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+ -173:sc= 0 (180deg=-0.0372) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -100:sc= 0.819 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.574 -4.508 3.895 1.00 1.26 N HETATM 2 CA DPN A 1 -4.482 -4.361 2.431 1.00 0.29 C HETATM 3 C DPN A 1 -3.827 -3.015 2.149 1.00 0.33 C HETATM 4 O DPN A 1 -3.925 -2.147 3.011 1.00 0.85 O HETATM 5 CB DPN A 1 -3.794 -5.571 1.770 1.00 1.51 C HETATM 6 CG DPN A 1 -2.273 -5.571 1.706 1.00 2.36 C HETATM 7 CD1 DPN A 1 -1.490 -5.514 2.878 1.00 3.18 C HETATM 8 CD2 DPN A 1 -1.633 -5.630 0.451 1.00 3.60 C HETATM 9 CE1 DPN A 1 -0.089 -5.492 2.788 1.00 4.40 C HETATM 10 CE2 DPN A 1 -0.231 -5.608 0.365 1.00 4.70 C HETATM 11 CZ DPN A 1 0.543 -5.531 1.534 1.00 4.90 C HETATM 0 HZ DPN A 1 1.631 -5.502 1.469 1.00 4.90 H new HETATM 0 HE2 DPN A 1 0.256 -5.651 -0.609 1.00 4.70 H new HETATM 0 HE1 DPN A 1 0.512 -5.444 3.696 1.00 4.40 H new HETATM 0 HD2 DPN A 1 -2.230 -5.693 -0.459 1.00 3.60 H new HETATM 0 HD1 DPN A 1 -1.973 -5.487 3.855 1.00 3.18 H new HETATM 0 HB3 DPN A 1 -4.107 -6.468 2.304 1.00 1.51 H new HETATM 0 HB2 DPN A 1 -4.173 -5.657 0.752 1.00 1.51 H new HETATM 0 HA DPN A 1 -5.470 -4.359 1.971 1.00 0.29 H new HETATM 0 H2 DPN A 1 -4.987 -5.349 4.298 1.00 1.26 H new HETATM 0 H DPN A 1 -4.225 -3.768 4.505 1.00 1.26 H new ATOM 23 N CYS A 2 -3.172 -2.819 1.003 1.00 0.31 N ATOM 24 CA CYS A 2 -2.362 -1.641 0.764 1.00 0.22 C ATOM 25 C CYS A 2 -2.457 -1.304 -0.719 1.00 0.22 C ATOM 26 O CYS A 2 -1.675 -1.796 -1.525 1.00 0.24 O ATOM 27 CB CYS A 2 -0.923 -1.932 1.212 1.00 0.29 C ATOM 28 SG CYS A 2 -0.692 -1.761 3.006 1.00 0.56 S ATOM 0 H CYS A 2 -3.193 -3.475 0.222 1.00 0.31 H new ATOM 0 HA CYS A 2 -2.711 -0.780 1.334 1.00 0.22 H new ATOM 0 HB2 CYS A 2 -0.652 -2.944 0.911 1.00 0.29 H new ATOM 0 HB3 CYS A 2 -0.243 -1.253 0.697 1.00 0.29 H new ATOM 33 N TYR A 3 -3.459 -0.501 -1.084 1.00 0.25 N ATOM 34 CA TYR A 3 -3.773 -0.191 -2.473 1.00 0.28 C ATOM 35 C TYR A 3 -2.927 1.002 -2.913 1.00 0.25 C ATOM 36 O TYR A 3 -3.423 2.104 -3.130 1.00 0.40 O ATOM 37 CB TYR A 3 -5.288 0.056 -2.590 1.00 0.36 C ATOM 38 CG TYR A 3 -5.911 -0.157 -3.962 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.297 0.320 -5.138 1.00 1.66 C ATOM 40 CD2 TYR A 3 -7.148 -0.825 -4.053 1.00 2.08 C ATOM 41 CE1 TYR A 3 -5.905 0.125 -6.391 1.00 1.60 C ATOM 42 CE2 TYR A 3 -7.766 -1.021 -5.300 1.00 2.33 C ATOM 43 CZ TYR A 3 -7.147 -0.546 -6.476 1.00 1.01 C ATOM 44 OH TYR A 3 -7.761 -0.732 -7.679 1.00 1.34 O ATOM 0 H