USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 Single : A 2 LYS NZ :NH3+ -126:sc= -0.513 (180deg=-2.07!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 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 18 N LYS A 2 3.867 0.953 0.052 1.00 0.00 N ATOM 19 CA LYS A 2 5.247 1.177 0.447 1.00 0.00 C ATOM 20 C LYS A 2 5.671 0.095 1.443 1.00 0.00 C ATOM 21 O LYS A 2 6.743 0.181 2.039 1.00 0.00 O ATOM 22 CB LYS A 2 5.429 2.602 0.973 1.00 0.00 C ATOM 23 CG LYS A 2 6.341 3.415 0.052 1.00 0.00 C ATOM 24 CD LYS A 2 5.525 4.191 -0.983 1.00 0.00 C ATOM 25 CE LYS A 2 4.898 5.441 -0.361 1.00 0.00 C ATOM 26 NZ LYS A 2 3.508 5.165 0.067 1.00 0.00 N ATOM 0 HA LYS A 2 5.908 1.093 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.458 3.091 1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.854 2.571 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.937 4.109 0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.039 2.749 -0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.166 4.478 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.742 3.550 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.491 5.765 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.907 6.258 -1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.868 5.866 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.232 4.211 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.446 5.224 1.103 1.00 0.00 H new ATOM 39 N THR A 3 4.806 -0.898 1.592 1.00 0.00 N ATOM 40 CA THR A 3 5.077 -1.995 2.505 1.00 0.00 C ATOM 41 C THR A 3 5.825 -3.117 1.783 1.00 0.00 C ATOM 42 O THR A 3 6.595 -3.853 2.399 1.00 0.00 O ATOM 43 CB THR A 3 3.747 -2.444 3.112 1.00 0.00 C ATOM 44 OG1 THR A 3 3.212 -1.258 3.693 1.00 0.00 O ATOM 45 CG2 THR A 3 3.935 -3.389 4.301 1.00 0.00 C ATOM 0 H THR A 3 3.917 -0.965 1.096 1.00 0.00 H new ATOM 0 HA THR A 3 5.732 -1.681 3.318 1.00 0.00 H new ATOM 0 HB THR A 3 3.148 -2.938 2.347 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.347 -1.458 4.108 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.960 -3.677 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.473 -4.280 3.976 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.506 -2.884 5.080 1.00 0.00 H new ATOM 53 N ASP A 4 5.573 -3.214 0.485 1.00 0.00 N ATOM 54 CA ASP A 4 6.213 -4.234 -0.327 1.00 0.00 C ATOM 55 C ASP A 4 7.585 -3.733 -0.781 1.00 0.00 C ATOM 56 O ASP A 4 8.436 -4.523 -1.186 1.00 0.00 O ATOM 57 CB ASP A 4 5.385 -4.543 -1.577 1.00 0.00 C ATOM 58 CG ASP A 4 5.656 -5.908 -2.211 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.545 -6.652 -1.771 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.897 -6.204 -3.212 1.00 0.00 O ATOM 0 H ASP A 4 4.934 -2.603 -0.024 1.00 0.00 H new ATOM 0 HA ASP A 4 6.305 -5.137 0.277 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.328 -4.483 -1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.575 -3.769 -2.321 1.00 0.00 H new ATOM 66 N SER A 5 7.758 -2.422 -0.698 1.00 0.00 N ATOM 67 CA SER A 5 9.012 -1.805 -1.095 1.00 0.00 C ATOM 68 C SER A 5 10.084 -2.071 -0.036 1.00 0.00 C ATOM 69 O SER A 5 11.244 -1.702 -0.215 1.00 0.00 O ATOM 70 CB SER A 5 8.842 -0.300 -1.312 1.00 0.00 C ATOM 71 OG SER A 5 8.619 0.020 -2.682 1.00 0.00 O ATOM 0 H SER A 5 7.050 -1.770 -0.361 1.00 0.00 H new ATOM 0 HA SER A 5 9.326 -2.247 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.004 0.060 -0.715 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.732 0.220 -0.959 1.00 0.00 H new ATOM 0 HG SER A 5 8.514 0.990 -2.779 1.00 0.00 H new ATOM 77 N PHE A 6 9.658 -2.708 1.045 1.00 0.00 N ATOM 78 CA PHE A 6 10.566 -3.027 2.133 1.00 0.00 C ATOM 79 C PHE A 6 11.554 -4.120 1.719 1.00 0.00 C ATOM 80 O PHE A 6 12.463 -4.459 2.475 1.00 0.00 O ATOM 81 CB PHE A 6 9.712 -3.541 3.293 1.00 0.00 C ATOM 82 CG PHE A 6 9.395 -2.480 4.349 1.00 0.00 C ATOM 83 CD1 PHE A 6 10.405 -1.822 4.977 1.00 0.00 C ATOM 84 CD2 PHE A 6 8.101 -2.195 4.660 1.00 0.00 C ATOM 85 CE1 PHE A 6 10.111 -0.837 5.957 1.00 0.00 C ATOM 86 CE2 PHE A 6 7.807 -1.211 5.640 1.00 0.00 C ATOM 87 CZ PHE A 6 8.818 -0.552 6.268 1.00 0.00 