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 -94:sc= 0.32 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.946 -4.604 3.736 1.00 1.07 N HETATM 2 CA DPN A 1 -4.755 -4.276 2.310 1.00 0.35 C HETATM 3 C DPN A 1 -3.815 -3.074 2.227 1.00 0.31 C HETATM 4 O DPN A 1 -3.743 -2.347 3.211 1.00 0.81 O HETATM 5 CB DPN A 1 -4.325 -5.522 1.517 1.00 1.62 C HETATM 6 CG DPN A 1 -3.347 -6.435 2.232 1.00 2.04 C HETATM 7 CD1 DPN A 1 -3.753 -7.732 2.604 1.00 3.13 C HETATM 8 CD2 DPN A 1 -2.048 -5.992 2.551 1.00 2.67 C HETATM 9 CE1 DPN A 1 -2.869 -8.579 3.292 1.00 4.11 C HETATM 10 CE2 DPN A 1 -1.168 -6.841 3.243 1.00 3.62 C HETATM 11 CZ DPN A 1 -1.577 -8.133 3.614 1.00 4.16 C HETATM 0 HZ DPN A 1 -0.892 -8.789 4.151 1.00 4.16 H new HETATM 0 HE2 DPN A 1 -0.165 -6.496 3.493 1.00 3.62 H new HETATM 0 HE1 DPN A 1 -3.186 -9.583 3.576 1.00 4.11 H new HETATM 0 HD2 DPN A 1 -1.726 -4.992 2.261 1.00 2.67 H new HETATM 0 HD1 DPN A 1 -4.756 -8.079 2.357 1.00 3.13 H new HETATM 0 HB3 DPN A 1 -5.216 -6.097 1.263 1.00 1.62 H new HETATM 0 HB2 DPN A 1 -3.876 -5.199 0.578 1.00 1.62 H new HETATM 0 HA DPN A 1 -5.686 -3.977 1.828 1.00 0.35 H new HETATM 0 H2 DPN A 1 -5.546 -5.384 4.004 1.00 1.07 H new HETATM 0 H DPN A 1 -4.478 -4.051 4.454 1.00 1.07 H new ATOM 23 N CYS A 2 -3.149 -2.820 1.095 1.00 0.27 N ATOM 24 CA CYS A 2 -2.335 -1.633 0.873 1.00 0.18 C ATOM 25 C CYS A 2 -2.419 -1.322 -0.618 1.00 0.17 C ATOM 26 O CYS A 2 -1.609 -1.806 -1.400 1.00 0.20 O ATOM 27 CB CYS A 2 -0.886 -1.891 1.318 1.00 0.26 C ATOM 28 SG CYS A 2 -0.626 -1.832 3.114 1.00 0.53 S ATOM 0 H CYS A 2 -3.165 -3.451 0.294 1.00 0.27 H new ATOM 0 HA CYS A 2 -2.693 -0.785 1.456 1.00 0.18 H new ATOM 0 HB2 CYS A 2 -0.576 -2.869 0.951 1.00 0.26 H new ATOM 0 HB3 CYS A 2 -0.238 -1.153 0.846 1.00 0.26 H new ATOM 33 N TYR A 3 -3.447 -0.578 -1.031 1.00 0.20 N ATOM 34 CA TYR A 3 -3.697 -0.312 -2.440 1.00 0.22 C ATOM 35 C TYR A 3 -2.867 0.899 -2.871 1.00 0.22 C ATOM 36 O TYR A 3 -3.365 2.017 -2.967 1.00 0.33 O ATOM 37 CB TYR A 3 -5.207 -0.126 -2.666 1.00 0.32 C ATOM 38 CG TYR A 3 -5.644 -0.308 -4.108 1.00 0.48 C ATOM 39 CD1 TYR A 3 -5.438 0.716 -5.053 1.00 1.79 C ATOM 40 CD2 TYR A 3 -6.261 -1.509 -4.507 1.00 2.16 C ATOM 41 CE1 TYR A 3 -5.829 0.539 -6.391 1.00 1.78 C ATOM 42 CE2 TYR A 3 -6.665 -1.690 -5.841 1.00 2.38 C ATOM 43 CZ TYR A 3 -6.447 -0.670 -6.791 1.00 1.06 C ATOM 44 OH TYR A 3 -6.835 -0.861 -8.083 1.00 1.38 O ATOM 0 H TYR A 3 -4.123 -0.148 -0.399 1.00 0.20 H new ATOM 0 HA TYR A 3 -3.389 -1.153 -3.062 1.00 0.22 H new ATOM 0 HB2 TYR A 3 -5.747 -0.837 -2.041 1.00 0.32 H new ATOM 0 HB3 TYR A 3 -5.493 0.872 -2.334 1.00 0.32 H new ATOM 0 HD1 TYR A 3 -4.976 1.643 -4.747 1.00 1.79 H new ATOM 0 HD2 TYR A 3 -6.425 -2.295 -3.785 1.00 2.16 H new ATOM 0 HE1 TYR A 3 -5.658 1.324 -7.113 1.00 1.78 H new ATOM 0 HE2 TYR A 3 -7.143 -2.611 -6.139 1.00 2.38 H new ATOM 0 HH TYR A 3 -7.240 -1.749 -8.175 1.00 1.38 H new HETATM 54 N DTR A 4 -1.572 0.681 -3.081 1.00 0.19 N HETATM 55 CA DTR A 4 -0.610 1.716 -3.439 1.00 0.18 C HETATM 56 CB DTR A 4 -0.193 1.544 -4.908 1.00 0.31 C HETATM 57 CG DTR A 4 1.107 2.174 -5.320 1.00 0.70 C HETATM 58 CD1 DTR A 4 2.290 1.526 -5.396 1.00 1.64 C HETATM 59 NE1 DTR A 4 3.278 2.393 -5.812 1.00 1.80 N HETATM 60 CE2 DTR A 4 2.796 3.676 -5.952 1.00 1.03 C HETATM 61 CZ2 DTR A 4 3.397 4.899 -6.286 1.00 1.01 C HETATM 62 CH2 DTR A 4 2.617 6.067 -6.287 1.00 1.12 C HETATM 63 CZ3 DTR A 4 1.261 6.004 -5.918 1.00 1.55 C HETATM 64 CE3 DTR A 4 0.679 4.771 -5.561 1.00 1.19 C HETATM 65 CD2 DTR A 4 1.416 3.572 -5.610 1.00 0.55 C HETATM 66 C DTR A 4 0.561 1.601 -2.472 1.00 0.12 C HETATM 67 O DTR A 4 0.608 0.682 -1.661 1.00 0.18 O HETATM 0 HZ3 DTR A 4 0.658 6.912 -5.908 1.00 1.55 H new HETATM 0 HZ2 DTR A 4 4.456 4.942 -6.541 1.00 1.01 H new HETATM 0 HH2 DTR A 4 3.061 7.020 -6.573 1.00 1.12 H new HETATM 0 HE3 DTR A 4 -0.363 4.745 -5.241 1.00 1.19 H new HETATM 0 HE1 DTR A 4 4.244 2.119 -5.993 1.00 1.80 H new HETATM 0 HD1 DTR A 4 2.441 0.472 -5.163 1.00 1.64 H new HETATM 0 HB3 DTR A 4 -0.137 0.477 -5.123 1.00 0.31 H new HETATM 0 HB2 DTR A 4 -0.984 1.954 -5.536 1.00 0.31 H new HETATM 0 HA DTR A 4 -1.034 2.717 -3.355 1.00 0.18 H new ATOM 78 N LYS A 5 1.470 2.578 -2.478 1.00 0.17 N ATOM 79 CA LYS A 5 2.729 2.490 -1.751 1.00 0.17 C ATOM 80 C LYS A 5 2.550 2.654 -0.241 1.00 0.13 C ATOM 81 O LYS A 5 3.512 2.741 0.509 1.00 0.27 O ATOM 82 CB LYS A 5 3.741 3.492 -2.325 1.00 0.26 C ATOM 83 CG LYS A 5 3.738 4.883 -1.682 1.00 0.82 C ATOM 84 CD LYS A 5 2.377 5.591 -1.601 1.00 0.28 C ATOM 85 CE LYS A 5 2.054 6.323 -2.903 1.00 0.73 C ATOM 86 NZ LYS A 5 2.746 7.627 -2.983 1.00 1.00 N ATOM 0 H LYS A 5 1.350 3.452 -2.989 1.00 0.17 H new ATOM 0 HA LYS A 5 3.124 1.484 -1.891 1.00 0.17 H new ATOM 0 HB2 LYS A 5 4.740 3.068 -2.225 1.00 0.26 H new ATOM 0 HB3 LYS A 5 3.547 3.605 -3.392 1.00 0.26 H new ATOM 0 HG2 LYS A 5 4.138 4.794 -0.672 1.00 0.82 H new ATOM 0 HG3 LYS A 5 4.423 5.520 -2.241 1.00 0.82 H new ATOM 0 HD2 LYS A 5 1.597 4.860 -1.389 1.00 0.28 