TYR A 3 -4.079 -0.045 -0.414 1.00 0.25 H new ATOM 0 HA TYR A 3 -3.530 -1.017 -3.141 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -5.795 -0.598 -1.881 1.00 0.36 H new ATOM 0 HB3 TYR A 3 -5.491 1.081 -2.280 1.00 0.36 H new ATOM 0 HD1 TYR A 3 -4.352 0.839 -5.076 1.00 1.66 H new ATOM 0 HD2 TYR A 3 -7.626 -1.190 -3.156 1.00 2.08 H new ATOM 0 HE1 TYR A 3 -5.424 0.487 -7.287 1.00 1.60 H new ATOM 0 HE2 TYR A 3 -8.714 -1.535 -5.358 1.00 2.33 H new ATOM 0 HH TYR A 3 -8.604 -1.213 -7.545 1.00 1.34 H new HETATM 54 N DTR A 4 -1.624 0.780 -3.038 1.00 0.17 N HETATM 55 CA DTR A 4 -0.662 1.774 -3.467 1.00 0.16 C HETATM 56 CB DTR A 4 -0.404 1.604 -4.970 1.00 0.23 C HETATM 57 CG DTR A 4 0.821 2.280 -5.498 1.00 0.56 C HETATM 58 CD1 DTR A 4 1.932 1.640 -5.919 1.00 1.55 C HETATM 59 NE1 DTR A 4 2.884 2.562 -6.305 1.00 1.64 N HETATM 60 CE2 DTR A 4 2.432 3.855 -6.134 1.00 0.80 C HETATM 61 CZ2 DTR A 4 3.013 5.115 -6.349 1.00 0.77 C HETATM 62 CH2 DTR A 4 2.271 6.271 -6.052 1.00 1.15 C HETATM 63 CZ3 DTR A 4 0.973 6.153 -5.519 1.00 1.68 C HETATM 64 CE3 DTR A 4 0.412 4.882 -5.287 1.00 1.28 C HETATM 65 CD2 DTR A 4 1.115 3.704 -5.612 1.00 0.42 C HETATM 66 C DTR A 4 0.588 1.578 -2.614 1.00 0.16 C HETATM 67 O DTR A 4 0.719 0.562 -1.936 1.00 0.26 O HETATM 0 HZ3 DTR A 4 0.399 7.050 -5.285 1.00 1.68 H new HETATM 0 HZ2 DTR A 4 4.027 5.196 -6.741 1.00 0.77 H new HETATM 0 HH2 DTR A 4 2.699 7.257 -6.234 1.00 1.15 H new HETATM 0 HE3 DTR A 4 -0.583 4.808 -4.848 1.00 1.28 H new HETATM 0 HE1 DTR A 4 3.805 2.319 -6.670 1.00 1.64 H new HETATM 0 HD1 DTR A 4 2.059 0.558 -5.950 1.00 1.55 H new HETATM 0 HB3 DTR A 4 -0.332 0.539 -5.189 1.00 0.23 H new HETATM 0 HB2 DTR A 4 -1.269 1.984 -5.514 1.00 0.23 H new HETATM 0 HA DTR A 4 -1.018 2.795 -3.330 1.00 0.16 H new ATOM 78 N LYS A 5 1.472 2.573 -2.556 1.00 0.16 N ATOM 79 CA LYS A 5 2.709 2.513 -1.773 1.00 0.15 C ATOM 80 C LYS A 5 2.495 2.710 -0.267 1.00 0.11 C ATOM 81 O LYS A 5 3.405 3.049 0.478 1.00 0.30 O ATOM 82 CB LYS A 5 3.735 3.520 -2.318 1.00 0.25 C ATOM 83 CG LYS A 5 3.158 4.901 -2.657 1.00 0.88 C ATOM 84 CD LYS A 5 2.335 5.582 -1.556 1.00 0.27 C ATOM 85 CE LYS A 5 1.492 6.695 -2.176 1.00 0.82 C ATOM 86 NZ LYS A 5 2.328 7.770 -2.752 1.00 0.86 N ATOM 0 H LYS A 5 1.350 3.454 -3.056 1.00 0.16 H new ATOM 0 HA LYS A 5 3.097 1.501 -1.887 1.00 0.15 H new ATOM 0 HB2 LYS A 5 4.529 3.644 -1.582 1.00 0.25 H new ATOM 0 HB3 LYS A 5 4.193 3.102 -3.214 1.00 0.25 H new ATOM 0 HG2 LYS A 5 3.984 5.561 -2.925 1.00 0.88 H new ATOM 0 HG3 LYS A 5 2.530 