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 -110:sc= 0.486 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.580 -4.951 3.507 1.00 1.28 N HETATM 2 CA DPN A 1 -4.655 -4.374 2.153 1.00 0.41 C HETATM 3 C DPN A 1 -3.815 -3.105 2.157 1.00 0.32 C HETATM 4 O DPN A 1 -3.800 -2.436 3.183 1.00 0.82 O HETATM 5 CB DPN A 1 -4.253 -5.401 1.081 1.00 1.90 C HETATM 6 CG DPN A 1 -4.734 -5.037 -0.311 1.00 3.96 C HETATM 7 CD1 DPN A 1 -6.111 -4.854 -0.544 1.00 5.51 C HETATM 8 CD2 DPN A 1 -3.820 -4.865 -1.372 1.00 5.13 C HETATM 9 CE1 DPN A 1 -6.570 -4.488 -1.820 1.00 7.84 C HETATM 10 CE2 DPN A 1 -4.281 -4.489 -2.645 1.00 7.33 C HETATM 11 CZ DPN A 1 -5.656 -4.300 -2.870 1.00 8.62 C HETATM 0 HZ DPN A 1 -6.012 -4.008 -3.858 1.00 8.62 H new HETATM 0 HE2 DPN A 1 -3.571 -4.344 -3.460 1.00 7.33 H new HETATM 0 HE1 DPN A 1 -7.637 -4.350 -1.996 1.00 7.84 H new HETATM 0 HD2 DPN A 1 -2.755 -5.024 -1.204 1.00 5.13 H new HETATM 0 HD1 DPN A 1 -6.823 -4.997 0.269 1.00 5.51 H new HETATM 0 HB3 DPN A 1 -3.167 -5.497 1.069 1.00 1.90 H new HETATM 0 HB2 DPN A 1 -4.656 -6.376 1.353 1.00 1.90 H new HETATM 0 HA DPN A 1 -5.678 -4.107 1.887 1.00 0.41 H new HETATM 0 H2 DPN A 1 -5.078 -5.815 3.722 1.00 1.28 H new HETATM 0 H DPN A 1 -4.030 -4.487 4.229 1.00 1.28 H new ATOM 23 N CYS A 2 -3.127 -2.774 1.066 1.00 0.28 N ATOM 24 CA CYS A 2 -2.251 -1.626 0.961 1.00 0.19 C ATOM 25 C CYS A 2 -2.350 -1.181 -0.489 1.00 0.28 C ATOM 26 O CYS A 2 -1.518 -1.526 -1.323 1.00 0.40 O ATOM 27 CB CYS A 2 -0.829 -2.017 1.374 1.00 0.29 C ATOM 28 SG CYS A 2 -0.622 -2.120 3.170 1.00 0.57 S ATOM 0 H CYS A 2 -3.171 -3.321 0.206 1.00 0.28 H new ATOM 0 HA CYS A 2 -2.531 -0.807 1.624 1.00 0.19 H new ATOM 0 HB2 CYS A 2 -0.578 -2.980 0.928 1.00 0.29 H new ATOM 0 HB3 CYS A 2 -0.126 -1.287 0.973 1.00 0.29 H new ATOM 33 N TYR A 3 -3.444 -0.487 -0.802 1.00 0.30 N ATOM 34 CA TYR A 3 -3.740 -0.056 -2.152 1.00 0.42 C ATOM 35 C TYR A 3 -2.822 1.115 -2.488 1.00 0.45 C ATOM 36 O TYR A 3 -3.125 2.265 -2.183 1.00 0.92 O ATOM 37 CB TYR A 3 -5.227 0.318 -2.235 1.00 0.64 C ATOM 38 CG TYR A 3 -5.796 0.639 -3.607 1.00 0.92 C ATOM 39 CD1 TYR A 3 -5.004 0.648 -4.775 1.00 1.80 C ATOM 40 CD2 TYR A 3 -7.170 0.930 -3.702 1.00 2.38 C ATOM 41 CE1 TYR A 3 -5.580 0.967 -6.017 1.00 1.91 C ATOM 42 CE2 TYR A 3 -7.756 1.240 -4.942 1.00 2.65 C ATOM 43 CZ TYR A 3 -6.957 1.265 -6.107 1.00 1.60 C ATOM 44 OH TYR A 3 -7.498 1.575 -7.318 1.00 1.94 O ATOM 0 H TYR A 3 -4.148 -0.211 -0.117 1.00 0.30 H