USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 hydrogens (38 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 2 DPN H2 : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 2 DPN H : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 0 CH4 H : A 0 CH4 C : A 2 DPN N :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -126:sc= -1.21 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.074 -3.110 0.873 1.00 0.42 N HETATM 2 CA DPN A 2 3.610 -2.110 1.836 1.00 0.31 C HETATM 3 C DPN A 2 2.217 -1.604 1.470 1.00 0.42 C HETATM 4 O DPN A 2 1.957 -1.338 0.304 1.00 1.21 O HETATM 5 CB DPN A 2 3.709 -2.629 3.282 1.00 0.70 C HETATM 6 CG DPN A 2 4.953 -3.438 3.597 1.00 0.93 C HETATM 7 CD1 DPN A 2 6.220 -2.824 3.627 1.00 1.50 C HETATM 8 CD2 DPN A 2 4.841 -4.821 3.833 1.00 1.82 C HETATM 9 CE1 DPN A 2 7.367 -3.594 3.896 1.00 1.90 C HETATM 10 CE2 DPN A 2 5.986 -5.590 4.093 1.00 2.23 C HETATM 11 CZ DPN A 2 7.251 -4.977 4.123 1.00 1.98 C HETATM 0 HZ DPN A 2 8.141 -5.573 4.322 1.00 1.98 H new HETATM 0 HE2 DPN A 2 5.895 -6.661 4.271 1.00 2.23 H new HETATM 0 HE1 DPN A 2 8.347 -3.118 3.928 1.00 1.90 H new HETATM 0 HD2 DPN A 2 3.861 -5.297 3.814 1.00 1.82 H new HETATM 0 HD1 DPN A 2 6.312 -1.754 3.442 1.00 1.50 H new HETATM 0 HB3 DPN A 2 3.669 -1.776 3.960 1.00 0.70 H new HETATM 0 HB2 DPN A 2 2.833 -3.244 3.491 1.00 0.70 H new HETATM 0 HA DPN A 2 4.275 -1.248 1.784 1.00 0.31 H new ATOM 21 N CYS A 3 1.333 -1.366 2.442 1.00 0.35 N ATOM 22 CA CYS A 3 -0.029 -0.919 2.180 1.00 0.24 C ATOM 23 C CYS A 3 -0.218 0.527 2.643 1.00 0.26 C ATOM 24 O CYS A 3 -1.201 0.871 3.296 1.00 0.56 O ATOM 25 CB CYS A 3 -1.012 -1.888 2.837 1.00 0.40 C ATOM 26 SG CYS A 3 -1.326 -3.453 1.962 1.00 1.39 S ATOM 0 H CYS A 3 1.546 -1.479 3.433 1.00 0.35 H new ATOM 0 HA CYS A 3 -0.227 -0.924 1.108 1.00 0.24 H new ATOM 0 HB2 CYS A 3 -0.641 -2.124 3.834 1.00 0.40 H new ATOM 0 HB3 CYS A 3 -1.964 -1.373 2.964 1.00 0.40 H new ATOM 31 N TYR A 4 0.710 1.409 2.270 1.00 0.17 N ATOM 32 CA TYR A 4 0.745 2.763 2.778 1.00 0.25 C ATOM 33 C TYR A 4 0.009 3.648 1.785 1.00 0.27 C ATOM 34 O TYR A 4 0.581 4.194 0.850 1.00 0.62 O ATOM 35 CB TYR A 4 2.191 3.194 3.032 1.00 0.35 C ATOM 36 CG TYR A 4 2.283 4.416 3.916 1.00 0.43 C ATOM 37 CD1 TYR A 4 1.897 4.321 5.267 1.00 1.91 C ATOM 38 CD2 TYR A 4 2.743 5.640 3.400 1.00 1.95 C ATOM 39 CE1 TYR A 4 1.977 