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= -0.0162 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.136 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.172 -3.279 0.785 1.00 0.50 N HETATM 2 CA DPN A 2 3.803 -2.172 1.667 1.00 0.36 C HETATM 3 C DPN A 2 2.361 -1.742 1.412 1.00 0.50 C HETATM 4 O DPN A 2 1.953 -1.718 0.262 1.00 1.36 O HETATM 5 CB DPN A 2 4.098 -2.515 3.129 1.00 0.62 C HETATM 6 CG DPN A 2 5.495 -3.065 3.331 1.00 0.98 C HETATM 7 CD1 DPN A 2 6.603 -2.216 3.172 1.00 1.78 C HETATM 8 CD2 DPN A 2 5.690 -4.434 3.597 1.00 1.76 C HETATM 9 CE1 DPN A 2 7.906 -2.731 3.286 1.00 2.32 C HETATM 10 CE2 DPN A 2 6.994 -4.947 3.711 1.00 2.25 C HETATM 11 CZ DPN A 2 8.102 -4.096 3.556 1.00 2.26 C HETATM 0 HZ DPN A 2 9.113 -4.495 3.645 1.00 2.26 H new HETATM 0 HE2 DPN A 2 7.146 -6.006 3.920 1.00 2.25 H new HETATM 0 HE1 DPN A 2 8.765 -2.071 3.165 1.00 2.32 H new HETATM 0 HD2 DPN A 2 4.831 -5.095 3.714 1.00 1.76 H new HETATM 0 HD1 DPN A 2 6.452 -1.157 2.960 1.00 1.78 H new HETATM 0 HB3 DPN A 2 3.972 -1.621 3.740 1.00 0.62 H new HETATM 0 HB2 DPN A 2 3.370 -3.246 3.480 1.00 0.62 H new HETATM 0 HA DPN A 2 4.423 -1.305 1.437 1.00 0.36 H new ATOM 21 N CYS A 3 1.580 -1.310 2.410 1.00 0.41 N ATOM 22 CA CYS A 3 0.255 -0.775 2.107 1.00 0.35 C ATOM 23 C CYS A 3 0.002 0.519 2.870 1.00 0.34 C ATOM 24 O CYS A 3 -0.796 0.582 3.800 1.00 0.67 O ATOM 25 CB CYS A 3 -0.832 -1.834 2.303 1.00 0.49 C ATOM 26 SG CYS A 3 -2.298 -1.578 1.260 1.00 1.79 S ATOM 0 H CYS A 3 1.833 -1.320 3.398 1.00 0.41 H new ATOM 0 HA CYS A 3 0.216 -0.511 1.050 1.00 0.35 H new ATOM 0 HB2 CYS A 3 -0.412 -2.817 2.089 1.00 0.49 H new ATOM 0 HB3 CYS A 3 -1.138 -1.839 3.349 1.00 0.49 H new ATOM 31 N TYR A 4 0.665 1.583 2.423 1.00 0.29 N ATOM 32 CA TYR A 4 0.634 2.889 3.037 1.00 0.37 C ATOM 33 C TYR A 4 -0.083 3.827 2.079 1.00 0.36 C ATOM 34 O TYR A 4 0.502 4.690 1.436 1.00 0.69 O ATOM 35 CB TYR A 4 2.059 3.331 3.348 1.00 0.53 C ATOM 36 CG TYR A 4 2.115 4.566 4.219 1.00 0.60 C ATOM 37 CD1 TYR A 4 1.467 4.567 5.468 1.00 1.83 C ATOM 38 CD2 TYR A 4 2.799 5.714 3.782 1.00 1.68 C ATOM 39 CE1 TYR A 4 1.493 5.714 6.276 1.00 1.85 C ATOM 40 CE2 TYR A 4 2.846 6.861 4.595 1.00 1.75 C ATOM 41 CZ TYR A 4 2.191 6.864 5.848 1.00 0.81 C ATOM 42 OH TYR A 4 2.228 7.962 6.655 1.00 0.93 O ATOM 