new ATOM 0 HA TYR A 3 -3.560 -0.846 -2.881 1.00 0.42 H new ATOM 0 HB2 TYR A 3 -5.805 -0.506 -1.816 1.00 0.64 H new ATOM 0 HB3 TYR A 3 -5.392 1.182 -1.592 1.00 0.64 H new ATOM 0 HD1 TYR A 3 -3.952 0.409 -4.714 1.00 1.80 H new ATOM 0 HD2 TYR A 3 -7.781 0.915 -2.812 1.00 2.38 H new ATOM 0 HE1 TYR A 3 -4.967 0.984 -6.906 1.00 1.91 H new ATOM 0 HE2 TYR A 3 -8.812 1.458 -5.004 1.00 2.65 H new ATOM 0 HH TYR A 3 -8.456 1.754 -7.212 1.00 1.94 H new HETATM 54 N DTR A 4 -1.678 0.820 -3.104 1.00 0.22 N HETATM 55 CA DTR A 4 -0.710 1.824 -3.490 1.00 0.18 C HETATM 56 CB DTR A 4 -0.475 1.782 -5.000 1.00 0.31 C HETATM 57 CG DTR A 4 0.183 3.011 -5.532 1.00 1.00 C HETATM 58 CD1 DTR A 4 -0.216 4.262 -5.235 1.00 3.30 C HETATM 59 NE1 DTR A 4 0.518 5.165 -5.965 1.00 3.40 N HETATM 60 CE2 DTR A 4 1.504 4.545 -6.703 1.00 1.33 C HETATM 61 CZ2 DTR A 4 2.503 5.025 -7.563 1.00 1.35 C HETATM 62 CH2 DTR A 4 3.357 4.105 -8.193 1.00 3.04 C HETATM 63 CZ3 DTR A 4 3.197 2.727 -7.957 1.00 4.47 C HETATM 64 CE3 DTR A 4 2.189 2.260 -7.094 1.00 3.43 C HETATM 65 CD2 DTR A 4 1.313 3.154 -6.448 1.00 1.02 C HETATM 66 C DTR A 4 0.571 1.599 -2.708 1.00 0.23 C HETATM 67 O DTR A 4 0.705 0.591 -2.022 1.00 0.32 O HETATM 0 HZ3 DTR A 4 3.860 2.015 -8.448 1.00 4.47 H new HETATM 0 HZ2 DTR A 4 2.615 6.095 -7.739 1.00 1.35 H new HETATM 0 HH2 DTR A 4 4.141 4.457 -8.863 1.00 3.04 H new HETATM 0 HE3 DTR A 4 2.084 1.189 -6.922 1.00 3.43 H new HETATM 0 HE1 DTR A 4 0.354 6.172 -5.962 1.00 3.40 H new HETATM 0 HD1 DTR A 4 -1.001 4.519 -4.524 1.00 3.30 H new HETATM 0 HB3 DTR A 4 0.142 0.916 -5.240 1.00 0.31 H new HETATM 0 HB2 DTR A 4 -1.431 1.643 -5.505 1.00 0.31 H new HETATM 0 HA DTR A 4 -1.086 2.819 -3.255 1.00 0.18 H new ATOM 78 N LYS A 5 1.487 2.569 -2.722 1.00 0.25 N ATOM 79 CA LYS A 5 2.722 2.473 -1.944 1.00 0.21 C ATOM 80 C LYS A 5 2.499 2.606 -0.429 1.00 0.19 C ATOM 81 O LYS A 5 3.439 2.704 0.346 1.00 0.29 O ATOM 82 CB LYS A 5 3.782 3.445 -2.487 1.00 0.30 C ATOM 83 CG LYS A 5 3.803 4.841 -1.848 1.00 0.78 C ATOM 84 CD LYS A 5 2.469 5.589 -1.862 1.00 0.41 C ATOM 85 CE LYS A 5 2.163 6.139 -3.254 1.00 1.01 C ATOM 86 NZ LYS A 5 0.948 6.979 -3.227 1.00 1.62 N ATOM 0 H LYS A 5 1.397 3.429 -3.263 1.00 0.25 H new ATOM 0 HA LYS A 5 3.108 1.462 -2.074 1.00 0.21 H new ATOM 0 HB2 LYS A 5 4.764 2.991 -2.355 1.00 0.30 H new ATOM 0 HB3 LYS A 5 3.626 3.560 -3.560 1.00 0.30 H new ATOM 0 HG2 LYS A 5 4.135 4.744 -0.814 1.00 0.78 H new ATOM 0 HG3 LYS A 5 4.546 5.448 -2.366 1.00 