USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 3.261 -1.565 -2.642 1.00 0.00 N ATOM 19 CA LYS A 2 3.647 -2.875 -3.139 1.00 0.00 C ATOM 20 C LYS A 2 4.484 -3.592 -2.077 1.00 0.00 C ATOM 21 O LYS A 2 4.595 -4.817 -2.092 1.00 0.00 O ATOM 22 CB LYS A 2 4.347 -2.749 -4.493 1.00 0.00 C ATOM 23 CG LYS A 2 3.329 -2.664 -5.631 1.00 0.00 C ATOM 24 CD LYS A 2 3.990 -2.180 -6.924 1.00 0.00 C ATOM 25 CE LYS A 2 4.277 -3.351 -7.865 1.00 0.00 C ATOM 26 NZ LYS A 2 5.717 -3.404 -8.202 1.00 0.00 N ATOM 0 HA LYS A 2 2.765 -3.490 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.979 -1.861 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.001 -3.607 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.878 -3.643 -5.794 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.524 -1.984 -5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.340 -1.460 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.919 -1.661 -6.689 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.973 -4.286 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.688 -3.246 -8.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.895 -4.205 -8.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.997 -2.518 -8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.273 -3.526 -7.332 1.00 0.00 H new ATOM 39 N THR A 3 5.052 -2.798 -1.182 1.00 0.00 N ATOM 40 CA THR A 3 5.876 -3.341 -0.116 1.00 0.00 C ATOM 41 C THR A 3 5.011 -4.101 0.892 1.00 0.00 C ATOM 42 O THR A 3 5.478 -5.044 1.529 1.00 0.00 O ATOM 43 CB THR A 3 6.664 -2.187 0.508 1.00 0.00 C ATOM 44 OG1 THR A 3 7.461 -1.691 -0.564 1.00 0.00 O ATOM 45 CG2 THR A 3 7.685 -2.667 1.542 1.00 0.00 C ATOM 0 H THR A 3 4.958 -1.782 -1.173 1.00 0.00 H new ATOM 0 HA THR A 3 6.589 -4.070 -0.500 1.00 0.00 H new ATOM 0 HB THR A 3 5.973 -1.488 0.979 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.003 -0.939 -0.248 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.217 -1.809 1.954 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.170 -3.194 2.345 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.397 -3.340 1.065 1.00 0.00 H new ATOM 53 N ASP A 4 3.766 -3.662 1.004 1.00 0.00 N ATOM 54 CA ASP A 4 2.832 -4.290 1.924 1.00 0.00 C ATOM 55 C ASP A 4 2.195 -5.505 1.246 1.00 0.00 C ATOM 56 O ASP A 4 1.656 -6.383 1.918 1.00 0.00 O ATOM 57 CB ASP A 4 1.711 -3.324 2.314 1.00 0.00 C ATOM 58 CG ASP A 4 1.901 -2.623 3.660 1.00 0.00 C ATOM 59 OD1 ASP A 4 2.881 -1.891 3.866 1.00 0.00 O ATOM 60 OD2 ASP A 4 0.979 -2.856 4.531 1.00 0.00 O ATOM 0 H ASP A 4 3.382 -2.880 0.474 1.00 0.00 H new ATOM 0 HA ASP A 4 3.383 -4.583 2.818 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.618 -2.566 1.536 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.770 -3.874 2.337 1.00 0.00 H new ATOM 66 N SER A 5 2.278 -5.516 -0.076 1.00 0.00 N ATOM 67 CA SER A 5 1.716 -6.609 -0.852 1.00 0.00 C ATOM 68 C SER A 5 2.535 -7.882 -0.632 1.00 0.00 C ATOM 69 O SER A 5 2.152 -8.958 -1.088 1.00 0.00 O ATOM 70 CB SER A 5 1.667 -6.259 -2.340 1.00 0.00 C ATOM 71 OG SER A 5 0.431 -5.652 -2.706 1.00 0.00 O ATOM 0 H SER A 5 2.726 -4.786 -0.630 1.00 0.00 H new ATOM 0 HA SER A 5 0.694 -6.780 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.488 -5.583 -2.581 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.815 -7.163 -2.930 1.00 0.00 H new ATOM 0 HG SER A 5 0.440 -5.442 -3.663 1.00 0.00 H new ATOM 77 N PHE A 6 3.649 -7.717 0.067 1.00 0.00 N ATOM 78 CA PHE A 6 4.526 -8.840 0.353 1.00 0.00 C ATOM 79 C PHE A 6 3.763 -9.968 1.050 1.00 0.00 C ATOM 80 O PHE A 6 4.226 -11.107 1.085 1.00 0.00 O ATOM 81 CB PHE A 6 5.621 -8.326 1.289 1.00 0.00 C ATOM 82 CG PHE A 6 7.013 -8.880 0.983 1.00 0.00 C ATOM 83 CD1 PHE A 6 7.324 -10.161 1.318 1.00 0.00 C ATOM 84 CD2 PHE A 6 7.940 -8.093 0.375 1.00 0.00 C ATOM 85 CE1 PHE A 6 8.616 -10.676 1.034 1.00 0.00 C ATOM 86 CE2 PHE A 6 9.233 -8.608 0.090 1.00 0.00 C ATOM 87 CZ PHE A 6 9.543 -9.889 0.426 1.00 0.00 C ATOM 0 H PHE A 6 3.964 -6.823 0.443 1.00 0.00 H new ATOM 0 HA PHE A 6 4.938 -9.236 -0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.653 -7.238 1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.357 -8.582 2.315 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.588 -10.787 1.800 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.693 -7.076 0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.863 -11.693 1.301 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.969 -7.983 -0.393 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.526 -10.281 0.210 1.00 0.00 H new ATOM 97 N VAL A 7 2.606 -9.612 1.589 1.00 0.00 N ATOM 98 CA VAL A 7 1.774 -10.580 2.283 1.00 0.00 C ATOM 99 C VAL A 7 1.435 -11.730 1.333 1.00 0.00 C ATOM 100 O VAL A 7 1.117 -12.832 1.776 1.00 0.00 O ATOM 101 CB VAL A 7 0.533 -9.890 2.854 1.00 0.00 C ATOM 102 CG1 VAL A 7 0.895 -9.021 4.060 1.00 0.00 C ATOM 103 CG2 VAL A 7 -0.179 -9.067 1.778 1.00 0.00 C ATOM 0 H VAL A 7 2.225 -8.666 1.559 1.00 0.00 H new ATOM 0 HA VAL A 7 2.311 -11.007 3.130 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.155 -10.664 3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.005 -8.542 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.337 -9.644 4.838 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.611 -8.257 3.756 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.057 -8.587 2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.499 -8.305 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.487 -9.722 0.963 1.00 0.00 H new ATOM 113 N GLY A 8 1.516 -11.434 0.044 1.00 0.00 N ATOM 114 CA GLY A 8 1.221 -12.429 -0.973 1.00 0.00 C ATOM 115 C GLY A 8 2.162 -13.630 -0.852 1.00 0.00 C ATOM 116 O GLY A 8 1.879 -14.700 -1.389 1.00 0.00 O ATOM 0 H GLY A 8 1.782 -10.519 -0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.187 -12.761 -0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.319 -11.983 -1.963 1.00 0.00 H new ATOM 120 N LEU A 9 3.261 -13.412 -0.145 1.00 0.00 N ATOM 121 CA LEU A 9 4.244 -14.463 0.052 1.00 0.00 C ATOM 122 C LEU A 9 3.829 -15.327 1.244 1.00 0.00 C ATOM 123 O LEU A 9 4.243 -16.480 1.354 1.00 0.00 O ATOM 124 CB LEU A 9 5.647 -13.866 0.184 1.00 0.00 C ATOM 125 CG LEU A 9 6.681 -14.351 -0.834 1.00 0.00 C ATOM 126 CD1 LEU A 9 7.473 -13.177 -1.413 1.00 0.00 C ATOM 127 CD2 LEU A 9 7.597 -15.414 -0.222 1.00 0.00 C ATOM 0 H LEU A 9 3.492 -12.523 0.298 1.00 0.00 H new ATOM 0 HA LEU A 9 4.281 -15.118 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.568 -12.782 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.021 -14.085 1.184 1.00 0.00 H new ATOM 0 HG LEU A 9 6.150 -14.821 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.201 -13.549 -2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.791 -12.487 -1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.993 -12.657 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.322 -15.742 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.122 -14.992 0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.000 -16.266 0.102 1.00 0.00 H new ATOM 139 N MET A 10 3.016 -14.737 2.108 1.00 0.00 N ATOM 140 CA MET A 10 2.539 -15.438 3.288 1.00 0.00 C ATOM 141 C MET A 10 1.460 -16.458 2.921 1.00 0.00 C ATOM 142 O MET A 10 1.765 -17.618 2.645 1.00 0.00 O ATOM 143 CB MET A 10 1.970 -14.429 4.286 1.00 0.00 C ATOM 144 CG MET A 10 2.801 -14.399 5.570 1.00 0.00 C ATOM 145 SD MET A 10 2.214 -13.103 6.648 1.00 0.00 S ATOM 146 CE MET A 10 3.643 -12.903 7.699 1.00 0.00 C ATOM 0 H MET A 10 2.675 -13.780 2.014 1.00 0.00 H new ATOM 0 HA MET A 10 3.378 -15.971 3.735 1.00 0.00 H new ATOM 0 HB2 MET A 10 1.954 -13.436 3.836 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.938 -14.688 4.522 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.737 -15.362 6.077 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.851 -14.235 5.329 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.446 -12.125 8.437 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.853 -13.843 8.210 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.503 -12.619 7.093 1.00 0.00 H new