USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 Set 1.1: A 1 HIS : no HE2:sc= -5.95! C(o=-6.3!,f=-12!) USER MOD Set 1.2: A 3 THR OG1 : rot 75:sc= -0.367! USER MOD Single : A 1 HIS N :NH3+ -155:sc= 0.118 (180deg=0.00565) USER MOD Single : A 2 LYS NZ :NH3+ 142:sc= 0.334 (180deg=0.0435) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 3.159 -1.077 -1.192 1.00 0.00 C ATOM 4 O HIS A 1 2.920 -2.180 -0.704 1.00 0.00 O ATOM 5 CB HIS A 1 2.633 1.392 -1.543 1.00 0.00 C ATOM 6 CG HIS A 1 3.688 1.852 -0.565 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.390 2.264 0.722 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.042 1.959 -0.699 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.519 2.602 1.326 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.542 2.413 0.443 1.00 0.00 N ATOM 0 H1 HIS A 1 0.375 0.388 -0.166 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.244 -0.974 0.356 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.820 0.585 0.703 1.00 0.00 H new ATOM 0 HA HIS A 1 1.407 -0.245 -2.073 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.057 1.394 -2.547 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.813 2.110 -1.542 1.00 0.00 H new ATOM 0 HD1 HIS A 1 2.458 2.301 1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.610 1.715 -1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.613 2.964 2.339 1.00 0.00 H new ATOM 18 N LYS A 2 4.329 -0.718 -1.700 1.00 0.00 N ATOM 19 CA LYS A 2 5.452 -1.639 -1.716 1.00 0.00 C ATOM 20 C LYS A 2 5.949 -1.856 -0.286 1.00 0.00 C ATOM 21 O LYS A 2 6.795 -2.715 -0.042 1.00 0.00 O ATOM 22 CB LYS A 2 6.536 -1.146 -2.676 1.00 0.00 C ATOM 23 CG LYS A 2 7.582 -2.234 -2.929 1.00 0.00 C ATOM 24 CD LYS A 2 8.992 -1.641 -2.967 1.00 0.00 C ATOM 25 CE LYS A 2 9.968 -2.494 -2.154 1.00 0.00 C ATOM 26 NZ LYS A 2 11.303 -1.857 -2.112 1.00 0.00 N ATOM 0 H LYS A 2 4.523 0.198 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 2 5.141 -2.612 -2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.081 -0.847 -3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.019 -0.262 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.523 -2.990 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.369 -2.736 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.335 -1.575 -4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.974 -0.626 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.589 -2.624 -1.140 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.046 -3.488 -2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.724 -1.995 -1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.917 -2.289 -2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.208 -0.839 -2.303 1.00 0.00 H new ATOM 39 N THR A 3 5.403 -1.061 0.623 1.00 0.00 N ATOM 40 CA THR A 3 5.781 -1.155 2.023 1.00 0.00 C ATOM 41 C THR A 3 5.110 -2.364 2.677 1.00 0.00 C ATOM 42 O THR A 3 5.669 -2.972 3.588 1.00 0.00 O ATOM 43 CB THR A 3 5.430 0.173 2.697 1.00 0.00 C ATOM 44 OG1 THR A 3 6.485 1.049 2.310 1.00 0.00 O ATOM 45 CG2 THR A 3 5.543 0.104 4.221 1.00 0.00 C ATOM 0 H THR A 3 4.702 -0.349 0.417 1.00 0.00 H new ATOM 0 HA THR A 3 6.853 -1.319 2.133 1.00 0.00 H new ATOM 0 HB THR A 3 4.416 0.463 2.421 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.360 1.319 1.376 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.283 1.072 4.649 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.861 -0.656 4.602 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.565 -0.153 4.499 1.00 0.00 H new ATOM 53 N ASP A 4 3.919 -2.677 2.186 1.00 0.00 N ATOM 54 CA ASP A 4 3.166 -3.803 2.711 1.00 0.00 C ATOM 55 C ASP A 4 3.688 -5.097 2.084 1.00 0.00 C ATOM 56 O ASP A 4 3.480 -6.182 2.626 1.00 0.00 O ATOM 57 CB ASP A 4 1.680 -3.678 2.370 1.00 0.00 C ATOM 58 CG ASP A 4 0.723 -4.163 3.461 1.00 0.00 C ATOM 59 OD1 ASP A 4 0.373 -5.351 3.522 1.00 0.00 O ATOM 60 OD2 ASP A 4 0.328 -3.251 4.284 1.00 0.00 O ATOM 0 H ASP A 4 3.458 -2.170 1.431 1.00 0.00 H new ATOM 0 HA ASP A 4 3.288 -3.815 3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.459 -2.633 2.152 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.483 -4.242 1.458 1.00 0.00 H new ATOM 66 N SER A 5 4.355 -4.941 0.950 1.00 0.00 N ATOM 67 CA SER A 5 4.908 -6.084 0.243 1.00 0.00 C ATOM 68 C SER A 5 6.114 -6.637 1.006 1.00 0.00 C ATOM 69 O SER A 5 6.482 -7.798 0.834 1.00 0.00 O ATOM 70 CB SER A 5 5.310 -5.707 -1.184 1.00 0.00 C ATOM 71 OG SER A 5 4.362 -6.165 -2.144 1.00 0.00 O ATOM 0 H SER A 5 4.525 -4.040 0.503 1.00 0.00 H new ATOM 0 HA SER A 5 4.139 -6.854 0.183 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.408 -4.624 -1.259 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.288 -6.132 -1.409 1.00 0.00 H new ATOM 0 HG