0.78 H new ATOM 0 HD2 LYS A 5 1.669 4.918 -1.548 1.00 0.41 H new ATOM 0 HD3 LYS A 5 2.500 6.407 -1.143 1.00 0.41 H new ATOM 0 HE2 LYS A 5 3.009 6.725 -3.613 1.00 1.01 H new ATOM 0 HE3 LYS A 5 2.026 5.315 -3.954 1.00 1.01 H new ATOM 0 HZ1 LYS A 5 0.757 7.343 -4.182 1.00 1.62 H new ATOM 0 HZ2 LYS A 5 0.139 6.410 -2.905 1.00 1.62 H new ATOM 0 HZ3 LYS A 5 1.092 7.776 -2.575 1.00 1.62 H new ATOM 100 N THR A 6 1.244 2.645 0.020 1.00 0.20 N ATOM 101 CA THR A 6 0.849 2.960 1.383 1.00 0.23 C ATOM 102 C THR A 6 1.569 2.110 2.428 1.00 0.22 C ATOM 103 O THR A 6 1.797 2.595 3.532 1.00 0.35 O ATOM 104 CB THR A 6 -0.673 2.830 1.491 1.00 0.25 C ATOM 105 OG1 THR A 6 -1.134 2.963 2.819 1.00 0.29 O ATOM 106 CG2 THR A 6 -1.142 1.487 0.937 1.00 0.35 C ATOM 0 H THR A 6 0.446 2.449 -0.585 1.00 0.20 H new ATOM 0 HA THR A 6 1.149 3.985 1.602 1.00 0.23 H new ATOM 0 HB THR A 6 -1.092 3.645 0.901 1.00 0.25 H new ATOM 0 HG1 THR A 6 -2.110 2.874 2.837 1.00 0.29 H new ATOM 0 HG21 THR A 6 -2.226 1.416 1.024 1.00 0.35 H new ATOM 0 HG22 THR A 6 -0.856 1.406 -0.112 1.00 0.35 H new ATOM 0 HG23 THR A 6 -0.679 0.678 1.503 1.00 0.35 H new ATOM 114 N CYS A 7 1.896 0.857 2.106 1.00 0.17 N ATOM 115 CA CYS A 7 2.816 0.072 2.918 1.00 0.24 C ATOM 116 C CYS A 7 3.701 -0.806 2.040 1.00 0.27 C ATOM 117 O CYS A 7 4.220 -1.821 2.495 1.00 0.44 O ATOM 118 CB CYS A 7 2.051 -0.759 3.953 1.00 0.29 C ATOM 119 SG CYS A 7 1.372 -2.379 3.460 1.00 0.46 S ATOM 0 H CYS A 7 1.535 0.367 1.287 1.00 0.17 H new ATOM 0 HA CYS A 7 3.468 0.758 3.460 1.00 0.24 H new ATOM 0 HB2 CYS A 7 2.718 -0.925 4.799 1.00 0.29 H new ATOM 0 HB3 CYS A 7 1.222 -0.151 4.315 1.00 0.29 H new ATOM 124 N THR A 8 3.831 -0.432 0.769 1.00 0.20 N ATOM 125 CA THR A 8 4.407 -1.286 -0.257 1.00 0.29 C ATOM 126 C THR A 8 5.579 -0.573 -0.921 1.00 0.45 C ATOM 127 O THR A 8 6.502 -1.292 -1.361 1.00 1.89 O ATOM 128 CB THR A 8 3.322 -1.756 -1.244 1.00 0.20 C ATOM 129 OG1 THR A 8 3.089 -0.839 -2.289 1.00 0.25 O ATOM 130 CG2 THR A 8 1.973 -2.004 -0.561 1.00 0.23 C ATOM 131 OXT THR A 8 5.550 0.680 -0.936 1.00 1.41 O ATOM 0 H THR A 8 3.536 0.481 0.423 1.00 0.20 H new ATOM 0 HA THR A 8 4.809 -2.194 0.192 1.00 0.29 H new ATOM 0 HB THR A 8 3.722 -2.686 -1.648 1.00 0.20 H new ATOM 0 HG1 THR A 8 2.211 -0.421 -2.168 1.00 0.25 H new ATOM 0 HG21 THR A 8 1.245 -2.333 -1.302 1.00 0.23 H new ATOM 0 HG22 THR A 8 2.088 -2.774 0.202 1.00 0.23 H new ATOM 0 HG23 THR A 8 1.626 -1.081 -0.096 1.00 0.23 H new TER 139 THR A 8