USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, 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 NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -177:sc= 0 (180deg=-0.00628) USER MOD Single : A 4 THR OG1 : rot 94:sc= 1.2 USER MOD Single : A 7 GLN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.446 20.524 23.257 1.00 0.00 N ATOM 2 CA ASP A 1 36.023 21.700 23.988 1.00 0.00 C ATOM 3 C ASP A 1 35.909 22.932 23.099 1.00 0.00 C ATOM 4 O ASP A 1 35.189 23.839 23.510 1.00 0.00 O ATOM 5 CB ASP A 1 36.980 22.061 25.113 1.00 0.00 C ATOM 6 CG ASP A 1 37.019 20.992 26.198 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.021 20.248 26.264 1.00 0.00 O ATOM 8 OD2 ASP A 1 36.116 20.948 27.060 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.459 19.704 23.896 1.00 0.00 H new ATOM 0 HA ASP A 1 35.046 21.430 24.390 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.981 22.200 24.706 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.680 23.012 25.553 1.00 0.00 H new ATOM 13 N ASP A 2 36.502 23.064 21.907 1.00 0.00 N ATOM 14 CA ASP A 2 36.234 24.090 20.909 1.00 0.00 C ATOM 15 C ASP A 2 35.143 23.575 19.984 1.00 0.00 C ATOM 16 O ASP A 2 35.297 22.538 19.335 1.00 0.00 O ATOM 17 CB ASP A 2 37.502 24.335 20.105 1.00 0.00 C ATOM 18 CG ASP A 2 37.329 25.363 19.003 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.310 26.083 18.859 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.318 25.602 18.272 1.00 0.00 O1- ATOM 0 H ASP A 2 37.226 22.414 21.601 1.00 0.00 H new ATOM 0 HA ASP A 2 35.918 25.019 21.384 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.292 24.666 20.779 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.832 23.394 19.665 1.00 0.00 H new ATOM 25 N PRO A 3 34.033 24.274 19.730 1.00 0.00 N ATOM 26 CA PRO A 3 33.101 24.009 18.662 1.00 0.00 C ATOM 27 C PRO A 3 33.637 24.015 17.234 1.00 0.00 C ATOM 28 O PRO A 3 32.998 23.477 16.340 1.00 0.00 O ATOM 29 CB PRO A 3 31.946 25.001 18.823 1.00 0.00 C ATOM 30 CG PRO A 3 32.022 25.386 20.300 1.00 0.00 C ATOM 31 CD PRO A 3 33.517 25.306 20.613 1.00 0.00 C ATOM 0 HA PRO A 3 32.798 22.968 18.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.066 25.868 18.174 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.987 24.547 18.574 1.00 0.00 H new ATOM 0 HG2 PRO A 3 31.628 26.387 20.475 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.444 24.703 20.923 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.009 26.262 20.433 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.688 25.052 21.659 1.00 0.00 H new ATOM 39 N THR A 4 34.842 24.541 16.997 1.00 0.00 N ATOM 40 CA THR A 4 35.299 24.806 15.647 1.00 0.00 C ATOM 41 C THR A 4 35.829 23.496 15.087 1.00 0.00 C ATOM 42 O THR A 4 36.800 22.941 15.600 1.00 0.00 O ATOM 43 CB THR A 4 36.327 25.929 15.625 1.00 0.00 C ATOM 44 OG1 THR A 4 35.832 26.996 16.390 1.00 0.00 O ATOM 45 CG2 THR A 4 36.687 26.410 14.224 1.00 0.00 C ATOM 0 H THR A 4 35.511 24.788 17.726 1.00 0.00 H new ATOM 0 HA THR A 4 34.484 25.159 15.016 1.00 0.00 H new ATOM 0 HB THR A 4 37.252 25.534 16.045 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.164 26.921 17.309 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.424 27.210 14.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.103 25.582 13.650 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.792 26.783 13.726 1.00 0.00 H new HETATM 53 N DPR A 5 35.278 23.055 13.948 1.00 0.00 N HETATM 54 CA DPR A 5 35.650 21.786 13.369 1.00 0.00 C HETATM 55 CB DPR A 5 34.848 21.663 12.072 1.00 0.00 C HETATM 56 CG DPR A 5 33.548 22.377 12.451 1.00 0.00 C HETATM 57 CD DPR A 5 34.111 23.537 13.252 1.00 0.00 C HETATM 58 C DPR A 5 35.520 20.628 14.357 1.00 0.00 C HETATM 59 O DPR A 5 36.202 19.629 14.116 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.984 22.707 11.579 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.883 21.747 13.041 