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 -40:sc= 0.767 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.173 -3.254 0.704 1.00 0.51 N HETATM 2 CA DPN A 2 3.814 -2.093 1.522 1.00 0.39 C HETATM 3 C DPN A 2 2.365 -1.678 1.311 1.00 0.51 C HETATM 4 O DPN A 2 1.957 -1.497 0.175 1.00 1.30 O HETATM 5 CB DPN A 2 4.160 -2.311 2.999 1.00 0.65 C HETATM 6 CG DPN A 2 5.499 -2.970 3.245 1.00 1.01 C HETATM 7 CD1 DPN A 2 5.545 -4.294 3.716 1.00 1.97 C HETATM 8 CD2 DPN A 2 6.691 -2.286 2.950 1.00 3.00 C HETATM 9 CE1 DPN A 2 6.782 -4.936 3.896 1.00 2.16 C HETATM 10 CE2 DPN A 2 7.929 -2.929 3.127 1.00 3.44 C HETATM 11 CZ DPN A 2 7.974 -4.254 3.599 1.00 2.17 C HETATM 0 HZ DPN A 2 8.934 -4.752 3.734 1.00 2.17 H new HETATM 0 HE2 DPN A 2 8.855 -2.401 2.898 1.00 3.44 H new HETATM 0 HE1 DPN A 2 6.817 -5.961 4.265 1.00 2.16 H new HETATM 0 HD2 DPN A 2 6.656 -1.260 2.585 1.00 3.00 H new HETATM 0 HD1 DPN A 2 4.619 -4.823 3.942 1.00 1.97 H new HETATM 0 HB3 DPN A 2 4.146 -1.347 3.507 1.00 0.65 H new HETATM 0 HB2 DPN A 2 3.381 -2.922 3.454 1.00 0.65 H new HETATM 0 HA DPN A 2 4.423 -1.255 1.184 1.00 0.39 H new ATOM 21 N CYS A 3 1.602 -1.402 2.370 1.00 0.40 N ATOM 22 CA CYS A 3 0.215 -0.988 2.258 1.00 0.35 C ATOM 23 C CYS A 3 0.037 0.370 2.937 1.00 0.41 C ATOM 24 O CYS A 3 -0.678 0.495 3.928 1.00 0.82 O ATOM 25 CB CYS A 3 -0.685 -2.056 2.883 1.00 0.54 C ATOM 26 SG CYS A 3 -1.070 -3.548 1.912 1.00 1.53 S ATOM 0 H CYS A 3 1.937 -1.462 3.332 1.00 0.40 H new ATOM 0 HA CYS A 3 -0.067 -0.881 1.211 1.00 0.35 H new ATOM 0 HB2 CYS A 3 -0.219 -2.378 3.814 1.00 0.54 H new ATOM 0 HB3 CYS A 3 -1.629 -1.580 3.147 1.00 0.54 H new ATOM 31 N TYR A 4 0.662 1.411 2.386 1.00 0.21 N ATOM 32 CA TYR A 4 0.665 2.741 2.960 1.00 0.28 C ATOM 33 C TYR A 4 -0.010 3.679 1.969 1.00 0.25 C ATOM 34 O TYR A 4 0.622 4.419 1.226 1.00 0.52 O ATOM 35 CB TYR A 4 2.096 3.153 3.293 1.00 0.43 C ATOM 36 CG TYR A 4 2.159 4.421 4.115 1.00 0.49 C ATOM 37 CD1 TYR A 4 1.604 4.440 5.409 1.00 2.08 C ATOM 38 CD2 TYR A 4 2.736 5.586 3.582 1.00 1.83 C ATOM 39 CE1 TYR A 4 1.616 5.623 6.167 1.00 2.10 C ATOM 40 CE2 TYR A 4 2.762 6.768 4.338 1.00 1.92 C ATOM 41 CZ TYR A 4 2.201 6.796 5.634 1.00 0.76 C ATOM 42 OH TYR A 4 2.223 7.954 6.354 1.00 0.95 O ATOM 0 H TYR A 4 1.187 1.344 