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+ -174:sc= 0 (180deg=-0.0273) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -101:sc= 0.0833 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.749 -4.442 3.856 1.00 1.15 N HETATM 2 CA DPN A 1 -4.374 -4.420 2.432 1.00 0.36 C HETATM 3 C DPN A 1 -3.756 -3.056 2.147 1.00 0.31 C HETATM 4 O DPN A 1 -3.932 -2.168 2.976 1.00 0.85 O HETATM 5 CB DPN A 1 -3.470 -5.608 2.065 1.00 1.52 C HETATM 6 CG DPN A 1 -2.036 -5.544 2.561 1.00 2.26 C HETATM 7 CD1 DPN A 1 -1.732 -5.755 3.921 1.00 3.17 C HETATM 8 CD2 DPN A 1 -0.990 -5.308 1.646 1.00 3.29 C HETATM 9 CE1 DPN A 1 -0.398 -5.701 4.363 1.00 4.34 C HETATM 10 CE2 DPN A 1 0.342 -5.262 2.089 1.00 4.32 C HETATM 11 CZ DPN A 1 0.638 -5.458 3.447 1.00 4.67 C HETATM 0 HZ DPN A 1 1.672 -5.422 3.790 1.00 4.67 H new HETATM 0 HE2 DPN A 1 1.146 -5.074 1.378 1.00 4.32 H new HETATM 0 HE1 DPN A 1 -0.168 -5.848 5.418 1.00 4.34 H new HETATM 0 HD2 DPN A 1 -1.216 -5.161 0.590 1.00 3.29 H new HETATM 0 HD1 DPN A 1 -2.533 -5.960 4.632 1.00 3.17 H new HETATM 0 HB3 DPN A 1 -3.926 -6.518 2.455 1.00 1.52 H new HETATM 0 HB2 DPN A 1 -3.452 -5.701 0.979 1.00 1.52 H new HETATM 0 HA DPN A 1 -5.247 -4.547 1.792 1.00 0.36 H new HETATM 0 H2 DPN A 1 -5.184 -5.273 4.256 1.00 1.15 H new HETATM 0 H DPN A 1 -4.574 -3.626 4.442 1.00 1.15 H new ATOM 23 N CYS A 2 -3.068 -2.859 1.020 1.00 0.27 N ATOM 24 CA CYS A 2 -2.359 -1.621 0.754 1.00 0.23 C ATOM 25 C CYS A 2 -2.485 -1.326 -0.734 1.00 0.23 C ATOM 26 O CYS A 2 -1.704 -1.821 -1.539 1.00 0.26 O ATOM 27 CB CYS A 2 -0.905 -1.769 1.223 1.00 0.30 C ATOM 28 SG CYS A 2 -0.721 -1.558 3.018 1.00 0.66 S ATOM 0 H CYS A 2 -2.991 -3.552 0.276 1.00 0.27 H new ATOM 0 HA CYS A 2 -2.779 -0.776 1.300 1.00 0.23 H new ATOM 0 HB2 CYS A 2 -0.534 -2.753 0.937 1.00 0.30 H new ATOM 0 HB3 CYS A 2 -0.286 -1.034 0.710 1.00 0.30 H new ATOM 33 N TYR A 3 -3.511 -0.555 -1.104 1.00 0.25 N ATOM 34 CA TYR A 3 -3.771 -0.186 -2.487 1.00 0.28 C ATOM 35 C TYR A 3 -2.918 1.032 -2.832 1.00 0.24 C ATOM 36 O TYR A 3 -3.389 2.165 -2.876 1.00 0.36 O ATOM 37 CB TYR A 3 -5.272 0.066 -2.677 1.00 0.39 C ATOM 38 CG TYR A 3 -5.665 0.441 -4.095 1.00 0.69 C ATOM 39 CD1 TYR A 3 -5.697 -0.541 -5.102 1.00 1.63 C ATOM 40 CD2 TYR A 3 -5.985 1.776 -4.407 1.00 2.49 C ATOM 41 CE1 TYR A 3 -6.045 -0.190 -6.418 1.00 1.63 C ATOM 42 CE2 TYR A 3 -6.335 2.136 -5.719 1.00 2.81 C ATOM 43 CZ TYR A 3 -6.364 1.151 -6.733 1.00 1.47 C ATOM 44 OH TYR A 3 -6.693 1.480 -8.014 1.00 1.85 O ATOM 0 H TYR A 3 -4.186 -0.170 -0.443 1.00 0.25 H new ATOM 0 HA TYR A 3 -3.497 -0.991 -3.169 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -5.819 -0.830 -2.385 1.00 0.39 H new ATOM 0 HB3 TYR A 3 -5.583 0.864 -2.003 1.00 0.39 H new ATOM 0 HD1 TYR A 3 -5.454 -1.566 -4.864 1.00 1.63 H new ATOM 0 HD2 TYR A 3 -5.961 2.528 -3.633 1.00 2.49 H new ATOM 0 HE1 TYR A 3 -6.069 -0.946 -7.189 1.00 1.63 H new ATOM 0 HE2 TYR A 3 -6.581 3.161 -5.952 1.00 2.81 H new ATOM 0 HH TYR A 3 -6.886 2.439 -8.066 1.00 1.85 H new HETATM 54 N DTR A 4 -1.630 0.788 -3.036 1.00 0.17 N HETATM 55 CA DTR A 4 -0.649 1.779 -3.427 1.00 0.15 C HETATM 56 CB DTR A 4 -0.346 1.603 -4.922 1.00 0.22 C HETATM 57 CG DTR A 4 0.872 2.298 -5.447 1.00 0.56 C HETATM 58 CD1 DTR A 4 1.984 1.674 -5.888 1.00 1.54 C HETATM 59 NE1 DTR A 4 2.921 2.608 -6.277 1.00 1.63 N HETATM 60 CE2 DTR A 4 2.460 3.895 -6.090 1.00 0.80 C HETATM 61 CZ2 DTR A 4 3.025 5.163 -6.300 1.00 0.79 C HETATM 62 CH2 DTR A 4 2.273 6.309 -5.988 1.00 1.18 C HETATM 63 CZ3 DTR A 4 0.983 6.174 -5.446 1.00 1.71 C HETATM 64 CE3 DTR A 4 0.438 4.894 -5.216 1.00 1.30 C HETATM 65 CD2 DTR A 4 1.147 3.726 -5.558 1.00 0.44 C HETATM 66 C DTR A 4 0.562 1.583 -2.515 1.00 0.11 C HETATM 67 O DTR A 4 0.580 0.662 -1.705 1.00 0.17 O HETATM 0 HZ3 DTR A 4 0.401 7.063 -5.202 1.00 1.71 H new HETATM 0 HZ2 DTR A 4 4.034 5.258 -6.700 1.00 0.79 H new HETATM 0 HH2 DTR A 4 2.689 7.300 -6.166 1.00 1.18 H new HETATM 0 HE3 DTR A 4 -0.551 4.807 -4.765 1.00 1.30 H new HETATM 0 HE1 DTR A 4 3.839 2.377 -6.655 1.00 1.63 H new HETATM 0 HD1 DTR A 4 2.121 0.593 -5.930 1.00 1.54 H new HETATM 0 HB3 DTR A 4 -0.244 0.537 -5.125 1.00 0.22 H new HETATM 0 HB2 DTR A 4 -1.209 1.954 -5.488 1.00 0.22 H new HETATM 0 HA DTR A 4 -0.995 2.806 -3.308 1.00 0.15 H new ATOM 78 N LYS A 5 1.516 2.514 -2.535 1.00 0.20 N ATOM 79 CA LYS A 5 2.749 2.463 -1.747 1.00 0.19 C ATOM 80 C LYS A 5 2.528 2.671 -0.248 1.00 0.11 C ATOM 81 O LYS A 5 3.459 2.883 0.516 1.00 0.24 O ATOM 82 CB LYS A 5 3.760 3.489 -2.285 1.00 0.28 C ATOM 83 CG LYS A 5 3.163 4.868 -2.605 1.00 0.85 C ATOM 84 CD LYS A 5 2.344 5.547 -1.501 1.00 0.30 C ATOM 85 CE LYS A 5 1.503 6.669 -2.104 1.00 0.85 C ATOM 86 NZ LYS A 5 2.337 7.751 -2.669 1.00 0.88 N ATOM 0 H LYS A 5 1.451 3.349 -3.117 1.00 0.20 H new ATOM 0 HA LYS A 5 3.145 1.454 -1.858 1.00 0.19 H new ATOM 0 HB2 LYS A 5 4.556 3.614 -1.551 1.00 0.28 H new ATOM 0 HB3 LYS A 5 4.219 3.088 -3.189 1.00 0.28 H new ATOM 0 HG2 LYS A 5 3.980 5.535 -2.879 1.00 0.85 H new ATOM 0 HG3 LYS A 5 2.527 4.766 -3.484 1.00 0.85 H new ATOM 0 HD2 LYS A 5 1.698 4.817 -1.012 1.00 0.30 H new ATOM 0 HD3 LYS A 5 3.008 5.948 -0.736 1.00 0.30 H new ATOM 0 HE2 LYS A 5 0.863 6.261 -2.886 1.00 0.85 H new ATOM 0 HE3 LYS A 5 0.847 7.081 -1.337 1.00 0.85 H new ATOM 0 HZ1 LYS A 5 1.727 8.536 -2.975 1.00 0.88 H new ATOM 0 HZ2 LYS A 5 3.002 8.091 -1.945 1.00 0.88 H new ATOM 0 HZ3 LYS A 5 2.870 7.388 -3.485 1.00 0.88 H new ATOM 100 N THR A 6 1.278 2.676 0.197 1.00 0.08 N ATOM 101 CA THR A 6 0.905 2.963 1.566 1.00 0.10 C ATOM 102 C THR A 6 1.594 2.026 2.556 1.00 0.15 C ATOM 103 O THR A 6 1.796 2.417 3.701 1.00 0.31 O ATOM 104 CB THR A 6 -0.616 2.894 1.672 1.00 0.17 C ATOM 105 OG1 THR A 6 -1.077 3.129 2.986 1.00 0.26 O ATOM 106 CG2 THR A 6 -1.146 1.564 1.130 1.00 0.29 C ATOM 0 H THR A 6 0.479 2.475 -0.404 1.00 0.08 H new ATOM 0 HA THR A 6 1.241 3.965 1.833 1.00 0.10 H new ATOM 0 HB THR A 6 -1.012 3.698 1.052 1.00 0.17 H new ATOM 0 HG1 THR A 6 -2.055 3.076 3.004 1.00 0.26 H new ATOM 0 HG21 THR A 6 -2.232 1.542 1.218 1.00 0.29 H new ATOM 0 HG22 THR A 6 -0.865 1.460 0.082 1.00 0.29 H new ATOM 0 HG23 THR A 6 -0.719 0.741 1.704 1.00 0.29 H new ATOM 114 N CYS A 7 1.924 0.801 2.142 1.00 0.14 N ATOM 115 CA CYS A 7 2.872 -0.015 2.881 1.00 0.18 C ATOM 116 C CYS A 7 3.637 -0.920 1.923 1.00 0.24 C ATOM 117 O CYS A 7 4.001 -2.044 2.262 1.00 0.35 O ATOM 118 CB CYS A 7 2.155 -0.807 3.973 1.00 0.23 C ATOM 119 SG CYS A 7 1.140 -2.235 3.490 1.00 0.48 S ATOM 0 H CYS A 7 1.548 0.360 1.303 1.00 0.14 H new ATOM 0 HA CYS A 7 3.598 0.630 3.376 1.00 0.18 H new ATOM 0 HB2 CYS A 7 2.910 -1.160 4.675 1.00 0.23 H new ATOM 0 HB3 CYS A 7 1.513 -0.114 4.517 1.00 0.23 H new ATOM 124 N THR A 8 3.843 -0.425 0.707 1.00 0.17 N ATOM 125 CA THR A 8 4.449 -1.183 -0.375 1.00 0.18 C ATOM 126 C THR A 8 5.413 -0.287 -1.141 1.00 0.23 C ATOM 127 O THR A 8 5.972 -0.800 -2.134 1.00 1.68 O ATOM 128 CB THR A 8 3.373 -1.799 -1.295 1.00 0.18 C ATOM 129 OG1 THR A 8 3.184 -1.047 -2.477 1.00 0.29 O ATOM 130 CG2 THR A 8 2.009 -1.997 -0.629 1.00 0.21 C ATOM 131 OXT THR A 8 5.474 0.914 -0.804 1.00 1.60 O ATOM 0 H THR A 8 3.589 0.527 0.445 1.00 0.17 H new ATOM 0 HA THR A 8 5.013 -2.018 0.041 1.00 0.18 H new ATOM 0 HB THR A 8 3.776 -2.783 -1.534 1.00 0.18 H new ATOM 0 HG1 THR A 8 2.381 -0.492 -2.387 1.00 0.29 H new ATOM 0 HG21 THR A 8 1.314 -2.434 -1.346 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.115 -2.664 0.226 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.625 -1.034 -0.292 1.00 0.21 H new TER 139 THR A 8