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= -0.191 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.750 -3.978 3.215 1.00 1.15 N HETATM 2 CA DPN A 1 -4.665 -4.388 2.306 1.00 0.32 C HETATM 3 C DPN A 1 -3.712 -3.204 2.191 1.00 0.32 C HETATM 4 O DPN A 1 -3.704 -2.393 3.111 1.00 0.80 O HETATM 5 CB DPN A 1 -3.980 -5.659 2.831 1.00 1.39 C HETATM 6 CG DPN A 1 -3.773 -6.738 1.787 1.00 2.36 C HETATM 7 CD1 DPN A 1 -4.841 -7.136 0.957 1.00 3.84 C HETATM 8 CD2 DPN A 1 -2.531 -7.393 1.683 1.00 3.25 C HETATM 9 CE1 DPN A 1 -4.661 -8.168 0.020 1.00 5.56 C HETATM 10 CE2 DPN A 1 -2.355 -8.430 0.750 1.00 4.76 C HETATM 11 CZ DPN A 1 -3.419 -8.816 -0.083 1.00 5.82 C HETATM 0 HZ DPN A 1 -3.281 -9.618 -0.808 1.00 5.82 H new HETATM 0 HE2 DPN A 1 -1.392 -8.935 0.673 1.00 4.76 H new HETATM 0 HE1 DPN A 1 -5.486 -8.466 -0.627 1.00 5.56 H new HETATM 0 HD2 DPN A 1 -1.704 -7.095 2.327 1.00 3.25 H new HETATM 0 HD1 DPN A 1 -5.809 -6.642 1.042 1.00 3.84 H new HETATM 0 HB3 DPN A 1 -3.012 -5.387 3.252 1.00 1.39 H new HETATM 0 HB2 DPN A 1 -4.578 -6.069 3.645 1.00 1.39 H new HETATM 0 HA DPN A 1 -5.041 -4.643 1.315 1.00 0.32 H new HETATM 0 H2 DPN A 1 -6.505 -4.628 3.434 1.00 1.15 H new HETATM 0 H DPN A 1 -5.746 -3.044 3.625 1.00 1.15 H new ATOM 23 N CYS A 2 -2.990 -3.034 1.078 1.00 0.32 N ATOM 24 CA CYS A 2 -2.212 -1.830 0.837 1.00 0.25 C ATOM 25 C CYS A 2 -2.396 -1.463 -0.628 1.00 0.19 C ATOM 26 O CYS A 2 -1.606 -1.848 -1.482 1.00 0.21 O ATOM 27 CB CYS A 2 -0.745 -2.049 1.229 1.00 0.32 C ATOM 28 SG CYS A 2 -0.460 -1.845 3.011 1.00 0.50 S ATOM 0 H CYS A 2 -2.933 -3.725 0.330 1.00 0.32 H new ATOM 0 HA CYS A 2 -2.554 -0.999 1.454 1.00 0.25 H new ATOM 0 HB2 CYS A 2 -0.438 -3.051 0.928 1.00 0.32 H new ATOM 0 HB3 CYS A 2 -0.118 -1.345 0.682 1.00 0.32 H new ATOM 33 N TYR A 3 -3.493 -0.762 -0.923 1.00 0.24 N ATOM 34 CA TYR A 3 -3.812 -0.327 -2.271 1.00 0.24 C ATOM 35 C TYR A 3 -2.975 0.915 -2.561 1.00 0.30 C ATOM 36 O TYR A 3 -3.452 2.041 -2.447 1.00 0.56 O ATOM 37 CB TYR A 3 -5.324 -0.063 -2.373 1.00 0.34 C ATOM 38 CG TYR A 3 -5.914 0.032 -3.774 1.00 0.46 C ATOM 39 CD1 TYR A 3 -5.238 0.681 -4.828 1.00 1.80 C ATOM 40 CD2 TYR A 3 -7.188 -0.521 -4.012 1.00 1.98 C ATOM 41 CE1 TYR A 3 -5.821 0.766 -6.103 1.00 1.84 C ATOM 42 CE2 TYR A 3 -7.783 -0.432 -5.283 1.00 2.09 C ATOM 43 CZ TYR A 3 -7.098 0.215 -6.337 1.00 0.88 C ATOM 44 OH TYR A 3 -7.660 0.325 -7.574 1.00 1.10 O ATOM 0 H TYR A 3 -4.183 -0.483 -0.226 1.00 0.24 H new ATOM 0 HA TYR A 3 -3.574 -1.087 -3.015 1.00 0.24 H new ATOM 0 HB2 TYR A 3 -5.844 -0.858 -1.839 1.00 0.34 H new ATOM 0 HB3 TYR A 3 -5.542 0.868 -1.849 1.00 0.34 H new ATOM 0 HD1 TYR A 3 -4.265 1.116 -4.653 1.00 1.80 H new ATOM 0 HD2 TYR A 3 -7.713 -1.018 -3.210 1.00 1.98 H new ATOM 0 HE1 TYR A 3 -5.290 1.255 -6.906 1.00 1.84 H new ATOM 0 HE2 TYR A 3 -8.761 -0.857 -5.454 1.00 2.09 H new ATOM 0 HH TYR A 3 -8.540 -0.106 -7.573 1.00 1.10 H new HETATM 54 N DTR A 4 -1.714 0.717 -2.928 1.00 0.17 N HETATM 55 CA DTR A 4 -0.813 1.805 -3.241 1.00 0.22 C HETATM 56 CB DTR A 4 -0.612 1.911 -4.756 1.00 0.43 C HETATM 57 CG DTR A 4 -0.158 3.258 -5.222 1.00 1.36 C HETATM 58 CD1 DTR A 4 -0.617 4.421 -4.720 1.00 3.73 C HETATM 59 NE1 DTR A 4 -0.075 5.471 -5.418 1.00 4.02 N HETATM 60 CE2 DTR A 4 0.814 5.042 -6.381 1.00 1.95 C HETATM 61 CZ2 DTR A 4 1.611 5.715 -7.320 1.00 1.74 C HETATM 62 CH2 DTR A 4 2.410 4.964 -8.197 1.00 2.32 C HETATM 63 CZ3 DTR A 4 2.397 3.560 -8.128 1.00 3.67 C HETATM 64 CE3 DTR A 4 1.590 2.896 -7.184 1.00 2.80 C HETATM 65 CD2 DTR A 4 0.778 3.619 -6.283 1.00 0.78 C HETATM 66 C DTR A 4 0.484 1.599 -2.484 1.00 0.11 C HETATM 67 O DTR A 4 0.597 0.655 -1.708 1.00 0.16 O HETATM 0 HZ3 DTR A 4 3.017 2.980 -8.811 1.00 3.67 H new HETATM 0 HZ2 DTR A 4 1.610 6.804 -7.368 1.00 1.74 H new HETATM 0 HH2 DTR A 4 3.039 5.469 -8.930 1.00 2.32 H new HETATM 0 HE3 DTR A 4 1.592 1.807 -7.148 1.00 2.80 H new HETATM 0 HE1 DTR A 4 -0.302 6.450 -5.245 1.00 4.02 H new HETATM 0 HD1 DTR A 4 -1.313 4.514 -3.886 1.00 3.73 H new HETATM 0 HB3 DTR A 4 0.120 1.166 -5.067 1.00 0.43 H new HETATM 0 HB2 DTR A 4 -1.550 1.664 -5.254 1.00 0.43 H new HETATM 0 HA DTR A 4 -1.237 2.758 -2.923 1.00 0.22 H new ATOM 78 N LYS A 5 1.411 2.553 -2.581 1.00 0.16 N ATOM 79 CA LYS A 5 2.676 2.475 -1.861 1.00 0.17 C ATOM 80 C LYS A 5 2.516 2.638 -0.344 1.00 0.13 C ATOM 81 O LYS A 5 3.492 2.741 0.385 1.00 0.26 O ATOM 82 CB LYS A 5 3.692 3.464 -2.461 1.00 0.27 C ATOM 83 CG LYS A 5 3.750 4.845 -1.790 1.00 0.78 C ATOM 84 CD LYS A 5 2.420 5.601 -1.698 1.00 0.31 C ATOM 85 CE LYS A 5 2.136 6.304 -3.029 1.00 0.84 C ATOM 86 NZ LYS A 5 1.734 7.714 -2.824 1.00 0.91 N ATOM 0 H LYS A 5 1.306 3.390 -3.154 1.00 0.16 H new ATOM 0 HA LYS A 5 3.068 1.467 -1.993 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.683 3.014 -2.411 1.00 0.27 H new ATOM 0 HB3 LYS A 5 3.458 3.602 -3.516 1.00 0.27 H new ATOM 0 HG2 LYS A 5 4.146 4.721 -0.782 1.00 0.78 H new ATOM 0 HG3 LYS A 5 4.460 5.464 -2.338 1.00 0.78 H