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+ -172:sc= 0 (180deg=-0.0429) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.16 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.135 -4.290 3.712 1.00 0.99 N HETATM 2 CA DPN A 1 -4.368 -4.420 2.460 1.00 0.36 C HETATM 3 C DPN A 1 -3.704 -3.077 2.184 1.00 0.30 C HETATM 4 O DPN A 1 -3.861 -2.178 3.005 1.00 0.83 O HETATM 5 CB DPN A 1 -3.367 -5.585 2.547 1.00 1.52 C HETATM 6 CG DPN A 1 -2.499 -5.589 3.792 1.00 2.32 C HETATM 7 CD1 DPN A 1 -2.968 -6.183 4.981 1.00 3.33 C HETATM 8 CD2 DPN A 1 -1.220 -5.004 3.768 1.00 3.25 C HETATM 9 CE1 DPN A 1 -2.179 -6.161 6.143 1.00 4.67 C HETATM 10 CE2 DPN A 1 -0.427 -4.993 4.930 1.00 4.44 C HETATM 11 CZ DPN A 1 -0.909 -5.561 6.119 1.00 5.02 C HETATM 0 HZ DPN A 1 -0.299 -5.537 7.022 1.00 5.02 H new HETATM 0 HE2 DPN A 1 0.565 -4.542 4.907 1.00 4.44 H new HETATM 0 HE1 DPN A 1 -2.552 -6.610 7.064 1.00 4.67 H new HETATM 0 HD2 DPN A 1 -0.843 -4.558 2.848 1.00 3.25 H new HETATM 0 HD1 DPN A 1 -3.947 -6.662 4.999 1.00 3.33 H new HETATM 0 HB3 DPN A 1 -3.919 -6.524 2.504 1.00 1.52 H new HETATM 0 HB2 DPN A 1 -2.720 -5.555 1.670 1.00 1.52 H new HETATM 0 HA DPN A 1 -5.022 -4.665 1.623 1.00 0.36 H new HETATM 0 H2 DPN A 1 -5.658 -5.087 4.075 1.00 0.99 H new HETATM 0 H DPN A 1 -5.142 -3.403 4.216 1.00 0.99 H new ATOM 23 N CYS A 2 -3.018 -2.903 1.051 1.00 0.27 N ATOM 24 CA CYS A 2 -2.310 -1.670 0.754 1.00 0.21 C ATOM 25 C CYS A 2 -2.469 -1.370 -0.731 1.00 0.22 C ATOM 26 O CYS A 2 -1.729 -1.895 -1.557 1.00 0.28 O ATOM 27 CB CYS A 2 -0.846 -1.834 1.179 1.00 0.29 C ATOM 28 SG CYS A 2 -0.622 -1.663 2.973 1.00 0.58 S ATOM 0 H CYS A 2 -2.942 -3.613 0.322 1.00 0.27 H new ATOM 0 HA CYS A 2 -2.716 -0.822 1.305 1.00 0.21 H new ATOM 0 HB2 CYS A 2 -0.486 -2.813 0.862 1.00 0.29 H new ATOM 0 HB3 CYS A 2 -0.236 -1.090 0.667 1.00 0.29 H new ATOM 33 N TYR A 3 -3.470 -0.558 -1.080 1.00 0.23 N ATOM 34 CA TYR A 3 -3.797 -0.244 -2.463 1.00 0.25 C ATOM 35 C TYR A 3 -2.996 0.977 -2.903 1.00 0.24 C ATOM 36 O TYR A 3 -3.524 2.069 -3.093 1.00 0.38 O ATOM 37 CB TYR A 3 -5.311 -0.032 -2.581 1.00 0.31 C ATOM 38 CG TYR A 3 -5.820 0.070 -4.005 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.709 -1.038 -4.866 1.00 1.54 C ATOM 40 CD2 TYR A 3 -6.429 1.254 -4.461 1.00 1.80 C ATOM 41 CE1 TYR A 3 -6.214 -0.968 -6.175 1.00 1.60 C ATOM 42 CE2 TYR A 3 -6.945 1.328 -5.766 1.00 1.88 C ATOM 43 CZ TYR A 3 -6.843 0.211 -6.630 1.00 0.78 C ATOM 44 OH TYR A 3 -7.352 0.256 -7.893 1.00 0.97 O ATOM 0 H TYR A 3 -4.078 -0.099 -0.402 1.00 0.23 H new ATOM 0 HA TYR A 3 -3.527 -1.065 -3.127 1.00 0.25 H new ATOM 0 HB2 TYR A 3 -5.821 -0.857 -2.084 1.00 0.31 H new ATOM 0 HB3 TYR A 3 -5.581 0.878 -2.046 1.00 0.31 H new ATOM 0 HD1 TYR A 3 -5.234 -1.944 -4.519 1.00 1.54 H new ATOM 0 HD2 TYR A 3 -6.500 2.109 -3.805 1.00 1.80 H new ATOM 0 HE1 TYR A 3 -6.121 -1.818 -6.835 1.00 1.60 H new ATOM 0 HE2 TYR A 3 -7.419 2.236 -6.109 1.00 1.88 H new ATOM 0 HH TYR A 3 -7.753 1.136 -8.053 1.00 0.97 H new HETATM 54 N DTR A 4 -1.688 0.784 -3.027 1.00 0.17 N HETATM 55 CA DTR A 4 -0.732 1.801 -3.419 1.00 0.14 C HETATM 56 CB DTR A 4 -0.444 1.657 -4.920 1.00 0.22 C HETATM 57 CG DTR A 4 0.773 2.357 -5.442 1.00 0.53 C HETATM 58 CD1 DTR A 4 1.888 1.734 -5.880 1.00 1.51 C HETATM 59 NE1 DTR A 4 2.823 2.669 -6.272 1.00 1.60 N HETATM 60 CE2 DTR A 4 2.362 3.955 -6.088 1.00 0.77 C HETATM 61 CZ2 DTR A 4 2.927 5.221 -6.299 1.00 0.77 C HETATM 62 CH2 DTR A 4 2.179 6.368 -5.983 1.00 1.20 C HETATM 63 CZ3 DTR A 4 0.890 6.234 -5.435 1.00 1.74 C HETATM 64 CE3 DTR A 4 0.343 4.955 -5.208 1.00 1.33 C HETATM 65 CD2 DTR A 4 1.051 3.785 -5.551 1.00 0.45 C HETATM 66 C DTR A 4 0.495 1.607 -2.528 1.00 0.11 C HETATM 67 O DTR A 4 0.547 0.657 -1.752 1.00 0.17 O HETATM 0 HZ3 DTR A 4 0.312 7.123 -5.185 1.00 1.74 H new HETATM 0 HZ2 DTR A 4 3.935 5.314 -6.703 1.00 0.77 H new HETATM 0 HH2 DTR A 4 2.596 7.359 -6.162 1.00 1.20 H new HETATM 0 HE3 DTR A 4 -0.646 4.869 -4.759 1.00 1.33 H new HETATM 0 HE1 DTR A 4 3.741 2.438 -6.651 1.00 1.60 H new HETATM 0 HD1 DTR A 4 2.028 0.654 -5.918 1.00 1.51 H new HETATM 0 HB3 DTR A 4 -0.350 0.595 -5.148 1.00 0.22 H new HETATM 0 HB2 DTR A 4 -1.310 2.025 -5.469 1.00 0.22 H new HETATM 0 HA DTR A 4 -1.097 2.819 -3.282 1.00 0.14 H new ATOM 78 N LYS A 5 1.431 2.556 -2.533 1.00 0.15 N ATOM 79 CA LYS A 5 2.686 2.481 -1.783 1.00 0.16 C ATOM 80 C LYS A 5 2.511 2.647 -0.273 1.00 0.12 C ATOM 81 O LYS A 5 3.479 2.781 0.461 1.00 0.24 O ATOM 82 CB LYS A 5 3.692 3.509 -2.328 1.00 0.24 C ATOM 83 CG LYS A 5 3.097 4.892 -2.627 1.00 0.88 C ATOM 84 CD LYS A 5 2.309 5.559 -1.494 1.00 0.29 C ATOM 85 CE LYS A 5 1.454 6.693 -2.056 1.00 0.90 C ATOM 86 NZ LYS A 5 2.274 7.757 -2.671 1.00 0.87 N ATOM 0 H LYS A 5 1.336 3.418 -3.070 1.00 0.15 H new ATOM 0 HA LYS A 5 3.073 1.473 -1.930 1.00 0.16 H new ATOM 0 HB2 LYS A 5 4.500 3.625 -1.606 1.00 0.24 H new ATOM 0 HB3 LYS A 5 4.135 3.114 -3.242 1.00 0.24 H new ATOM 0 HG2 LYS A 5 3.911 5.558 -2.914 1.00 0.88 H new ATOM 0 HG3 LYS A 5 2.439 4.800 -3.492 1.00 0.88 H new ATOM 0 