USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 134:sc= 0.11 (180deg=-0.0992) USER MOD Single : A 4 THR OG1 : rot 86:sc= 0.899 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.816 20.552 23.117 1.00 0.00 N ATOM 2 CA ASP A 1 36.420 21.644 23.984 1.00 0.00 C ATOM 3 C ASP A 1 36.023 22.899 23.219 1.00 0.00 C ATOM 4 O ASP A 1 35.311 23.722 23.771 1.00 0.00 O ATOM 5 CB ASP A 1 37.458 21.980 25.047 1.00 0.00 C ATOM 6 CG ASP A 1 37.898 20.816 25.926 1.00 0.00 C ATOM 7 OD1 ASP A 1 37.574 20.703 27.135 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.626 19.959 25.376 1.00 0.00 O1- ATOM 0 H3 ASP A 1 37.693 20.124 23.477 1.00 0.00 H new ATOM 0 HA ASP A 1 35.534 21.272 24.498 1.00 0.00 H new ATOM 0 HB2 ASP A 1 38.338 22.392 24.553 1.00 0.00 H new ATOM 0 HB3 ASP A 1 37.055 22.764 25.688 1.00 0.00 H new ATOM 13 N ASP A 2 36.376 22.998 21.929 1.00 0.00 N ATOM 14 CA ASP A 2 36.032 24.000 20.944 1.00 0.00 C ATOM 15 C ASP A 2 35.028 23.411 19.970 1.00 0.00 C ATOM 16 O ASP A 2 35.229 22.308 19.471 1.00 0.00 O ATOM 17 CB ASP A 2 37.291 24.552 20.289 1.00 0.00 C ATOM 18 CG ASP A 2 36.989 25.975 19.813 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.050 26.230 19.019 1.00 0.00 O ATOM 20 OD2 ASP A 2 37.664 26.937 20.236 1.00 0.00 O1- ATOM 0 H ASP A 2 36.980 22.287 21.517 1.00 0.00 H new ATOM 0 HA ASP A 2 35.550 24.859 21.411 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.120 24.554 20.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.591 23.925 19.450 1.00 0.00 H new ATOM 25 N PRO A 3 34.056 24.229 19.541 1.00 0.00 N ATOM 26 CA PRO A 3 33.131 23.805 18.511 1.00 0.00 C ATOM 27 C PRO A 3 33.687 23.936 17.100 1.00 0.00 C ATOM 28 O PRO A 3 33.205 23.302 16.164 1.00 0.00 O ATOM 29 CB PRO A 3 31.875 24.671 18.587 1.00 0.00 C ATOM 30 CG PRO A 3 32.372 25.942 19.271 1.00 0.00 C ATOM 31 CD PRO A 3 33.522 25.429 20.140 1.00 0.00 C ATOM 0 HA PRO A 3 32.928 22.750 18.696 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.468 24.879 17.597 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.085 24.186 19.161 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.711 26.685 18.549 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.591 26.412 19.869 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.300 26.188 20.224 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.169 25.222 21.150 1.00 0.00 H new ATOM 39 N THR A 4 34.740 24.722 16.862 1.00 0.00 N ATOM 40 CA THR A 4 35.451 24.879 15.613 1.00 0.00 C ATOM 41 C THR A 4 35.897 23.525 15.063 1.00 0.00 C ATOM 42 O THR A 4 36.714 22.901 15.751 1.00 0.00 O ATOM 43 CB THR A 4 36.729 25.638 15.936 1.00 0.00 C ATOM 44 OG1 THR A 4 36.475 26.964 16.352 1.00 0.00 O ATOM 45 CG2 THR A 4 37.475 26.076 14.670 1.00 0.00 C ATOM 0 H THR A 4 35.139 25.304 17.599 1.00 0.00 H new ATOM 0 HA THR A 4 34.805 25.379 14.891 1.00 0.00 H new ATOM 0 HB THR A 4 37.227 24.961 16.630 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.300 26.977 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.381 26.614 14.949 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.741 25.197 14.082 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.834 26.728 14.077 1.00 0.00 H new HETATM 53 N DPR A 5 35.440 23.009 13.928 1.00 0.00 N HETATM 54 CA DPR A 5 35.787 21.666 13.508 1.00 0.00 C HETATM 55 CB DPR A 5 35.173 21.328 12.150 1.00 0.00 C HETATM 56 CG DPR A 5 34.085 22.394 12.059 1.00 0.00 C HETATM 57 CD DPR A 5 34.563 23.557 12.913 1.00 0.00 C HETATM 58 C DPR A 5 35.416 20.550 14.484 1.00 0.00 C HETATM 59 O DPR A 5 35.977 19.490 14.265 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.931 22.706 11.026 1.00 0.00 H new HETATM 0 HG2 DPR A 5 33.132 22.010 12.422 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.718 24.071 13.371 1.00 0.00 H new