new ATOM 0 HD2 LYS A 5 1.612 4.909 -1.461 1.00 0.31 H new ATOM 0 HD3 LYS A 5 2.461 6.332 -0.890 1.00 0.31 H new ATOM 0 HE2 LYS A 5 3.025 6.266 -3.658 1.00 0.84 H new ATOM 0 HE3 LYS A 5 1.346 5.773 -3.561 1.00 0.84 H new ATOM 0 HZ1 LYS A 5 1.549 8.160 -3.745 1.00 0.91 H new ATOM 0 HZ2 LYS A 5 0.872 7.748 -2.244 1.00 0.91 H new ATOM 0 HZ3 LYS A 5 2.498 8.226 -2.339 1.00 0.91 H new ATOM 100 N THR A 6 1.283 2.682 0.159 1.00 0.09 N ATOM 101 CA THR A 6 0.946 2.932 1.546 1.00 0.09 C ATOM 102 C THR A 6 1.740 2.056 2.518 1.00 0.13 C ATOM 103 O THR A 6 1.990 2.479 3.642 1.00 0.22 O ATOM 104 CB THR A 6 -0.566 2.742 1.697 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.012 2.898 3.027 1.00 0.23 O ATOM 106 CG2 THR A 6 -1.016 1.392 1.133 1.00 0.25 C ATOM 0 H THR A 6 0.458 2.536 -0.423 1.00 0.09 H new ATOM 0 HA THR A 6 1.223 3.953 1.809 1.00 0.09 H new ATOM 0 HB THR A 6 -1.030 3.537 1.113 1.00 0.14 H new ATOM 0 HG1 THR A 6 -1.983 2.768 3.064 1.00 0.23 H new ATOM 0 HG21 THR A 6 -2.094 1.288 1.255 1.00 0.25 H new ATOM 0 HG22 THR A 6 -0.764 1.338 0.074 1.00 0.25 H new ATOM 0 HG23 THR A 6 -0.511 0.588 1.668 1.00 0.25 H new ATOM 114 N CYS A 7 2.099 0.833 2.120 1.00 0.17 N ATOM 115 CA CYS A 7 3.066 0.042 2.862 1.00 0.22 C ATOM 116 C CYS A 7 3.917 -0.790 1.907 1.00 0.29 C ATOM 117 O CYS A 7 4.380 -1.873 2.257 1.00 0.40 O ATOM 118 CB CYS A 7 2.352 -0.834 3.893 1.00 0.23 C ATOM 119 SG CYS A 7 1.490 -2.339 3.331 1.00 0.50 S ATOM 0 H CYS A 7 1.731 0.375 1.287 1.00 0.17 H new ATOM 0 HA CYS A 7 3.736 0.711 3.402 1.00 0.22 H new ATOM 0 HB2 CYS A 7 3.090 -1.136 4.636 1.00 0.23 H new ATOM 0 HB3 CYS A 7 1.621 -0.209 4.406 1.00 0.23 H new ATOM 124 N THR A 8 4.077 -0.295 0.683 1.00 0.24 N ATOM 125 CA THR A 8 4.681 -1.040 -0.410 1.00 0.26 C ATOM 126 C THR A 8 5.635 -0.136 -1.188 1.00 0.27 C ATOM 127 O THR A 8 5.897 0.985 -0.703 1.00 1.67 O ATOM 128 CB THR A 8 3.594 -1.682 -1.303 1.00 0.24 C ATOM 129 OG1 THR A 8 3.305 -0.909 -2.447 1.00 0.30 O ATOM 130 CG2 THR A 8 2.266 -1.946 -0.588 1.00 0.26 C ATOM 131 OXT THR A 8 6.018 -0.560 -2.300 1.00 1.58 O ATOM 0 H THR A 8 3.786 0.647 0.422 1.00 0.24 H new ATOM 0 HA THR A 8 5.271 -1.864 -0.009 1.00 0.26 H new ATOM 0 HB THR A 8 4.040 -2.636 -1.585 1.00 0.24 H new ATOM 0 HG1 THR A 8 2.614 -1.357 -2.979 1.00 0.30 H new ATOM 0 HG21 THR A 8 1.560 -2.397 -1.286 1.00 0.26 H new ATOM 0 HG22 THR A 8 2.432 -2.624 0.249 1.00 0.26 H new ATOM 0 HG23 THR A 8 1.859 -1.005 -0.217 1.00 0.26 H new TER 139 THR A 8