5.445 6.103 1.00 1.94 C ATOM 40 CE2 TYR A 4 2.836 6.767 4.235 1.00 1.99 C ATOM 41 CZ TYR A 4 2.455 6.673 5.595 1.00 0.61 C ATOM 42 OH TYR A 4 2.546 7.751 6.425 1.00 0.71 O ATOM 0 H TYR A 4 1.455 1.196 1.607 1.00 0.17 H new ATOM 0 HA TYR A 4 0.243 2.846 3.742 1.00 0.25 H new ATOM 0 HB2 TYR A 4 2.736 2.372 3.496 1.00 0.35 H new ATOM 0 HB3 TYR A 4 2.678 3.401 2.079 1.00 0.35 H new ATOM 0 HD1 TYR A 4 1.539 3.381 5.660 1.00 1.91 H new ATOM 0 HD2 TYR A 4 3.025 5.715 2.360 1.00 1.95 H new ATOM 0 HE1 TYR A 4 1.673 5.371 7.137 1.00 1.94 H new ATOM 0 HE2 TYR A 4 3.198 7.704 3.839 1.00 1.99 H new ATOM 0 HH TYR A 4 2.893 8.520 5.926 1.00 0.71 H new HETATM 52 N DTR A 5 -1.306 3.697 1.968 1.00 0.19 N HETATM 53 CA DTR A 5 -2.243 4.450 1.146 1.00 0.14 C HETATM 54 CB DTR A 5 -3.162 5.298 2.038 1.00 0.24 C HETATM 55 CG DTR A 5 -3.808 4.623 3.220 1.00 0.28 C HETATM 56 CD1 DTR A 5 -3.148 4.114 4.286 1.00 0.36 C HETATM 57 NE1 DTR A 5 -4.041 3.633 5.217 1.00 0.41 N HETATM 58 CE2 DTR A 5 -5.341 3.848 4.820 1.00 0.38 C HETATM 59 CZ2 DTR A 5 -6.577 3.592 5.432 1.00 0.42 C HETATM 60 CH2 DTR A 5 -7.758 3.938 4.756 1.00 0.42 C HETATM 61 CZ3 DTR A 5 -7.684 4.526 3.481 1.00 0.40 C HETATM 62 CE3 DTR A 5 -6.435 4.789 2.884 1.00 0.33 C HETATM 63 CD2 DTR A 5 -5.227 4.459 3.535 1.00 0.31 C HETATM 64 C DTR A 5 -3.028 3.503 0.251 1.00 0.11 C HETATM 65 O DTR A 5 -3.388 3.860 -0.865 1.00 0.19 O HETATM 0 HZ3 DTR A 5 -8.601 4.781 2.950 1.00 0.40 H new HETATM 0 HZ2 DTR A 5 -6.620 3.131 6.419 1.00 0.42 H new HETATM 0 HH2 DTR A 5 -8.728 3.752 5.218 1.00 0.42 H new HETATM 0 HE3 DTR A 5 -6.401 5.257 1.900 1.00 0.33 H new HETATM 0 HE1 DTR A 5 -3.773 3.176 6.089 1.00 0.41 H new HETATM 0 HD1 DTR A 5 -2.064 4.088 4.392 1.00 0.36 H new HETATM 0 HB3 DTR A 5 -2.582 6.143 2.410 1.00 0.24 H new HETATM 0 HB2 DTR A 5 -3.954 5.707 1.411 1.00 0.24 H new HETATM 0 HA DTR A 5 -1.695 5.134 0.498 1.00 0.14 H new ATOM 76 N LYS A 6 -3.242 2.268 0.714 1.00 0.16 N ATOM 77 CA LYS A 6 -3.811 1.172 -0.061 1.00 0.23 C ATOM 78 C LYS A 6 -3.003 0.851 -1.318 1.00 0.19 C ATOM 79 O LYS A 6 -3.503 0.166 -2.201 1.00 0.26 O ATOM 80 CB LYS A 6 -5.285 1.428 -0.414 1.00 0.30 C ATOM 81 CG LYS A 6 -6.128 1.872 0.781 1.00 0.31 C ATOM 82 CD LYS A 6 -5.855 1.012 2.017 1.00 0.42 C ATOM 83 CE LYS A 6 -6.937 1.297 3.062 1.00 0.52 C ATOM 84 NZ LYS A 6 -7.776 0.112 3.345 1.00 