USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 7 LYS NZ :NH3+ 178:sc= -2.41 (180deg=-2.48) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N PHE A 3 3.644 -0.373 -1.034 1.00 0.00 N ATOM 30 CA PHE A 3 4.437 0.850 -1.050 1.00 0.00 C ATOM 31 C PHE A 3 5.285 0.957 0.214 1.00 0.00 C ATOM 32 O PHE A 3 6.272 1.691 0.251 1.00 0.00 O ATOM 33 CB PHE A 3 3.516 2.069 -1.158 1.00 0.00 C ATOM 34 CG PHE A 3 4.303 3.257 -1.656 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.539 3.414 -3.027 1.00 0.00 C ATOM 36 CD2 PHE A 3 4.797 4.201 -0.748 1.00 0.00 C ATOM 37 CE1 PHE A 3 5.269 4.515 -3.491 1.00 0.00 C ATOM 38 CE2 PHE A 3 5.527 5.302 -1.212 1.00 0.00 C ATOM 39 CZ PHE A 3 5.763 5.459 -2.583 1.00 0.00 C ATOM 0 HA PHE A 3 5.100 0.820 -1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.692 1.855 -1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.077 2.293 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.158 2.685 -3.727 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.615 4.080 0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.451 4.636 -4.549 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.908 6.031 -0.512 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.326 6.308 -2.940 1.00 0.00 H new ATOM 49 N ASP A 4 4.891 0.221 1.249 1.00 0.00 N ATOM 50 CA ASP A 4 5.621 0.242 2.512 1.00 0.00 C ATOM 51 C ASP A 4 6.945 -0.504 2.380 1.00 0.00 C ATOM 52 O ASP A 4 7.919 -0.184 3.061 1.00 0.00 O ATOM 53 CB ASP A 4 4.778 -0.402 3.614 1.00 0.00 C ATOM 54 CG ASP A 4 3.367 0.175 3.594 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.206 1.279 3.100 1.00 0.00 O ATOM 56 OD2 ASP A 4 2.467 -0.495 4.073 1.00 0.00 O ATOM 0 H ASP A 4 4.077 -0.393 1.239 1.00 0.00 H new ATOM 0 HA ASP A 4 5.827 1.280 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.740 -1.482 3.471 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.239 -0.225 4.586 1.00 0.00 H new ATOM 61 N ILE A 5 6.976 -1.497 1.496 1.00 0.00 N ATOM 62 CA ILE A 5 8.183 -2.274 1.281 1.00 0.00 C ATOM 63 C ILE A 5 9.223 -1.424 0.554 1.00 0.00 C ATOM 64 O ILE A 5 10.427 -1.617 0.724 1.00 0.00 O ATOM 65 CB ILE A 5 7.832 -3.532 0.466 1.00 0.00 C ATOM 66 CG1 ILE A 5 7.670 -4.731 1.406 1.00 0.00 C ATOM 67 CG2 ILE A 5 8.930 -3.836 -0.551 1.00 0.00 C ATOM 68 CD1 ILE A 5 6.501 -4.480 2.362 1.00 0.00 C ATOM 0 H ILE A 5 6.181 -1.778 0.922 1.00 0.00 H new ATOM 0 HA ILE A 5 8.606 -2.581 2.238 1.00 0.00 H new ATOM 0 HB ILE A 5 6.897 -3.349 -0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.492 -5.638 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.588 -4.889 1.972 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.664 -4.728 -1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.038 -2.992 -1.233 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.872 -4.004 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.387 -5.334 3.030 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.698 -3.583 2.950 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.584 -4.344 1.788 1.00 0.00 H new ATOM 80 N VAL A 6 8.747 -0.480 -0.252 1.00 0.00 N ATOM 81 CA VAL A 6 9.643 0.398 -0.995 1.00 0.00 C ATOM 82 C VAL A 6 10.292 1.406 -0.053 1.00 0.00 C ATOM 83 O VAL A 6 11.400 1.880 -0.301 1.00 0.00 O ATOM 84 CB VAL A 6 8.865 1.141 -2.083 1.00 0.00 C ATOM 85 CG1 VAL A 6 9.845 1.751 -3.088 1.00 0.00 C ATOM 86 CG2 VAL A 6 7.939 0.161 -2.807 1.00 0.00 C ATOM 0 H VAL A 6 7.754 -0.304 -0.406 1.00 0.00 H new ATOM 0 HA VAL A 6 10.420 -0.209 -1.459 1.00 0.00 H new ATOM 0 HB VAL A 6 8.272 1.934 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.290 2.280 -3.863 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.506 2.449 -2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.439 0.959 -3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.384 0.690 -3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.533 -0.632 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.240 -0.274 -2.093 1.00 0.00 H new ATOM 96 N LYS A 7 9.590 1.727 1.030 1.00 0.00 N ATOM 97 CA LYS A 7 10.101 2.679 2.009 1.00 0.00 C ATOM 98 C LYS A 7 11.083 1.995 2.956 1.00 0.00 C ATOM 99 O LYS A 7 11.940 2.645 3.550 1.00 0.00 O ATOM 100 CB LYS A 7 8.939 3.274 2.812 1.00 0.00 C ATOM 101 CG LYS A 7 8.253 4.377 1.993 1.00 0.00 C ATOM 102 CD LYS A 7 8.987 5.712 2.191 1.00 0.00 C ATOM 103 CE LYS A 7 8.349 6.491 3.346 1.00 0.00 C ATOM 104 NZ LYS A 7 8.005 5.553 4.452 1.00 0.00 N ATOM 0 H LYS A 7 8.671 1.344 1.251 1.00 0.00 H new ATOM 0 HA LYS A 7 10.622 3.477 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.220 2.494 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.307 3.682 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.249 4.108 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.212 4.476 2.