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+ -172:sc= 0 (180deg=-0.128) USER MOD Single : A 4 THR OG1 : rot 62:sc= 1.11 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.556 20.604 23.197 1.00 0.00 N ATOM 2 CA ASP A 1 36.147 21.792 23.923 1.00 0.00 C ATOM 3 C ASP A 1 35.906 22.980 23.007 1.00 0.00 C ATOM 4 O ASP A 1 34.980 23.723 23.270 1.00 0.00 O ATOM 5 CB ASP A 1 37.281 22.242 24.846 1.00 0.00 C ATOM 6 CG ASP A 1 37.875 21.125 25.696 1.00 0.00 C ATOM 7 OD1 ASP A 1 37.276 20.846 26.757 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.903 20.552 25.257 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.576 19.791 23.845 1.00 0.00 H new ATOM 0 HA ASP A 1 35.233 21.520 24.451 1.00 0.00 H new ATOM 0 HB2 ASP A 1 38.073 22.684 24.241 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.908 23.026 25.505 1.00 0.00 H new ATOM 13 N ASP A 2 36.609 23.124 21.871 1.00 0.00 N ATOM 14 CA ASP A 2 36.244 24.126 20.887 1.00 0.00 C ATOM 15 C ASP A 2 35.208 23.581 19.920 1.00 0.00 C ATOM 16 O ASP A 2 35.457 22.498 19.403 1.00 0.00 O ATOM 17 CB ASP A 2 37.513 24.679 20.258 1.00 0.00 C ATOM 18 CG ASP A 2 37.371 25.793 19.228 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.406 26.250 18.715 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.300 26.305 18.836 1.00 0.00 O1- ATOM 0 H ASP A 2 37.422 22.560 21.624 1.00 0.00 H new ATOM 0 HA ASP A 2 35.743 24.977 21.349 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.152 25.046 21.061 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.040 23.851 19.784 1.00 0.00 H new ATOM 25 N PRO A 3 34.101 24.291 19.682 1.00 0.00 N ATOM 26 CA PRO A 3 33.127 23.861 18.685 1.00 0.00 C ATOM 27 C PRO A 3 33.623 23.889 17.244 1.00 0.00 C ATOM 28 O PRO A 3 33.088 23.325 16.292 1.00 0.00 O ATOM 29 CB PRO A 3 31.926 24.801 18.758 1.00 0.00 C ATOM 30 CG PRO A 3 32.542 26.042 19.399 1.00 0.00 C ATOM 31 CD PRO A 3 33.614 25.486 20.332 1.00 0.00 C ATOM 0 HA PRO A 3 32.896 22.823 18.924 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.511 25.013 17.772 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.118 24.387 19.361 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.972 26.706 18.649 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.797 26.619 19.947 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.417 26.207 20.483 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.201 25.259 21.315 1.00 0.00 H new ATOM 39 N THR A 4 34.698 24.630 17.005 1.00 0.00 N ATOM 40 CA THR A 4 35.241 24.872 15.687 1.00 0.00 C ATOM 41 C THR A 4 35.736 23.574 15.075 1.00 0.00 C ATOM 42 O THR A 4 36.777 23.105 15.525 1.00 0.00 O ATOM 43 CB THR A 4 36.350 25.917 15.622 1.00 0.00 C ATOM 44 OG1 THR A 4 36.139 27.053 16.435 1.00 0.00 O ATOM 45 CG2 THR A 4 36.606 26.457 14.217 1.00 0.00 C ATOM 0 H THR A 4 35.226 25.089 17.747 1.00 0.00 H new ATOM 0 HA THR A 4 34.410 25.286 15.116 1.00 0.00 H new ATOM 0 HB THR A 4 37.205 25.347 15.986 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.098 26.779 17.375 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.408 27.195 14.251 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.895 25.637 13.559 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.698 26.925 13.836 1.00 0.00 H new HETATM 53 N DPR A 5 35.263 23.073 13.929 1.00 0.00 N HETATM 54 CA DPR A 5 35.700 21.788 13.433 1.00 0.00 C HETATM 55 CB DPR A 5 34.968 21.667 12.096 1.00 0.00 C HETATM 56 CG DPR A 5 33.742 22.568 12.126 1.00 0.00 C HETATM 57 CD DPR A 5 34.058 23.533 13.263 1.00 0.00 C HETATM 58 C DPR A 5 35.454 20.582 14.324 1.00 0.00 C HETATM 59 O DPR A 5 35.868 19.456 14.082 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.601 23.090 11.180 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.830 22.003 12.317 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.227 