0.98 N ATOM 0 H LYS A 6 -3.015 1.999 1.671 1.00 0.16 H new ATOM 0 HA LYS A 6 -3.761 0.295 0.584 1.00 0.23 H new ATOM 0 HB2 LYS A 6 -5.338 2.192 -1.190 1.00 0.30 H new ATOM 0 HB3 LYS A 6 -5.714 0.518 -0.833 1.00 0.30 H new ATOM 0 HG2 LYS A 6 -5.914 2.916 1.010 1.00 0.31 H new ATOM 0 HG3 LYS A 6 -7.185 1.813 0.523 1.00 0.31 H new ATOM 0 HD2 LYS A 6 -5.857 -0.045 1.750 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -4.869 1.237 2.423 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -6.466 1.634 3.986 1.00 0.52 H new ATOM 0 HE3 LYS A 6 -7.571 2.112 2.712 1.00 0.52 H new ATOM 0 HZ1 LYS A 6 -8.493 0.356 4.058 1.00 0.98 H new ATOM 0 HZ2 LYS A 6 -8.248 -0.196 2.471 1.00 0.98 H new ATOM 0 HZ3 LYS A 6 -7.178 -0.659 3.705 1.00 0.98 H new ATOM 98 N THR A 7 -1.745 1.291 -1.379 1.00 0.11 N ATOM 99 CA THR A 7 -0.848 0.957 -2.477 1.00 0.12 C ATOM 100 C THR A 7 -0.670 -0.561 -2.577 1.00 0.13 C ATOM 101 O THR A 7 -0.714 -1.114 -3.670 1.00 0.26 O ATOM 102 CB THR A 7 0.435 1.775 -2.302 1.00 0.14 C ATOM 103 OG1 THR A 7 1.236 1.737 -3.459 1.00 0.19 O ATOM 104 CG2 THR A 7 1.215 1.254 -1.115 1.00 0.16 C ATOM 0 H THR A 7 -1.323 1.888 -0.667 1.00 0.11 H new ATOM 0 HA THR A 7 -1.257 1.233 -3.449 1.00 0.12 H new ATOM 0 HB THR A 7 0.152 2.813 -2.128 1.00 0.14 H new ATOM 0 HG1 THR A 7 2.045 2.270 -3.314 1.00 0.19 H new ATOM 0 HG21 THR A 7 2.127 1.839 -0.994 1.00 0.16 H new ATOM 0 HG22 THR A 7 0.607 1.339 -0.214 1.00 0.16 H new ATOM 0 HG23 THR A 7 1.474 0.208 -1.280 1.00 0.16 H new ATOM 112 N CYS A 8 -0.524 -1.216 -1.419 1.00 0.16 N ATOM 113 CA CYS A 8 -0.288 -2.642 -1.231 1.00 0.15 C ATOM 114 C CYS A 8 0.602 -3.199 -2.330 1.00 0.14 C ATOM 115 O CYS A 8 0.160 -3.986 -3.163 1.00 0.21 O ATOM 116 CB CYS A 8 -1.615 -3.369 -1.121 1.00 0.20 C ATOM 117 SG CYS A 8 -2.558 -2.984 0.387 1.00 0.36 S ATOM 0 H CYS A 8 -0.572 -0.722 -0.528 1.00 0.16 H new ATOM 0 HA CYS A 8 0.252 -2.801 -0.298 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.225 -3.121 -1.990 1.00 0.20 H new ATOM 0 HB3 CYS A 8 -1.432 -4.443 -1.156 1.00 0.20 H new ATOM 122 N THR A 9 1.845 -2.726 -2.311 1.00 0.16 N ATOM 123 CA THR A 9 2.764 -2.819 -3.424 1.00 0.18 C ATOM 124 C THR A 9 3.046 -4.263 -3.828 1.00 0.60 C ATOM 125 O THR A 9 2.961 -4.557 -5.039 1.00 1.87 O ATOM 126 CB THR A 9 4.050 -2.084 -3.056 1.00 0.71 C ATOM 127 OG1 THR A 9 4.655 -2.692 -1.937 1.00 1.58 O ATOM 128 CG2 THR A 9 3.833 -0.613 -2.714 1.00 0.36 C ATOM 129 OXT THR A 9 3.451 -5.017 -2.915 1.00 1.34 O ATOM 0 H THR A 9 2.244 -2.257 -1.498 1.00 0.16 H new ATOM 0 HA THR A 9 2.306 -2.351 -4.295 1.00 0.18 H new ATOM 0 HB THR A 9 4.683 -2.142 -3.941 1.00 0.71 H new ATOM 0 HG1 THR A 9 4.812 -2.018 -1.243 1.00 1.58 H new ATOM 0 HG21 THR A 9 4.789 -0.153 -2.462 1.00 0.36 H new ATOM 0 HG22 THR A 9 3.398 -0.100 -3.572 1.00 0.36 H new ATOM 0 HG23 THR A 9 3.157 -0.533 -1.863 1.00 0.36 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.498 -5.391 0.054 1.00 1.22 C HETATM 139 CB1 CH4 A 0 5.910 -5.652 0.612 1.00 1.46 C HETATM 140 NG1 CH4 A 0 6.769 -4.461 0.755 1.00 1.39 N HETATM 141 CD1 CH4 A 0 7.168 -3.872 -0.535 1.00 1.39 C HETATM 142 CE1 CH4 A 0 8.623 -3.413 -0.498 1.00 2.60 C HETATM 143 NZ1 CH4 A 0 8.865 -2.533 0.657 1.00 3.91 N HETATM 144 CB2 CH4 A 0 3.856 -6.783 0.092 1.00 1.69 C HETATM 145 NG2 CH4 A 0 2.535 -6.790 -0.556 1.00 1.89 N HETATM 146 CD2 CH4 A 0 1.761 -7.955 -0.099 1.00 2.35 C HETATM 147 CE2 CH4 A 0 2.270 -9.217 -0.781 1.00 3.50 C HETATM 148 NZ2 CH4 A 0 2.223 -9.019 -2.237 1.00 4.18 N HETATM 149 C CH4 A 0 3.671 -4.381 0.866 1.00 0.87 C HETATM 150 O CH4 A 0 2.691 -4.753 1.513 1.00 1.17 O HETATM 0 HZ22 CH4 A 0 2.528 -9.764 -2.863 1.00 4.18 H new HETATM 0 HZ21 CH4 A 0 1.885 -8.137 -2.621 1.00 4.18 H new HETATM 0 HZ12 CH4 A 0 9.795 -2.145 0.816 1.00 3.91 H new HETATM 0 HZ11 CH4 A 0 8.103 -2.312 1.298 1.00 3.91 H new HETATM 0 HE23 CH4 A 0 3.290 -9.434 -0.462 1.00 3.50 H new HETATM 0 HE22 CH4 A 0 1.658 -10.073 -0.496 1.00 3.50 H new HETATM 0 HE13 CH4 A 0 9.281 -4.280 -0.444 1.00 2.60 H new HETATM 0 HE12 CH4 A 0 8.866 -2.885 -1.420 1.00 2.60 H new HETATM 0 HD23 CH4 A 0 1.846 -8.057 0.983 1.00 2.35 H new HETATM 0 HD22 CH4 A 0 0.704 -7.811 -0.324 1.00 2.35 H new HETATM 0 HD13 CH4 A 0 7.034 -4.605 -1.331 1.00 1.39 H new HETATM 0 HD12 CH4 A 0 6.522 -3.026 -0.768 1.00 1.39 H new HETATM 0 HB23 CH4 A 0 4.510 -7.499 -0.406 1.00 1.69 H new HETATM 0 HB22 CH4 A 0 3.756 -7.109 1.127 1.00 1.69 H new HETATM 0 HB13 CH4 A 0 5.813 -6.127 1.588 1.00 1.46 H new HETATM 0 HB12 CH4 A 0 6.413 -6.365 -0.041 1.00 1.46 H new HETATM 0 HG2 CH4 A 0 2.205 -6.092 -1.222 1.00 1.89 H new HETATM 0 HG1 CH4 A 0 7.058 -4.083 1.657 1.00 1.39 H new HETATM 0 HA CH4 A 0 4.541 -4.937 -0.936 1.00 1.22 H new