C ATOM 0 H PHE A 6 8.695 -3.012 1.190 1.00 0.00 H new ATOM 0 HA PHE A 6 11.139 -2.142 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.776 -3.935 2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.230 -4.372 3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.432 -2.048 4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.298 -2.717 4.161 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.914 -0.314 6.455 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.780 -0.985 5.887 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.594 0.197 7.013 1.00 0.00 H new ATOM 97 N VAL A 7 11.342 -4.642 0.520 1.00 0.00 N ATOM 98 CA VAL A 7 12.202 -5.690 -0.003 1.00 0.00 C ATOM 99 C VAL A 7 13.636 -5.167 -0.096 1.00 0.00 C ATOM 100 O VAL A 7 14.586 -5.949 -0.101 1.00 0.00 O ATOM 101 CB VAL A 7 11.660 -6.191 -1.343 1.00 0.00 C ATOM 102 CG1 VAL A 7 10.395 -7.029 -1.145 1.00 0.00 C ATOM 103 CG2 VAL A 7 11.402 -5.026 -2.300 1.00 0.00 C ATOM 0 H VAL A 7 10.587 -4.359 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 7 12.212 -6.548 0.669 1.00 0.00 H new ATOM 0 HB VAL A 7 12.419 -6.832 -1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.031 -7.372 -2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.624 -7.890 -0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.628 -6.422 -0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.017 -5.410 -3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.671 -4.348 -1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 7 12.333 -4.489 -2.479 1.00 0.00 H new ATOM 113 N GLY A 8 13.749 -3.849 -0.166 1.00 0.00 N ATOM 114 CA GLY A 8 15.052 -3.213 -0.259 1.00 0.00 C ATOM 115 C GLY A 8 15.805 -3.312 1.069 1.00 0.00 C ATOM 116 O GLY A 8 17.022 -3.135 1.111 1.00 0.00 O ATOM 0 H GLY A 8 12.959 -3.204 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 8 15.636 -3.686 -1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 8 14.931 -2.166 -0.536 1.00 0.00 H new ATOM 120 N LEU A 9 15.051 -3.594 2.121 1.00 0.00 N ATOM 121 CA LEU A 9 15.633 -3.719 3.447 1.00 0.00 C ATOM 122 C LEU A 9 16.242 -5.114 3.603 1.00 0.00 C ATOM 123 O LEU A 9 17.035 -5.350 4.512 1.00 0.00 O ATOM 124 CB LEU A 9 14.598 -3.376 4.520 1.00 0.00 C ATOM 125 CG LEU A 9 15.053 -2.392 5.600 1.00 0.00 C ATOM 126 CD1 LEU A 9 14.234 -1.100 5.544 1.00 0.00 C ATOM 127 CD2 LEU A 9 15.009 -3.039 6.986 1.00 0.00 C ATOM 0 H LEU A 9 14.042 -3.740 2.082 1.00 0.00 H new ATOM 0 HA LEU A 9 16.443 -3.001 3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.717 -2.963 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.288 -4.301 5.006 1.00 0.00 H new ATOM 0 HG LEU A 9 16.091 -2.125 5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 9 14.577 -0.418 6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.360 -0.631 4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.180 -1.330 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.337 -2.318 7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.990 -3.354 7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.669 -3.906 7.004 1.00 0.00 H new ATOM 139 N MET A 10 15.847 -6.001 2.702 1.00 0.00 N ATOM 140 CA MET A 10 16.344 -7.366 2.728 1.00 0.00 C ATOM 141 C MET A 10 17.617 -7.502 1.890 1.00 0.00 C ATOM 142 O MET A 10 18.624 -8.024 2.366 1.00 0.00 O ATOM 143 CB MET A 10 15.271 -8.311 2.183 1.00 0.00 C ATOM 144 CG MET A 10 14.718 -9.210 3.291 1.00 0.00 C ATOM 145 SD MET A 10 12.988 -9.543 3.001 1.00 0.00 S ATOM 146 CE MET A 10 12.824 -11.100 3.858 1.00 0.00 C ATOM 0 H MET A 10 15.188 -5.801 1.949 1.00 0.00 H new ATOM 0 HA MET A 10 16.581 -7.627 3.760 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.460 -7.731 1.742 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.693 -8.926 1.388 1.00 0.00 H new ATOM 0 HG2 MET A 10 15.276 -10.146 3.324 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.847 -8.728 4.260 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.796 -11.454 3.776 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.497 -11.833 3.413 1.00 0.00 H new ATOM 0 HE3 MET A 10 13.079 -10.965 4.909 1.00 0.00 H new