23.575 13.967 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.199 24.542 12.876 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.628 21.954 11.277 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.672 20.633 11.920 1.00 0.00 H new HETATM 0 HA DPR A 5 36.788 21.769 13.369 1.00 0.00 H new HETATM 67 N DAR A 6 34.728 20.829 15.412 1.00 0.00 N HETATM 68 CA DAR A 6 34.446 19.779 16.375 1.00 0.00 C HETATM 69 CB DAR A 6 33.378 20.233 17.368 1.00 0.00 C HETATM 70 CG DAR A 6 32.734 19.090 18.145 1.00 0.00 C HETATM 71 CD DAR A 6 31.751 19.634 19.169 1.00 0.00 C HETATM 72 NE DAR A 6 32.342 20.329 20.312 1.00 0.00 N HETATM 73 CZ DAR A 6 31.772 21.352 20.958 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.334 21.850 22.071 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.588 21.869 20.626 1.00 0.00 N HETATM 76 C DAR A 6 35.711 19.317 17.088 1.00 0.00 C HETATM 77 O DAR A 6 35.908 18.130 17.296 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.205 22.650 21.158 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.065 21.483 19.840 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.894 22.630 22.559 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.201 21.448 22.428 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.219 18.419 17.457 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.504 18.503 18.646 1.00 0.00 H new HETATM 0 HE DAR A 6 33.254 20.011 20.640 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.071 20.319 18.663 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.149 18.806 19.543 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.825 20.933 18.074 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.602 20.776 16.829 1.00 0.00 H new HETATM 0 HA DAR A 6 34.056 18.919 15.830 1.00 0.00 H new HETATM 0 H DAR A 6 34.232 21.718 15.467 1.00 0.00 H new ATOM 91 N GLN A 7 36.478 20.293 17.583 1.00 0.00 N ATOM 92 CA GLN A 7 37.733 20.100 18.283 1.00 0.00 C ATOM 93 C GLN A 7 37.422 19.973 19.768 1.00 0.00 C ATOM 94 O GLN A 7 37.897 20.823 20.523 1.00 0.00 O ATOM 95 CB GLN A 7 38.761 21.184 17.962 1.00 0.00 C ATOM 96 CG GLN A 7 39.238 20.860 16.557 1.00 0.00 C ATOM 97 CD GLN A 7 40.111 21.937 15.920 1.00 0.00 C ATOM 98 OE1 GLN A 7 40.423 22.946 16.545 1.00 0.00 O ATOM 99 NE2 GLN A 7 40.447 21.820 14.641 1.00 0.00 N ATOM 0 H GLN A 7 36.223 21.277 17.499 1.00 0.00 H new ATOM 0 HA GLN A 7 38.213 19.183 17.942 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.316 22.178 18.010 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.587 21.170 18.674 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.798 19.925 16.584 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.368 20.692 15.922 1.00 0.00 H new ATOM 0 HE21 GLN A 7 40.188 20.982 14.120 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.964 22.568 14.179 1.00 0.00 H new HETATM 108 N DGN A 8 36.677 18.958 20.198 1.00 0.00 N HETATM 109 CA DGN A 8 36.385 18.732 21.600 1.00 0.00 C HETATM 110 C DGN A 8 35.804 19.929 22.332 1.00 0.00 C HETATM 111 O DGN A 8 34.709 20.370 21.985 1.00 0.00 O HETATM 112 CB DGN A 8 35.543 17.457 21.721 1.00 0.00 C HETATM 113 CG DGN A 8 35.157 17.148 23.163 1.00 0.00 C HETATM 114 CD DGN A 8 34.069 16.079 23.208 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.332 14.954 23.605 1.00 0.00 O HETATM 116 NE2 DGN A 8 32.835 16.465 22.837 1.00 0.00 N HETATM 0 HE22 DGN A 8 32.066 15.794 22.846 1.00 0.00 H new HETATM 0 HE21 DGN A 8 32.668 17.428 22.546 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.033 16.807 23.715 1.00 0.00 H new HETATM 0 HG2 DGN A 8 34.804 18.055 23.654 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.639 17.564 21.121 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.101 16.616 21.309 1.00 0.00 H new HETATM 0 HA DGN A 8 37.329 18.587 22.125 1.00 0.00 H new TER 125 DGN A 8