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+ 156:sc= -0.0105 (180deg=-0.233) 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 1.797 0.739 -3.523 1.00 0.00 N ATOM 19 CA LYS A 2 1.066 1.197 -4.692 1.00 0.00 C ATOM 20 C LYS A 2 0.548 -0.014 -5.471 1.00 0.00 C ATOM 21 O LYS A 2 0.037 0.129 -6.580 1.00 0.00 O ATOM 22 CB LYS A 2 1.930 2.142 -5.529 1.00 0.00 C ATOM 23 CG LYS A 2 1.186 3.446 -5.826 1.00 0.00 C ATOM 24 CD LYS A 2 0.154 3.247 -6.939 1.00 0.00 C ATOM 25 CE LYS A 2 0.387 4.233 -8.085 1.00 0.00 C ATOM 26 NZ LYS A 2 1.690 3.972 -8.737 1.00 0.00 N ATOM 0 HA LYS A 2 0.196 1.780 -4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.856 2.360 -4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.206 1.655 -6.464 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.689 3.799 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.899 4.217 -6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.212 2.226 -7.316 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.850 3.382 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.416 4.146 -8.817 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.362 5.254 -7.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.669 4.334 -9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.446 4.450 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.872 2.948 -8.752 1.00 0.00 H new ATOM 39 N THR A 3 0.698 -1.180 -4.858 1.00 0.00 N ATOM 40 CA THR A 3 0.252 -2.415 -5.480 1.00 0.00 C ATOM 41 C THR A 3 -1.253 -2.600 -5.279 1.00 0.00 C ATOM 42 O THR A 3 -1.922 -3.220 -6.105 1.00 0.00 O ATOM 43 CB THR A 3 1.087 -3.561 -4.906 1.00 0.00 C ATOM 44 OG1 THR A 3 2.426 -3.229 -5.266 1.00 0.00 O ATOM 45 CG2 THR A 3 0.828 -4.889 -5.621 1.00 0.00 C ATOM 0 H THR A 3 1.122 -1.295 -3.937 1.00 0.00 H new ATOM 0 HA THR A 3 0.403 -2.392 -6.559 1.00 0.00 H new ATOM 0 HB THR A 3 0.870 -3.672 -3.844 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.036 -3.919 -4.931 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.445 -5.669 -5.175 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.224 -5.157 -5.521 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.078 -4.788 -6.677 1.00 0.00 H new ATOM 53 N ASP A 4 -1.743 -2.051 -4.177 1.00 0.00 N ATOM 54 CA ASP A 4 -3.157 -2.148 -3.857 1.00 0.00 C ATOM 55 C ASP A 4 -3.929 -1.095 -4.654 1.00 0.00 C ATOM 56 O ASP A 4 -5.124 -1.250 -4.900 1.00 0.00 O ATOM 57 CB ASP A 4 -3.404 -1.890 -2.370 1.00 0.00 C ATOM 58 CG ASP A 4 -2.493 -2.669 -1.418 1.00 0.00 C ATOM 59 OD1 ASP A 4 -1.935 -2.106 -0.464 1.00 0.00 O ATOM 60 OD2 ASP A 4 -2.364 -3.923 -1.691 1.00 0.00 O ATOM 0 H ASP A 4 -1.186 -1.537 -3.494 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.491 -3.154 -4.109 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.281 -0.824 -2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.440 -2.138 -2.141 1.00 0.00 H new ATOM 66 N SER A 5 -3.214 -0.047 -5.037 1.00 0.00 N ATOM 67 CA SER A 5 -3.817 1.032 -5.801 1.00 0.00 C ATOM 68 C SER A 5 -4.139 0.552 -7.218 1.00 0.00 C ATOM 69 O SER A 5 -4.984 1.134 -7.897 1.00 0.00 O ATOM 70 CB SER A 5 -2.897 2.253 -5.850 1.00 0.00 C ATOM 71 OG SER A 5 -3.334 3.286 -4.970 1.00 0.00 O ATOM 0 H SER A 5 -2.223 0.078 -4.832 1.00 0.00 H new ATOM 0 HA SER A 5 -4.742 1.328 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.883 1.954 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.858 2.637 -6.869 1.00 0.00 H new ATOM 0 HG SER A 5 -2.720 4.047 -5.029 1.00 0.00 H new ATOM 77 N PHE A 6 -3.449 -0.504 -7.622 1.00 0.00 N ATOM 78 CA PHE A 6 -3.651 -1.068 -8.946 1.00 0.00 C ATOM 79 C PHE A 6 -5.022 -1.738 -9.052 1.00 0.00 C ATOM 80 O PHE A 6 -5.521 -1.969 -10.153 1.00 0.00 O ATOM 81 CB PHE A 6 -2.563 -2.123 -9.153 1.00 0.00 C ATOM 82 CG PHE A 6 -1.355 -1.623 -9.948 1.00 0.00 C ATOM 83 CD1 PHE A 6 -1.425 -1.528 -11.303 1.00 0.00 C ATOM 84 CD2 PHE A 6 -0.211 -1.275 -9.300 1.00 0.00 C ATOM 85 CE1 PHE A 6 -0.304 -1.064 -12.041 1.00 0.00 C ATOM 86 CE2 PHE A 6 0.910 -0.812 -10.038 1.00 0.00 C ATOM 87 CZ PHE A 6 0.840 -0.716 -11.393 1.00 0.00 C ATOM 0 H PHE A 6 -2.749 -0.984 -7.056 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.602 -0.281 -9.698 