0.157 1.00 0.21 H new ATOM 0 HB THR A 8 3.906 -2.503 -1.871 1.00 0.16 H new ATOM 0 HG1 THR A 8 2.100 -0.371 -2.041 1.00 0.29 H new ATOM 0 HG21 THR A 8 1.474 -2.510 -1.178 1.00 0.27 H new ATOM 0 HG22 THR A 8 2.572 -2.869 0.176 1.00 0.27 H new ATOM 0 HG23 THR A 8 1.849 -1.250 0.022 1.00 0.27 H new TER 139 THR A 8