HD2 LYS A 5 1.675 4.824 -0.998 1.00 0.29 H new ATOM 0 HD3 LYS A 5 2.995 5.947 -0.741 1.00 0.29 H new ATOM 0 HE2 LYS A 5 0.765 6.292 -2.799 1.00 0.90 H new ATOM 0 HE3 LYS A 5 0.848 7.120 -1.257 1.00 0.90 H new ATOM 0 HZ1 LYS A 5 1.667 8.565 -2.916 1.00 0.87 H new ATOM 0 HZ2 LYS A 5 3.005 8.065 -1.998 1.00 0.87 H new ATOM 0 HZ3 LYS A 5 2.728 7.391 -3.532 1.00 0.87 H new ATOM 100 N THR A 6 1.274 2.685 0.208 1.00 0.09 N ATOM 101 CA THR A 6 0.925 2.924 1.597 1.00 0.10 C ATOM 102 C THR A 6 1.716 2.026 2.554 1.00 0.12 C ATOM 103 O THR A 6 2.140 2.482 3.613 1.00 0.27 O ATOM 104 CB THR A 6 -0.595 2.784 1.732 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.020 2.914 3.068 1.00 0.23 O ATOM 106 CG2 THR A 6 -1.101 1.465 1.148 1.00 0.25 C ATOM 0 H THR A 6 0.456 2.544 -0.385 1.00 0.09 H new ATOM 0 HA THR A 6 1.208 3.935 1.890 1.00 0.10 H new ATOM 0 HB THR A 6 -1.027 3.602 1.156 1.00 0.14 H new ATOM 0 HG1 THR A 6 -1.995 2.820 3.112 1.00 0.23 H new ATOM 0 HG21 THR A 6 -2.183 1.407 1.265 1.00 0.25 H new ATOM 0 HG22 THR A 6 -0.847 1.415 0.089 1.00 0.25 H new ATOM 0 HG23 THR A 6 -0.634 0.632 1.673 1.00 0.25 H new ATOM 114 N CYS A 7 1.968 0.769 2.174 1.00 0.14 N ATOM 115 CA CYS A 7 2.933 -0.053 2.891 1.00 0.17 C ATOM 116 C CYS A 7 3.727 -0.911 1.916 1.00 0.21 C ATOM 117 O CYS A 7 4.122 -2.032 2.233 1.00 0.30 O ATOM 118 CB CYS A 7 2.219 -0.902 3.940 1.00 0.20 C ATOM 119 SG CYS A 7 1.255 -2.332 3.364 1.00 0.46 S ATOM 0 H CYS A 7 1.520 0.308 1.382 1.00 0.14 H new ATOM 0 HA CYS A 7 3.641 0.593 3.410 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.969 -1.265 4.643 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.548 -0.249 4.498 1.00 0.20 H new ATOM 124 N THR A 8 3.922 -0.388 0.709 1.00 0.15 N ATOM 125 CA THR A 8 4.534 -1.126 -0.385 1.00 0.16 C ATOM 126 C THR A 8 5.565 -0.245 -1.086 1.00 0.22 C ATOM 127 O THR A 8 5.859 0.842 -0.550 1.00 1.66 O ATOM 128 CB THR A 8 3.456 -1.691 -1.337 1.00 0.15 C ATOM 129 OG1 THR A 8 3.271 -0.892 -2.486 1.00 0.28 O ATOM 130 CG2 THR A 8 2.086 -1.897 -0.686 1.00 0.23 C ATOM 131 OXT THR A 8 5.982 -0.651 -2.194 1.00 1.57 O ATOM 0 H THR A 8 3.657 0.566 0.464 1.00 0.15 H new ATOM 0 HA THR A 8 5.068 -1.993 0.005 1.00 0.16 H new ATOM 0 HB THR A 8 3.857 -2.665 -1.615 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.581 -1.293 -3.055 1.00 0.28 H new ATOM 0 HG21 THR A 8 1.389 -2.296 -1.423 1.00 0.23 H new ATOM 0 HG22 THR A 8 2.179 -2.599 0.143 1.00 0.23 H new ATOM 0 HG23 THR A 8 1.713 -0.943 -0.313 1.00 0.23 H new TER 139 THR A 8