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.223 -2.476 -8.179 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.996 -2.980 -9.669 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.333 -1.805 -11.818 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.155 -1.351 -8.224 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.360 -0.987 -13.117 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.819 -0.536 -9.523 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.693 -0.363 -11.954 1.00 0.00 H new ATOM 97 N VAL A 7 -5.593 -2.033 -7.894 1.00 0.00 N ATOM 98 CA VAL A 7 -6.897 -2.673 -7.843 1.00 0.00 C ATOM 99 C VAL A 7 -7.947 -1.729 -8.432 1.00 0.00 C ATOM 100 O VAL A 7 -9.008 -2.170 -8.870 1.00 0.00 O ATOM 101 CB VAL A 7 -7.215 -3.100 -6.409 1.00 0.00 C ATOM 102 CG1 VAL A 7 -8.660 -3.587 -6.289 1.00 0.00 C ATOM 103 CG2 VAL A 7 -6.234 -4.170 -5.925 1.00 0.00 C ATOM 0 H VAL A 7 -5.177 -1.841 -6.983 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.900 -3.581 -8.446 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.102 -2.226 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.859 -3.884 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.340 -2.783 -6.573 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.812 -4.441 -6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.482 -4.456 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.301 -5.044 -6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.219 -3.773 -5.954 1.00 0.00 H new ATOM 113 N GLY A 8 -7.614 -0.446 -8.424 1.00 0.00 N ATOM 114 CA GLY A 8 -8.515 0.564 -8.952 1.00 0.00 C ATOM 115 C GLY A 8 -8.777 0.339 -10.443 1.00 0.00 C ATOM 116 O GLY A 8 -9.738 0.874 -10.995 1.00 0.00 O ATOM 0 H GLY A 8 -6.733 -0.083 -8.060 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.458 0.537 -8.405 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.086 1.554 -8.800 1.00 0.00 H new ATOM 120 N LEU A 9 -7.907 -0.453 -11.051 1.00 0.00 N ATOM 121 CA LEU A 9 -8.033 -0.755 -12.467 1.00 0.00 C ATOM 122 C LEU A 9 -9.272 -1.625 -12.690 1.00 0.00 C ATOM 123 O LEU A 9 -9.802 -1.683 -13.799 1.00 0.00 O ATOM 124 CB LEU A 9 -6.741 -1.378 -12.999 1.00 0.00 C ATOM 125 CG LEU A 9 -6.337 -0.976 -14.419 1.00 0.00 C ATOM 126 CD1 LEU A 9 -7.232 -1.657 -15.457 1.00 0.00 C ATOM 127 CD2 LEU A 9 -6.332 0.546 -14.577 1.00 0.00 C ATOM 0 H LEU A 9 -7.112 -0.895 -10.590 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.178 0.161 -13.040 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.928 -1.113 -12.323 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.843 -2.463 -12.965 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.318 -1.322 -14.596 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.924 -1.354 -16.458 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.142 -2.739 -15.361 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.269 -1.363 -15.292 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.042 0.805 -15.595 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.329 0.936 -14.374 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.622 0.982 -13.875 1.00 0.00 H new ATOM 139 N MET A 10 -9.698 -2.278 -11.619 1.00 0.00 N ATOM 140 CA MET A 10 -10.864 -3.142 -11.684 1.00 0.00 C ATOM 141 C MET A 10 -12.153 -2.319 -11.737 1.00 0.00 C ATOM 142 O MET A 10 -12.943 -2.456 -12.670 1.00 0.00 O ATOM 143 CB MET A 10 -10.892 -4.056 -10.458 1.00 0.00 C ATOM 144 CG MET A 10 -11.402 -3.306 -9.226 1.00 0.00 C ATOM 145 SD MET A 10 -13.164 -3.534 -9.059 1.00 0.00 S ATOM 146 CE MET A 10 -13.334 -3.354 -7.291 1.00 0.00 C ATOM 0 H MET A 10 -9.256 -2.226 -10.701 1.00 0.00 H new ATOM 0 HA MET A 10 -10.799 -3.741 -12.592 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.532 -4.916 -10.656 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.891 -4.442 -10.265 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.894 -3.669 -8.333 1.00 0.00 H new ATOM 0 HG3 MET A 10 -11.171 -2.244 -9.315 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.382 -3.469 -7.013 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.739 -4.117 -6.789 1.00 0.00 H new ATOM 0 HE3 MET A 10 -12.985 -2.366 -6.991 1.00 0.00 H new