4.802 -3.542 1.00 0.88 H new ATOM 0 HD2 LYS A 5 1.691 4.853 -1.063 1.00 0.27 H new ATOM 0 HD3 LYS A 5 2.996 5.992 -0.792 1.00 0.27 H new ATOM 0 HE2 LYS A 5 0.854 6.276 -2.954 1.00 0.82 H new ATOM 0 HE3 LYS A 5 0.833 7.116 -1.417 1.00 0.82 H new ATOM 0 HZ1 LYS A 5 1.720 8.558 -3.055 1.00 0.86 H new ATOM 0 HZ2 LYS A 5 3.001 8.108 -2.035 1.00 0.86 H new ATOM 0 HZ3 LYS A 5 2.851 7.401 -3.572 1.00 0.86 H new ATOM 100 N THR A 6 1.260 2.582 0.202 1.00 0.14 N ATOM 101 CA THR A 6 0.888 2.889 1.574 1.00 0.11 C ATOM 102 C THR A 6 1.643 2.008 2.567 1.00 0.13 C ATOM 103 O THR A 6 1.935 2.456 3.672 1.00 0.23 O ATOM 104 CB THR A 6 -0.630 2.766 1.718 1.00 0.15 C ATOM 105 OG1 THR A 6 -1.043 2.780 3.068 1.00 0.30 O ATOM 106 CG2 THR A 6 -1.131 1.484 1.059 1.00 0.28 C ATOM 0 H THR A 6 0.480 2.258 -0.369 1.00 0.14 H new ATOM 0 HA THR A 6 1.174 3.914 1.809 1.00 0.11 H new ATOM 0 HB THR A 6 -1.060 3.635 1.220 1.00 0.15 H new ATOM 0 HG1 THR A 6 -2.019 2.701 3.112 1.00 0.30 H new ATOM 0 HG21 THR A 6 -2.213 1.415 1.172 1.00 0.28 H new ATOM 0 HG22 THR A 6 -0.877 1.497 -0.001 1.00 0.28 H new ATOM 0 HG23 THR A 6 -0.661 0.623 1.534 1.00 0.28 H new ATOM 114 N CYS A 7 1.948 0.768 2.183 1.00 0.14 N ATOM 115 CA CYS A 7 2.888 -0.065 2.916 1.00 0.19 C ATOM 116 C CYS A 7 3.688 -0.925 1.946 1.00 0.22 C ATOM 117 O CYS A 7 4.116 -2.027 2.281 1.00 0.31 O ATOM 118 CB CYS A 7 2.151 -0.917 3.951 1.00 0.22 C ATOM 119 SG CYS A 7 1.211 -2.374 3.389 1.00 0.46 S ATOM 0 H CYS A 7 1.550 0.319 1.358 1.00 0.14 H new ATOM 0 HA CYS A 7 3.589 0.572 3.455 1.00 0.19 H new ATOM 0 HB2 CYS A 7 2.887 -1.261 4.678 1.00 0.22 H new ATOM 0 HB3 CYS A 7 1.459 -0.264 4.482 1.00 0.22 H new ATOM 124 N THR A 8 3.847 -0.424 0.723 1.00 0.17 N ATOM 125 CA THR A 8 4.443 -1.164 -0.375 1.00 0.17 C ATOM 126 C THR A 8 5.449 -0.259 -1.076 1.00 0.23 C ATOM 127 O THR A 8 5.204 0.969 -1.055 1.00 1.73 O ATOM 128 CB THR A 8 3.353 -1.756 -1.296 1.00 0.17 C ATOM 129 OG1 THR A 8 3.093 -0.988 -2.451 1.00 0.24 O ATOM 130 CG2 THR A 8 2.010 -1.975 -0.587 1.00 0.21 C ATOM 131 OXT THR A 8 6.468 -0.797 -1.558 1.00 1.62 O ATOM 0 H THR A 8 3.560 0.521 0.468 1.00 0.17 H new ATOM 0 HA THR A 8 4.993 -2.033 -0.013 1.00 0.17 H new ATOM 0 HB THR A 8 3.785 -2.713 -1.588 1.00 0.17 H new ATOM 0 HG1 THR A 8 2.288 -0.447 -2.310 1.00 0.24 H new ATOM 0 HG21 THR A 8 1.291 -2.392 -1.291 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.146 -2.666 0.245 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.638 -1.022 -0.210 1.00 0.21 H new TER 139 THR A 8