1.514 1.00 0.21 H new ATOM 0 HA TYR A 4 0.109 2.777 3.897 1.00 0.28 H new ATOM 0 HB2 TYR A 4 2.585 2.346 3.838 1.00 0.43 H new ATOM 0 HB3 TYR A 4 2.654 3.296 2.368 1.00 0.43 H new ATOM 0 HD1 TYR A 4 1.167 3.542 5.820 1.00 2.08 H new ATOM 0 HD2 TYR A 4 3.160 5.572 2.589 1.00 1.83 H new ATOM 0 HE1 TYR A 4 1.179 5.637 7.155 1.00 2.10 H new ATOM 0 HE2 TYR A 4 3.213 7.659 3.927 1.00 1.92 H new ATOM 0 HH TYR A 4 2.665 8.656 5.832 1.00 0.95 H new HETATM 52 N DTR A 5 -1.332 3.564 1.940 1.00 0.18 N HETATM 53 CA DTR A 5 -2.239 4.402 1.168 1.00 0.13 C HETATM 54 CB DTR A 5 -3.134 5.202 2.125 1.00 0.20 C HETATM 55 CG DTR A 5 -3.808 4.436 3.235 1.00 0.27 C HETATM 56 CD1 DTR A 5 -3.174 3.817 4.258 1.00 0.35 C HETATM 57 NE1 DTR A 5 -4.092 3.247 5.112 1.00 0.46 N HETATM 58 CE2 DTR A 5 -5.381 3.536 4.727 1.00 0.45 C HETATM 59 CZ2 DTR A 5 -6.631 3.255 5.297 1.00 0.53 C HETATM 60 CH2 DTR A 5 -7.791 3.733 4.669 1.00 0.50 C HETATM 61 CZ3 DTR A 5 -7.685 4.458 3.469 1.00 0.41 C HETATM 62 CE3 DTR A 5 -6.424 4.728 2.904 1.00 0.33 C HETATM 63 CD2 DTR A 5 -5.235 4.282 3.518 1.00 0.33 C HETATM 64 C DTR A 5 -3.047 3.549 0.198 1.00 0.14 C HETATM 65 O DTR A 5 -3.317 3.967 -0.921 1.00 0.21 O HETATM 0 HZ3 DTR A 5 -8.587 4.814 2.972 1.00 0.41 H new HETATM 0 HZ2 DTR A 5 -6.701 2.673 6.216 1.00 0.53 H new HETATM 0 HH2 DTR A 5 -8.770 3.543 5.109 1.00 0.50 H new HETATM 0 HE3 DTR A 5 -6.365 5.293 1.974 1.00 0.33 H new HETATM 0 HE1 DTR A 5 -3.848 2.683 5.926 1.00 0.46 H new HETATM 0 HD1 DTR A 5 -2.093 3.776 4.387 1.00 0.35 H new HETATM 0 HB3 DTR A 5 -2.529 5.989 2.576 1.00 0.20 H new HETATM 0 HB2 DTR A 5 -3.907 5.693 1.534 1.00 0.20 H new HETATM 0 HA DTR A 5 -1.671 5.114 0.569 1.00 0.13 H new ATOM 76 N LYS A 6 -3.369 2.316 0.601 1.00 0.21 N ATOM 77 CA LYS A 6 -3.926 1.273 -0.252 1.00 0.27 C ATOM 78 C LYS A 6 -3.090 1.022 -1.506 1.00 0.27 C ATOM 79 O LYS A 6 -3.592 0.429 -2.452 1.00 0.38 O ATOM 80 CB LYS A 6 -5.393 1.555 -0.612 1.00 0.33 C ATOM 81 CG LYS A 6 -6.277 1.866 0.599 1.00 0.36 C ATOM 82 CD LYS A 6 -5.972 0.938 1.781 1.00 0.44 C ATOM 83 CE LYS A 6 -7.059 1.043 2.853 1.00 0.55 C ATOM 84 NZ LYS A 6 -8.266 0.260 2.508 1.00 1.25 N ATOM 0 H LYS A 6 -3.243 2.010 1.566 1.00 0.21 H new ATOM 0 HA LYS A 6 -3.894 0.355 0.335 1.00 0.27 H new ATOM 0 