0 H TYR A 4 1.257 1.548 1.593 1.00 0.29 H new ATOM 0 HA TYR A 4 0.095 2.887 3.984 1.00 0.37 H new ATOM 0 HB2 TYR A 4 2.586 2.517 3.846 1.00 0.53 H new ATOM 0 HB3 TYR A 4 2.585 3.527 2.414 1.00 0.53 H new ATOM 0 HD1 TYR A 4 0.948 3.682 5.806 1.00 1.83 H new ATOM 0 HD2 TYR A 4 3.290 5.715 2.820 1.00 1.68 H new ATOM 0 HE1 TYR A 4 0.979 5.717 7.226 1.00 1.85 H new ATOM 0 HE2 TYR A 4 3.382 7.738 4.263 1.00 1.75 H new ATOM 0 HH TYR A 4 2.748 8.670 6.220 1.00 0.93 H new HETATM 52 N DTR A 5 -1.379 3.573 1.961 1.00 0.20 N HETATM 53 CA DTR A 5 -2.313 4.386 1.195 1.00 0.17 C HETATM 54 CB DTR A 5 -3.230 5.171 2.146 1.00 0.25 C HETATM 55 CG DTR A 5 -3.877 4.405 3.269 1.00 0.31 C HETATM 56 CD1 DTR A 5 -3.218 3.793 4.279 1.00 0.38 C HETATM 57 NE1 DTR A 5 -4.113 3.246 5.171 1.00 0.46 N HETATM 58 CE2 DTR A 5 -5.413 3.519 4.807 1.00 0.44 C HETATM 59 CZ2 DTR A 5 -6.650 3.242 5.409 1.00 0.51 C HETATM 60 CH2 DTR A 5 -7.826 3.698 4.793 1.00 0.49 C HETATM 61 CZ3 DTR A 5 -7.748 4.406 3.580 1.00 0.42 C HETATM 62 CE3 DTR A 5 -6.501 4.677 2.986 1.00 0.35 C HETATM 63 CD2 DTR A 5 -5.296 4.247 3.584 1.00 0.36 C HETATM 64 C DTR A 5 -3.095 3.520 0.218 1.00 0.15 C HETATM 65 O DTR A 5 -3.357 3.940 -0.902 1.00 0.19 O HETATM 0 HZ3 DTR A 5 -8.662 4.748 3.095 1.00 0.42 H new HETATM 0 HZ2 DTR A 5 -6.697 2.680 6.342 1.00 0.51 H new HETATM 0 HH2 DTR A 5 -8.795 3.504 5.253 1.00 0.49 H new HETATM 0 HE3 DTR A 5 -6.465 5.229 2.047 1.00 0.35 H new HETATM 0 HE1 DTR A 5 -3.847 2.708 5.996 1.00 0.46 H new HETATM 0 HD1 DTR A 5 -2.133 3.740 4.373 1.00 0.38 H new HETATM 0 HB3 DTR A 5 -2.648 5.983 2.583 1.00 0.25 H new HETATM 0 HB2 DTR A 5 -4.020 5.629 1.551 1.00 0.25 H new HETATM 0 HA DTR A 5 -1.759 5.114 0.601 1.00 0.17 H new ATOM 76 N LYS A 6 -3.400 2.281 0.610 1.00 0.22 N ATOM 77 CA LYS A 6 -3.955 1.253 -0.262 1.00 0.28 C ATOM 78 C LYS A 6 -3.066 0.960 -1.468 1.00 0.23 C ATOM 79 O LYS A 6 -3.518 0.332 -2.418 1.00 0.31 O ATOM 80 CB LYS A 6 -5.396 1.585 -0.677 1.00 0.38 C ATOM 81 CG LYS A 6 -6.294 1.914 0.518 1.00 0.41 C ATOM 82 CD LYS A 6 -6.119 0.895 1.648 1.00 0.55 C ATOM 83 CE LYS A 6 -7.239 1.110 2.667 1.00 0.68 C ATOM 84 NZ LYS A 6 -7.078 0.254 3.861 1.00 1.34 N ATOM 0 H LYS A 6 -3.263 1.960 1.569 1.00 0.22 H new ATOM 0 HA LYS A 6 -3.986 0.333 0.321 