H new ATOM 0 HD3 LYS A 5 2.382 6.301 -0.774 1.00 0.28 H new ATOM 0 HE2 LYS A 5 2.346 5.703 -3.751 1.00 0.73 H new ATOM 0 HE3 LYS A 5 0.977 6.477 -2.976 1.00 0.73 H new ATOM 0 HZ1 LYS A 5 2.503 8.095 -3.880 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 2.448 8.227 -2.188 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 3.774 7.478 -2.938 1.00 1.00 H new ATOM 100 N THR A 6 1.306 2.729 0.222 1.00 0.10 N ATOM 101 CA THR A 6 0.931 2.964 1.600 1.00 0.10 C ATOM 102 C THR A 6 1.689 2.040 2.561 1.00 0.12 C ATOM 103 O THR A 6 2.072 2.467 3.646 1.00 0.23 O ATOM 104 CB THR A 6 -0.594 2.838 1.683 1.00 0.14 C ATOM 105 OG1 THR A 6 -1.079 3.127 2.971 1.00 0.26 O ATOM 106 CG2 THR A 6 -1.054 1.444 1.258 1.00 0.26 C ATOM 0 H THR A 6 0.497 2.621 -0.389 1.00 0.10 H new ATOM 0 HA THR A 6 1.217 3.966 1.921 1.00 0.10 H new ATOM 0 HB THR A 6 -1.006 3.575 0.994 1.00 0.14 H new ATOM 0 HG1 THR A 6 -2.055 3.037 2.981 1.00 0.26 H new ATOM 0 HG21 THR A 6 -2.140 1.383 1.327 1.00 0.26 H new ATOM 0 HG22 THR A 6 -0.744 1.256 0.230 1.00 0.26 H new ATOM 0 HG23 THR A 6 -0.606 0.697 1.914 1.00 0.26 H new ATOM 114 N CYS A 7 1.963 0.794 2.155 1.00 0.13 N ATOM 115 CA CYS A 7 2.939 -0.025 2.858 1.00 0.16 C ATOM 116 C CYS A 7 3.735 -0.873 1.871 1.00 0.21 C ATOM 117 O CYS A 7 4.160 -1.982 2.188 1.00 0.30 O ATOM 118 CB CYS A 7 2.241 -0.873 3.922 1.00 0.20 C ATOM 119 SG CYS A 7 1.319 -2.365 3.412 1.00 0.46 S ATOM 0 H CYS A 7 1.525 0.342 1.353 1.00 0.13 H new ATOM 0 HA CYS A 7 3.653 0.621 3.370 1.00 0.16 H new ATOM 0 HB2 CYS A 7 2.999 -1.186 4.641 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.545 -0.224 4.454 1.00 0.20 H new ATOM 124 N THR A 8 3.895 -0.359 0.655 1.00 0.15 N ATOM 125 CA THR A 8 4.472 -1.095 -0.461 1.00 0.17 C ATOM 126 C THR A 8 5.371 -0.173 -1.283 1.00 0.31 C ATOM 127 O THR A 8 5.637 0.951 -0.808 1.00 1.64 O ATOM 128 CB THR A 8 3.363 -1.767 -1.303 1.00 0.16 C ATOM 129 OG1 THR A 8 3.018 -1.023 -2.453 1.00 0.27 O ATOM 130 CG2 THR A 8 2.070 -2.058 -0.536 1.00 0.21 C ATOM 131 OXT THR A 8 5.704 -0.577 -2.419 1.00 1.65 O ATOM 0 H THR A 8 3.623 0.594 0.416 1.00 0.15 H new ATOM 0 HA THR A 8 5.100 -1.902 -0.083 1.00 0.17 H new ATOM 0 HB THR A 8 3.819 -2.715 -1.587 1.00 0.16 H new ATOM 0 HG1 THR A 8 2.254 -0.443 -2.251 1.00 0.27 H new ATOM 0 HG21 THR A 8 1.349 -2.529 -1.204 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.284 -2.728 0.297 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.656 -1.125 -0.154 1.00 0.21 H new TER 139 THR A 8