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.370 23.911 13.959 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.372 24.367 12.595 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.350 22.143 11.232 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.679 20.624 11.791 1.00 0.00 H new HETATM 0 HA DPR A 5 36.711 21.736 13.124 1.00 0.00 H new HETATM 67 N DAR A 6 34.663 20.726 15.375 1.00 0.00 N HETATM 68 CA DAR A 6 34.411 19.773 16.440 1.00 0.00 C HETATM 69 CB DAR A 6 33.374 20.311 17.421 1.00 0.00 C HETATM 70 CG DAR A 6 32.939 19.224 18.397 1.00 0.00 C HETATM 71 CD DAR A 6 31.839 19.773 19.311 1.00 0.00 C HETATM 72 NE DAR A 6 32.330 20.484 20.488 1.00 0.00 N HETATM 73 CZ DAR A 6 31.595 21.371 21.167 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.276 21.861 22.207 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.366 21.813 20.845 1.00 0.00 N HETATM 76 C DAR A 6 35.692 19.427 17.179 1.00 0.00 C HETATM 77 O DAR A 6 35.967 18.248 17.396 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.897 22.495 21.441 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.903 21.466 20.005 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.843 22.551 22.820 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.229 21.545 22.387 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.573 18.354 17.851 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.790 18.892 18.992 1.00 0.00 H new HETATM 0 HE DAR A 6 33.280 20.295 20.808 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.206 20.446 18.733 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.209 18.946 19.638 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.790 21.155 17.971 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.508 20.683 16.874 1.00 0.00 H new HETATM 0 HA DAR A 6 34.019 18.865 15.980 1.00 0.00 H new HETATM 0 H DAR A 6 34.167 21.617 15.360 1.00 0.00 H new ATOM 91 N GLN A 7 36.418 20.453 17.631 1.00 0.00 N ATOM 92 CA GLN A 7 37.726 20.183 18.213 1.00 0.00 C ATOM 93 C GLN A 7 37.569 20.138 19.725 1.00 0.00 C ATOM 94 O GLN A 7 38.013 20.979 20.496 1.00 0.00 O ATOM 95 CB GLN A 7 38.750 21.168 17.666 1.00 0.00 C ATOM 96 CG GLN A 7 39.246 20.943 16.246 1.00 0.00 C ATOM 97 CD GLN A 7 40.200 22.047 15.782 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.411 22.038 15.963 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.600 23.171 15.390 1.00 0.00 N ATOM 0 H GLN A 7 36.137 21.433 17.607 1.00 0.00 H new ATOM 0 HA GLN A 7 38.124 19.209 17.927 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.318 22.167 17.718 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.614 21.160 18.330 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.753 19.980 16.189 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.393 20.895 15.569 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.592 23.184 15.238 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.149 24.018 15.242 1.00 0.00 H new HETATM 108 N DGN A 8 36.852 19.111 20.190 1.00 0.00 N HETATM 109 CA DGN A 8 36.571 18.786 21.575 1.00 0.00 C HETATM 110 C DGN A 8 35.802 19.901 22.267 1.00 0.00 C HETATM 111 O DGN A 8 34.665 20.272 21.999 1.00 0.00 O HETATM 112 CB DGN A 8 35.866 17.429 21.536 1.00 0.00 C HETATM 113 CG DGN A 8 35.379 16.917 22.899 1.00 0.00 C HETATM 114 CD DGN A 8 34.042 17.502 23.333 1.00 0.00 C HETATM 115 OE1 DGN A 8 33.058 17.495 22.592 1.00 0.00 O HETATM 116 NE2 DGN A 8 33.952 17.963 24.574 1.00 0.00 N HETATM 0 HE22 DGN A 8 33.075 18.364 24.907 1.00 0.00 H new HETATM 0 HE21 DGN A 8 34.760 17.917 25.195 1.00 0.00 H new HETATM 0 HG3 DGN A 8 35.294 15.831 22.860 1.00 0.00 H new HETATM 0 HG2 DGN A 8 36.130 17.151 23.654 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.011 17.499 20.863 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.548 16.693 21.110 1.00 0.00 H new HETATM 0 HA DGN A 8 37.470 18.704 22.186 1.00 0.00 H new TER 125 DGN A 8