HB2 LYS A 6 -5.432 2.396 -1.305 1.00 0.33 H new ATOM 0 HB3 LYS A 6 -5.801 0.691 -1.136 1.00 0.33 H new ATOM 0 HG2 LYS A 6 -6.126 2.902 0.902 1.00 0.36 H new ATOM 0 HG3 LYS A 6 -7.326 1.765 0.319 1.00 0.36 H new ATOM 0 HD2 LYS A 6 -5.899 -0.092 1.431 1.00 0.44 H new ATOM 0 HD3 LYS A 6 -5.005 1.197 2.212 1.00 0.44 H new ATOM 0 HE2 LYS A 6 -6.662 0.693 3.806 1.00 0.55 H new ATOM 0 HE3 LYS A 6 -7.334 2.089 2.987 1.00 0.55 H new ATOM 0 HZ1 LYS A 6 -8.974 0.362 3.263 1.00 1.25 H new ATOM 0 HZ2 LYS A 6 -8.663 0.610 1.612 1.00 1.25 H new ATOM 0 HZ3 LYS A 6 -8.011 -0.743 2.405 1.00 1.25 H new ATOM 98 N THR A 7 -1.807 1.394 -1.494 1.00 0.18 N ATOM 99 CA THR A 7 -0.897 0.995 -2.554 1.00 0.13 C ATOM 100 C THR A 7 -0.832 -0.531 -2.618 1.00 0.19 C ATOM 101 O THR A 7 -0.964 -1.098 -3.697 1.00 0.39 O ATOM 102 CB THR A 7 0.438 1.718 -2.362 1.00 0.15 C ATOM 103 OG1 THR A 7 1.240 1.620 -3.513 1.00 0.22 O ATOM 104 CG2 THR A 7 1.167 1.131 -1.170 1.00 0.21 C ATOM 0 H THR A 7 -1.384 1.967 -0.764 1.00 0.18 H new ATOM 0 HA THR A 7 -1.247 1.300 -3.540 1.00 0.13 H new ATOM 0 HB THR A 7 0.235 2.774 -2.183 1.00 0.15 H new ATOM 0 HG1 THR A 7 2.086 2.092 -3.364 1.00 0.22 H new ATOM 0 HG21 THR A 7 2.118 1.647 -1.035 1.00 0.21 H new ATOM 0 HG22 THR A 7 0.557 1.253 -0.275 1.00 0.21 H new ATOM 0 HG23 THR A 7 1.351 0.071 -1.342 1.00 0.21 H new ATOM 112 N CYS A 8 -0.679 -1.174 -1.451 1.00 0.17 N ATOM 113 CA CYS A 8 -0.436 -2.598 -1.288 1.00 0.15 C ATOM 114 C CYS A 8 0.412 -3.129 -2.434 1.00 0.19 C ATOM 115 O CYS A 8 -0.057 -3.920 -3.252 1.00 0.22 O ATOM 116 CB CYS A 8 -1.759 -3.318 -1.087 1.00 0.22 C ATOM 117 SG CYS A 8 -2.501 -2.999 0.544 1.00 0.41 S ATOM 0 H CYS A 8 -0.725 -0.683 -0.558 1.00 0.17 H new ATOM 0 HA CYS A 8 0.152 -2.790 -0.391 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.457 -3.008 -1.865 1.00 0.22 H new ATOM 0 HB3 CYS A 8 -1.605 -4.390 -1.206 1.00 0.22 H new ATOM 122 N THR A 9 1.652 -2.637 -2.476 1.00 0.27 N ATOM 123 CA THR A 9 2.626 -3.061 -3.457 1.00 0.25 C ATOM 124 C THR A 9 3.439 -4.171 -2.794 1.00 0.92 C ATOM 125 O THR A 9 4.685 -4.089 -2.837 1.00 1.79 O ATOM 126 CB THR A 9 3.393 -1.886 -4.082 1.00 1.11 C ATOM 127 OG1 THR A 9 4.526 -2.274 -4.830 1.00 2.69 O ATOM 128 CG2 THR A 9 3.785 -0.897 -3.011 1.00 0.45 C ATOM 