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.041 5.530 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.942 6.301 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.037 7.256 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.453 7.005 3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.603 6.088 5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.308 4.859 4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.863 5.057 4.766 1.00 0.00 H new ATOM 118 N SER A 8 10.958 0.678 3.081 1.00 0.00 N ATOM 119 CA SER A 8 11.853 -0.086 3.945 1.00 0.00 C ATOM 120 C SER A 8 13.100 -0.465 3.166 1.00 0.00 C ATOM 121 O SER A 8 14.148 -0.766 3.737 1.00 0.00 O ATOM 122 CB SER A 8 11.152 -1.346 4.450 1.00 0.00 C ATOM 123 OG SER A 8 11.940 -1.947 5.470 1.00 0.00 O ATOM 0 H SER A 8 10.252 0.120 2.600 1.00 0.00 H new ATOM 0 HA SER A 8 12.131 0.525 4.804 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.165 -1.096 4.838 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.004 -2.047 3.629 1.00 0.00 H new ATOM 0 HG SER A 8 11.491 -2.755 5.797 1.00 0.00 H new ATOM 129 N LEU A 9 12.959 -0.444 1.851 1.00 0.00 N ATOM 130 CA LEU A 9 14.045 -0.779 0.954 1.00 0.00 C ATOM 131 C LEU A 9 15.036 0.378 0.875 1.00 0.00 C ATOM 132 O LEU A 9 16.243 0.166 0.753 1.00 0.00 O ATOM 133 CB LEU A 9 13.441 -1.099 -0.421 1.00 0.00 C ATOM 134 CG LEU A 9 14.396 -0.728 -1.554 1.00 0.00 C ATOM 135 CD1 LEU A 9 15.562 -1.718 -1.594 1.00 0.00 C ATOM 136 CD2 LEU A 9 13.628 -0.785 -2.872 1.00 0.00 C ATOM 0 H LEU A 9 12.090 -0.195 1.379 1.00 0.00 H new ATOM 0 HA LEU A 9 14.594 -1.647 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.204 -2.162 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.503 -0.557 -0.542 1.00 0.00 H new ATOM 0 HG LEU A 9 14.792 0.275 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.240 -1.449 -2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.099 -1.687 -0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.179 -2.725 -1.761 1.00 0.00 H new ATOM 0 HD21 LEU A 9 14.295 -0.523 -3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.243 -1.793 -3.025 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.797 -0.080 -2.840 1.00 0.00 H new ATOM 148 N VAL A 10 14.522 1.601 0.952 1.00 0.00 N ATOM 149 CA VAL A 10 15.379 2.777 0.895 1.00 0.00 C ATOM 150 C VAL A 10 16.390 2.737 2.034 1.00 0.00 C ATOM 151 O VAL A 10 17.531 3.173 1.881 1.00 0.00 O ATOM 152 CB VAL A 10 14.535 4.055 0.984 1.00 0.00 C ATOM 153 CG1 VAL A 10 14.192 4.355 2.447 1.00 0.00 C ATOM 154 CG2 VAL A 10 15.325 5.228 0.398 1.00 0.00 C ATOM 0 H VAL A 10 13.527 1.802 1.053 1.00 0.00 H new ATOM 0 HA VAL A 10 15.913 2.778 -0.055 1.00 0.00 H new ATOM 0 HB VAL A 10 13.612 3.914 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.593 5.264 2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.627 3.522 2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 10 15.112 4.492 3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.727 6.137 0.460 1.00 0.00 H new ATOM 0 HG22 VAL A 10 16.249 5.362 0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.563 5.021 -0.645 1.00 0.00 H new ATOM 164 N SER A 11 15.964 2.203 3.174 1.00 0.00 N ATOM 165 CA SER A 11 16.844 2.103 4.329 1.00 0.00 C ATOM 166 C SER A 11 17.980 1.128 4.038 1.00 0.00 C ATOM 167 O SER A 11 18.992 1.110 4.738 1.00 0.00 O ATOM 168 CB SER A 11 16.056 1.627 5.550 1.00 0.00 C ATOM 169 OG SER A 11 15.000 2.542 5.813 1.00 0.00 O ATOM 0 H SER A 11 15.024 1.836 3.321 1.00 0.00 H new ATOM 0 HA SER A 11 17.263 3.088 4.537 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.653 0.630 5.371 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.714 1.554 6.416 1.00 0.00 H new ATOM 0 HG SER A 11 14.492 2.239 6.594 1.00 0.00 H new ATOM 175 N ASP A 12 17.801 0.319 2.997 1.00 0.00 N ATOM 176 CA ASP A 12 18.814 -0.659 2.612 1.00 0.00 C ATOM 177 C ASP A 12 19.798 -0.051 1.617 1.00 0.00 C ATOM 178 O ASP A 12 20.936 0.260 1.968 1.00 0.00 O ATOM 179 CB ASP A 12 18.145 -1.884 1.985 1.00 0.00 C ATOM 180 CG ASP A 12 17.004 -2.367 2.874 1.00 0.00 C ATOM 181 OD1 ASP A 12 17.002 -2.018 4.043 1.00 0.00 O ATOM 182 OD2 ASP A 12 16.150 -3.080 2.373 1.00 0.00 O ATOM 0 H ASP A 12 16.968 0.321 2.408 1.00 0.00 H new ATOM 0 HA ASP A 12 19.359 -0.959 3.507 1.00 0.00 H new ATOM 0 HB2 ASP A 12 17.765 -1.634 0.995 1.00 0.00 H new ATOM 0 HB3 ASP A 12 18.877 -2.681 1.853 1.00 0.00 H new