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -5.386 2.432 -1.363 1.00 0.38 H new ATOM 0 HB3 LYS A 6 -5.817 0.739 -1.221 1.00 0.38 H new ATOM 0 HG2 LYS A 6 -6.059 2.912 0.887 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -7.336 1.929 0.198 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -6.155 -0.120 1.253 1.00 0.55 H new ATOM 0 HD3 LYS A 6 -5.145 1.018 2.122 1.00 0.55 H new ATOM 0 HE2 LYS A 6 -7.255 2.156 2.972 1.00 0.68 H new ATOM 0 HE3 LYS A 6 -8.200 0.900 2.198 1.00 0.68 H new ATOM 0 HZ1 LYS A 6 -7.859 0.433 4.524 1.00 1.34 H new ATOM 0 HZ2 LYS A 6 -7.089 -0.746 3.575 1.00 1.34 H new ATOM 0 HZ3 LYS A 6 -6.173 0.472 4.325 1.00 1.34 H new ATOM 98 N THR A 7 -1.790 1.349 -1.413 1.00 0.12 N ATOM 99 CA THR A 7 -0.845 1.022 -2.470 1.00 0.14 C ATOM 100 C THR A 7 -0.663 -0.489 -2.603 1.00 0.15 C ATOM 101 O THR A 7 -0.587 -0.966 -3.728 1.00 0.29 O ATOM 102 CB THR A 7 0.440 1.822 -2.254 1.00 0.16 C ATOM 103 OG1 THR A 7 1.328 1.725 -3.341 1.00 0.27 O ATOM 104 CG2 THR A 7 1.125 1.326 -0.993 1.00 0.22 C ATOM 0 H THR A 7 -1.393 1.891 -0.645 1.00 0.12 H new ATOM 0 HA THR A 7 -1.232 1.323 -3.444 1.00 0.14 H new ATOM 0 HB THR A 7 0.164 2.872 -2.159 1.00 0.16 H new ATOM 0 HG1 THR A 7 2.132 2.254 -3.155 1.00 0.27 H new ATOM 0 HG21 THR A 7 2.043 1.891 -0.831 1.00 0.22 H new ATOM 0 HG22 THR A 7 0.460 1.462 -0.140 1.00 0.22 H new ATOM 0 HG23 THR A 7 1.365 0.268 -1.101 1.00 0.22 H new ATOM 112 N CYS A 8 -0.624 -1.210 -1.471 1.00 0.14 N ATOM 113 CA CYS A 8 -0.436 -2.655 -1.354 1.00 0.16 C ATOM 114 C CYS A 8 0.456 -3.183 -2.477 1.00 0.17 C ATOM 115 O CYS A 8 -0.034 -3.802 -3.419 1.00 0.30 O ATOM 116 CB CYS A 8 -1.795 -3.341 -1.300 1.00 0.23 C ATOM 117 SG CYS A 8 -2.617 -3.378 0.332 1.00 0.39 S ATOM 0 H CYS A 8 -0.730 -0.766 -0.559 1.00 0.14 H new ATOM 0 HA CYS A 8 0.085 -2.885 -0.425 1.00 0.16 H new ATOM 0 HB2 CYS A 8 -2.459 -2.842 -2.006 1.00 0.23 H new ATOM 0 HB3 CYS A 8 -1.674 -4.368 -1.646 1.00 0.23 H new ATOM 122 N THR A 9 1.743 -2.850 -2.360 1.00 0.18 N ATOM 123 CA THR A 9 2.764 -3.018 -3.377 1.00 0.19 C ATOM 124 C THR A 9 3.214 -4.479 -3.520 1.00 0.52 C ATOM 125 O THR A 9 2.359 -5.379 -3.417 1.00 2.17 O ATOM 126 CB THR A 9 3.945 -2.077 -3.061 1.00 0.68 C ATOM 127 OG1 THR A 9 4.786 -2.581 -2.046 1.00 1.53 O ATOM 128 CG2 THR A 9 3.547 -0.673 -2.626 