129 OXT THR A 9 2.800 -5.055 -2.184 1.00 1.65 O ATOM 0 H THR A 9 2.000 -1.933 -1.825 1.00 0.27 H new ATOM 0 HA THR A 9 2.171 -3.482 -4.354 1.00 0.25 H new ATOM 0 HB THR A 9 2.711 -1.420 -4.793 1.00 1.11 H new ATOM 0 HG1 THR A 9 4.991 -3.001 -4.366 1.00 2.69 H new ATOM 0 HG21 THR A 9 4.328 -0.067 -3.463 1.00 0.45 H new ATOM 0 HG22 THR A 9 2.889 -0.519 -2.519 1.00 0.45 H new ATOM 0 HG23 THR A 9 4.421 -1.390 -2.276 1.00 0.45 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.532 -5.629 0.231 1.00 1.30 C HETATM 139 CB1 CH4 A 0 5.986 -5.851 0.682 1.00 1.52 C HETATM 140 NG1 CH4 A 0 6.870 -4.678 0.562 1.00 1.41 N HETATM 141 CD1 CH4 A 0 6.991 -4.185 -0.818 1.00 1.35 C HETATM 142 CE1 CH4 A 0 7.966 -3.014 -0.894 1.00 2.54 C HETATM 143 NZ1 CH4 A 0 9.288 -3.408 -0.380 1.00 3.13 N HETATM 144 CB2 CH4 A 0 3.899 -6.988 0.530 1.00 1.79 C HETATM 145 NG2 CH4 A 0 2.667 -7.229 -0.241 1.00 2.03 N HETATM 146 CD2 CH4 A 0 1.504 -7.442 0.643 1.00 2.38 C HETATM 147 CE2 CH4 A 0 1.508 -8.840 1.266 1.00 3.51 C HETATM 148 NZ2 CH4 A 0 2.580 -8.978 2.264 1.00 4.67 N HETATM 149 C CH4 A 0 3.803 -4.505 0.980 1.00 0.92 C HETATM 150 O CH4 A 0 2.974 -4.760 1.854 1.00 1.13 O HETATM 0 HZ22 CH4 A 0 2.703 -9.860 2.762 1.00 4.67 H new HETATM 0 HZ21 CH4 A 0 3.200 -8.192 2.458 1.00 4.67 H new HETATM 0 HZ12 CH4 A 0 10.051 -2.732 -0.365 1.00 3.13 H new HETATM 0 HZ11 CH4 A 0 9.441 -4.357 -0.039 1.00 3.13 H new HETATM 0 HE23 CH4 A 0 0.544 -9.034 1.736 1.00 3.51 H new HETATM 0 HE22 CH4 A 0 1.638 -9.588 0.484 1.00 3.51 H new HETATM 0 HE13 CH4 A 0 8.057 -2.676 -1.926 1.00 2.54 H new HETATM 0 HE12 CH4 A 0 7.580 -2.174 -0.316 1.00 2.54 H new HETATM 0 HD23 CH4 A 0 1.507 -6.692 1.434 1.00 2.38 H new HETATM 0 HD22 CH4 A 0 0.585 -7.301 0.074 1.00 2.38 H new HETATM 0 HD13 CH4 A 0 7.333 -4.991 -1.468 1.00 1.35 H new HETATM 0 HD12 CH4 A 0 6.013 -3.873 -1.184 1.00 1.35 H new HETATM 0 HB23 CH4 A 0 4.620 -7.775 0.309 1.00 1.79 H new HETATM 0 HB22 CH4 A 0 3.674 -7.052 1.595 1.00 1.79 H new HETATM 0 HB13 CH4 A 0 5.980 -6.176 1.722 1.00 1.52 H new HETATM 0 HB12 CH4 A 0 6.410 -6.666 0.096 1.00 1.52 H new HETATM 0 HG2 CH4 A 0 2.623 -7.247 -1.260 1.00 2.03 H new HETATM 0 HG1 CH4 A 0 7.349 -4.252 1.355 1.00 1.41 H new HETATM 0 HA CH4 A 0 4.472 -5.309 -0.809 1.00 1.30 H new