HETATM 0 HD2 DPR A 5 35.091 24.291 12.304 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.896 21.405 11.338 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.766 20.317 12.120 1.00 0.00 H new HETATM 0 HA DPR A 5 36.875 21.696 13.459 1.00 0.00 H new HETATM 67 N DAR A 6 34.458 20.726 15.400 1.00 0.00 N HETATM 68 CA DAR A 6 34.206 19.745 16.441 1.00 0.00 C HETATM 69 CB DAR A 6 33.177 20.207 17.468 1.00 0.00 C HETATM 70 CG DAR A 6 32.620 19.108 18.369 1.00 0.00 C HETATM 71 CD DAR A 6 31.732 19.421 19.567 1.00 0.00 C HETATM 72 NE DAR A 6 32.383 20.180 20.631 1.00 0.00 N HETATM 73 CZ DAR A 6 32.052 21.403 21.070 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.764 22.004 22.032 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.884 21.906 20.655 1.00 0.00 N HETATM 76 C DAR A 6 35.502 19.253 17.068 1.00 0.00 C HETATM 77 O DAR A 6 35.812 18.071 17.187 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.590 22.833 20.963 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.288 21.363 20.031 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.500 22.935 22.356 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.570 21.531 22.441 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.056 18.431 17.728 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.475 18.549 18.749 1.00 0.00 H new HETATM 0 HE DAR A 6 33.176 19.731 21.090 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.863 19.980 19.221 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.363 18.483 19.983 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.632 20.973 18.095 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.347 20.678 16.941 1.00 0.00 H new HETATM 0 HA DAR A 6 33.745 18.884 15.957 1.00 0.00 H new HETATM 0 H DAR A 6 33.964 21.618 15.410 1.00 0.00 H new ATOM 91 N GLN A 7 36.378 20.177 17.468 1.00 0.00 N ATOM 92 CA GLN A 7 37.694 19.872 17.998 1.00 0.00 C ATOM 93 C GLN A 7 37.639 19.214 19.360 1.00 0.00 C ATOM 94 O GLN A 7 38.581 18.504 19.705 1.00 0.00 O ATOM 95 CB GLN A 7 38.505 21.163 18.111 1.00 0.00 C ATOM 96 CG GLN A 7 39.988 20.893 18.312 1.00 0.00 C ATOM 97 CD GLN A 7 40.792 22.175 18.479 1.00 0.00 C ATOM 98 OE1 GLN A 7 40.274 23.239 18.804 1.00 0.00 O ATOM 99 NE2 GLN A 7 42.103 22.173 18.219 1.00 0.00 N ATOM 0 H GLN A 7 36.181 21.177 17.429 1.00 0.00 H new ATOM 0 HA GLN A 7 38.162 19.169 17.308 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.365 21.759 17.209 1.00 0.00 H new ATOM 0 HB3 GLN A 7 38.129 21.755 18.945 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.124 20.264 19.192 1.00 0.00 H new ATOM 0 HG3 GLN A 7 40.372 20.335 17.458 1.00 0.00 H new ATOM 0 HE21 GLN A 7 42.567 21.307 17.946 1.00 0.00 H new ATOM 0 HE22 GLN A 7 42.639 23.038 18.294 1.00 0.00 H new HETATM 108 N DGN A 8 36.610 19.472 20.177 1.00 0.00 N HETATM 109 CA DGN A 8 36.399 18.808 21.450 1.00 0.00 C HETATM 110 C DGN A 8 35.903 19.902 22.383 1.00 0.00 C HETATM 111 O DGN A 8 34.728 20.259 22.373 1.00 0.00 O HETATM 112 CB DGN A 8 35.290 17.783 21.212 1.00 0.00 C HETATM 113 CG DGN A 8 35.326 16.850 22.409 1.00 0.00 C HETATM 114 CD DGN A 8 34.190 15.834 22.473 1.00 0.00 C HETATM 115 OE1 DGN A 8 33.052 16.036 22.046 1.00 0.00 O HETATM 116 NE2 DGN A 8 34.367 14.677 23.110 1.00 0.00 N HETATM 0 HE22 DGN A 8 33.608 13.997 23.153 1.00 0.00 H new HETATM 0 HE21 DGN A 8 35.262 14.471 23.554 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.274 16.312 22.402 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.307 17.450 23.319 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.319 18.270 21.125 1.00 0.00 H new HETATM 0 HB2 DGN A 8 35.456 17.235 20.284 1.00 0.00 H new HETATM 0 HA DGN A 8 37.281 18.315 21.858 1.00 0.00 H new HETATM 0 H DGN A 8 36.420 20.470 20.085 1.00 0.00 H new TER 125 DGN A 8