SER A 5 4.653 -5.903 -3.042 1.00 0.00 H new ATOM 77 N PHE A 6 6.695 -5.780 1.832 1.00 0.00 N ATOM 78 CA PHE A 6 7.852 -6.168 2.621 1.00 0.00 C ATOM 79 C PHE A 6 7.451 -7.121 3.749 1.00 0.00 C ATOM 80 O PHE A 6 8.289 -7.848 4.280 1.00 0.00 O ATOM 81 CB PHE A 6 8.427 -4.889 3.231 1.00 0.00 C ATOM 82 CG PHE A 6 9.580 -4.281 2.430 1.00 0.00 C ATOM 83 CD1 PHE A 6 10.668 -5.037 2.122 1.00 0.00 C ATOM 84 CD2 PHE A 6 9.516 -2.984 2.024 1.00 0.00 C ATOM 85 CE1 PHE A 6 11.737 -4.472 1.378 1.00 0.00 C ATOM 86 CE2 PHE A 6 10.586 -2.419 1.280 1.00 0.00 C ATOM 87 CZ PHE A 6 11.674 -3.175 0.973 1.00 0.00 C ATOM 0 H PHE A 6 6.386 -4.818 1.972 1.00 0.00 H new ATOM 0 HA PHE A 6 8.578 -6.680 1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.630 -4.151 3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.774 -5.105 4.241 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.719 -6.067 2.443 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.652 -2.384 2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.601 -5.072 1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.536 -1.389 0.958 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.488 -2.746 0.408 1.00 0.00 H new ATOM 97 N VAL A 7 6.169 -7.088 4.081 1.00 0.00 N ATOM 98 CA VAL A 7 5.646 -7.940 5.135 1.00 0.00 C ATOM 99 C VAL A 7 5.848 -9.406 4.748 1.00 0.00 C ATOM 100 O VAL A 7 5.859 -10.284 5.609 1.00 0.00 O ATOM 101 CB VAL A 7 4.182 -7.591 5.413 1.00 0.00 C ATOM 102 CG1 VAL A 7 3.571 -8.560 6.428 1.00 0.00 C ATOM 103 CG2 VAL A 7 4.044 -6.143 5.885 1.00 0.00 C ATOM 0 H VAL A 7 5.477 -6.484 3.638 1.00 0.00 H new ATOM 0 HA VAL A 7 6.188 -7.772 6.065 1.00 0.00 H new ATOM 0 HB VAL A 7 3.630 -7.692 4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.530 -8.290 6.608 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.620 -9.576 6.036 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.127 -8.505 7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.994 -5.921 6.075 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.617 -6.003 6.802 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.423 -5.471 5.115 1.00 0.00 H new ATOM 113 N GLY A 8 6.003 -9.626 3.450 1.00 0.00 N ATOM 114 CA GLY A 8 6.204 -10.971 2.938 1.00 0.00 C ATOM 115 C GLY A 8 7.514 -11.566 3.460 1.00 0.00 C ATOM 116 O GLY A 8 7.714 -12.779 3.405 1.00 0.00 O ATOM 0 H GLY A 8 5.993 -8.896 2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.369 -11.605 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.218 -10.951 1.848 1.00 0.00 H new ATOM 120 N LEU A 9 8.372 -10.686 3.953 1.00 0.00 N ATOM 121 CA LEU A 9 9.656 -11.109 4.484 1.00 0.00 C ATOM 122 C LEU A 9 9.432 -11.936 5.751 1.00 0.00 C ATOM 123 O LEU A 9 10.289 -12.728 6.139 1.00 0.00 O ATOM 124 CB LEU A 9 10.574 -9.902 4.691 1.00 0.00 C ATOM 125 CG LEU A 9 12.030 -10.085 4.259 1.00 0.00 C ATOM 126 CD1 LEU A 9 12.708 -11.193 5.069 1.00 0.00 C ATOM 127 CD2 LEU A 9 12.128 -10.334 2.753 1.00 0.00 C ATOM 0 H LEU A 9 8.203 -9.681 3.996 1.00 0.00 H new ATOM 0 HA LEU A 9 10.170 -11.753 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.157 -9.056 4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.560 -9.637 5.748 1.00 0.00 H new ATOM 0 HG LEU A 9 12.567 -9.160 4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.742 -11.302 4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.688 -10.934 6.128 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.178 -12.133 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 9 13.174 -10.461 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.572 -11.235 2.496 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.709 -9.483 2.216 1.00 0.00 H new ATOM 139 N MET A 10 8.275 -11.724 6.361 1.00 0.00 N ATOM 140 CA MET A 10 7.928 -12.441 7.576 1.00 0.00 C ATOM 141 C MET A 10 7.525 -13.884 7.266 1.00 0.00 C ATOM 142 O MET A 10 8.373 -14.773 7.224 1.00 0.00 O ATOM 143 CB MET A 10 6.770 -11.726 8.276 1.00 0.00 C ATOM 144 CG MET A 10 6.356 -12.470 9.548 1.00 0.00 C ATOM 145 SD MET A 10 4.732 -13.180 9.339 1.00 0.00 S ATOM 146 CE MET A 10 3.881 -12.417 10.710 1.00 0.00 C ATOM 0 H MET A 10 7.566 -11.066 6.037 1.00 0.00 H new ATOM 0 HA MET A 10 8.802 -12.461 8.227 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.065 -10.707 8.526 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.919 -11.655 7.599 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.079 -13.255 9.772 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.356 -11.785 10.396 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.845 -12.754 10.728 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.370 -12.697 11.643 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.908 -11.333 10.597 1.00 0.00 H new TER 156 MET A 10