1.00 0.38 C ATOM 129 OXT THR A 9 4.440 -4.678 -3.691 1.00 1.97 O ATOM 0 H THR A 9 2.113 -2.434 -1.505 1.00 0.18 H new ATOM 0 HA THR A 9 2.341 -2.749 -4.345 1.00 0.19 H new ATOM 0 HB THR A 9 4.461 -2.023 -4.019 1.00 0.68 H new ATOM 0 HG1 THR A 9 5.518 -1.950 -1.885 1.00 1.53 H new ATOM 0 HG21 THR A 9 4.444 -0.086 -2.426 1.00 0.38 H new ATOM 0 HG22 THR A 9 2.970 -0.196 -3.419 1.00 0.38 H new ATOM 0 HG23 THR A 9 2.942 -0.730 -1.721 1.00 0.38 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.308 -5.583 -0.036 1.00 1.23 C HETATM 139 CB1 CH4 A 0 5.758 -5.963 0.319 1.00 1.46 C HETATM 140 NG1 CH4 A 0 6.701 -4.831 0.443 1.00 1.38 N HETATM 141 CD1 CH4 A 0 7.057 -4.217 -0.846 1.00 1.36 C HETATM 142 CE1 CH4 A 0 8.449 -4.670 -1.271 1.00 2.19 C HETATM 143 NZ1 CH4 A 0 8.495 -6.137 -1.290 1.00 3.01 N HETATM 144 CB2 CH4 A 0 3.582 -6.937 0.077 1.00 1.68 C HETATM 145 NG2 CH4 A 0 2.145 -6.852 -0.245 1.00 1.82 N HETATM 146 CD2 CH4 A 0 1.870 -7.491 -1.538 1.00 2.54 C HETATM 147 CE2 CH4 A 0 1.626 -8.986 -1.373 1.00 3.35 C HETATM 148 NZ2 CH4 A 0 1.473 -9.628 -2.688 1.00 4.49 N HETATM 149 C CH4 A 0 3.704 -4.523 0.895 1.00 0.91 C HETATM 150 O CH4 A 0 2.844 -4.826 1.720 1.00 1.14 O HETATM 0 HZ22 CH4 A 0 1.303 -10.632 -2.749 1.00 4.49 H new HETATM 0 HZ21 CH4 A 0 1.537 -9.069 -3.539 1.00 4.49 H new HETATM 0 HZ12 CH4 A 0 9.356 -6.617 -1.553 1.00 3.01 H new HETATM 0 HZ11 CH4 A 0 7.666 -6.677 -1.040 1.00 3.01 H new HETATM 0 HE23 CH4 A 0 2.458 -9.440 -0.834 1.00 3.35 H new HETATM 0 HE22 CH4 A 0 0.730 -9.151 -0.774 1.00 3.35 H new HETATM 0 HE13 CH4 A 0 8.688 -4.274 -2.258 1.00 2.19 H new HETATM 0 HE12 CH4 A 0 9.198 -4.280 -0.582 1.00 2.19 H new HETATM 0 HD23 CH4 A 0 0.998 -7.026 -1.998 1.00 2.54 H new HETATM 0 HD22 CH4 A 0 2.711 -7.329 -2.213 1.00 2.54 H new HETATM 0 HD13 CH4 A 0 6.327 -4.496 -1.605 1.00 1.36 H new HETATM 0 HD12 CH4 A 0 7.029 -3.131 -0.761 1.00 1.36 H new HETATM 0 HB23 CH4 A 0 4.057 -7.654 -0.593 1.00 1.68 H new HETATM 0 HB22 CH4 A 0 3.699 -7.322 1.090 1.00 1.68 H new HETATM 0 HB13 CH4 A 0 5.751 -6.512 1.261 1.00 1.46 H new HETATM 0 HB12 CH4 A 0 6.134 -6.644 -0.444 1.00 1.46 H new HETATM 0 HG2 CH4 A 0 1.441 -6.411 0.347 1.00 1.82 H new HETATM 0 HG1 CH4 A 0 7.070 -4.507 1.337 1.00 1.38 H new HETATM 0 HA CH4 A 0 4.226 -5.115 -1.017 1.00 1.23 H new