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 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+ -157:sc= 0 (180deg=-0.628) USER MOD Single : A 4 THR OG1 : rot 102:sc= 1.29 USER MOD Single : A 7 GLN : amide:sc= 0.819 K(o=0.82,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.372 20.344 23.321 1.00 0.00 N ATOM 2 CA ASP A 1 35.544 21.441 23.759 1.00 0.00 C ATOM 3 C ASP A 1 35.490 22.656 22.839 1.00 0.00 C ATOM 4 O ASP A 1 34.622 23.504 23.002 1.00 0.00 O ATOM 5 CB ASP A 1 35.948 21.894 25.162 1.00 0.00 C ATOM 6 CG ASP A 1 36.248 20.713 26.080 1.00 0.00 C ATOM 7 OD1 ASP A 1 37.291 20.746 26.782 1.00 0.00 O ATOM 8 OD2 ASP A 1 35.365 19.860 26.293 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.051 19.465 23.774 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.361 20.529 23.585 1.00 0.00 H new ATOM 0 HA ASP A 1 34.537 21.024 23.745 1.00 0.00 H new ATOM 0 HB2 ASP A 1 36.827 22.535 25.097 1.00 0.00 H new ATOM 0 HB3 ASP A 1 35.147 22.494 25.594 1.00 0.00 H new ATOM 13 N ASP A 2 36.464 22.965 21.974 1.00 0.00 N ATOM 14 CA ASP A 2 36.407 24.017 20.970 1.00 0.00 C ATOM 15 C ASP A 2 35.397 23.639 19.902 1.00 0.00 C ATOM 16 O ASP A 2 35.628 22.594 19.288 1.00 0.00 O ATOM 17 CB ASP A 2 37.812 24.266 20.417 1.00 0.00 C ATOM 18 CG ASP A 2 37.855 25.345 19.352 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.980 25.725 18.970 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.856 25.901 18.838 1.00 0.00 O1- ATOM 0 H ASP A 2 37.351 22.461 21.960 1.00 0.00 H new ATOM 0 HA ASP A 2 36.068 24.957 21.406 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.473 24.548 21.237 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.200 23.337 19.999 1.00 0.00 H new ATOM 25 N PRO A 3 34.350 24.409 19.613 1.00 0.00 N ATOM 26 CA PRO A 3 33.388 24.130 18.563 1.00 0.00 C ATOM 27 C PRO A 3 33.826 23.917 17.125 1.00 0.00 C ATOM 28 O PRO A 3 33.186 23.207 16.354 1.00 0.00 O ATOM 29 CB PRO A 3 32.270 25.162 18.689 1.00 0.00 C ATOM 30 CG PRO A 3 32.422 25.815 20.057 1.00 0.00 C ATOM 31 CD PRO A 3 33.858 25.490 20.440 1.00 0.00 C ATOM 0 HA PRO A 3 33.079 23.104 18.762 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.341 25.906 17.896 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.294 24.687 18.594 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.251 26.891 20.011 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.712 25.410 20.778 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.487 26.372 20.315 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.909 25.209 21.492 1.00 0.00 H new ATOM 39 N THR A 4 34.921 24.621 16.825 1.00 0.00 N ATOM 40 CA THR A 4 35.462 24.776 15.497 1.00 0.00 C ATOM 41 C THR A 4 35.684 23.362 14.972 1.00 0.00 C ATOM 42 O THR A 4 36.464 22.605 15.541 1.00 0.00 O ATOM 43 CB THR A 4 36.750 25.600 15.475 1.00 0.00 C ATOM 44 OG1 THR A 4 36.534 26.684 16.347 1.00 0.00 O ATOM 45 CG2 THR A 4 36.979 26.172 14.078 1.00 0.00 C ATOM 0 H THR A 4 35.465 25.111 17.535 1.00 0.00 H new ATOM 0 HA THR A 4 34.772 25.334 14.864 1.00 0.00 H new ATOM 0 HB THR A 4 37.605 24.987 15.759 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.977 26.508 17.203 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.898 26.758 14.071 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.063 25.356 13.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.140 26.811 13.804 1.00 0.00 H new HETATM 53 N DPR A 5 34.996 22.964 13.899 1.00 0.00 N HETATM 54 CA DPR A 5 35.159 21.650 13.297 1.00 0.00 C HETATM 55 CB DPR A 5 34.274 21.615 12.069 1.00 0.00 C HETATM 56 CG DPR A 5 33.301 22.783 12.259 1.00 0.00 C HETATM 57 CD DPR A 5 34.143 23.775 13.058 1.00 0.00 C HETATM 58 C DPR A 5 35.016 20.488 14.276 1.00 0.00 C HETATM 59 O DPR A 5 35.114 19.341 13.850 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.974 23.200 11.306 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.404 22.482 12.800 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.513 24.433 13.656 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.732 24.411 12.398 1.00 0.00 H new HETATM 0 HB3 DPR A 5 34.858 21.731 11.156 1.00 0.00 H new HETATM 0 HB2 DPR A 5 33.743 20.666 11.990 1.00 0.00 H new HETATM 0 HA DPR A 5 36.190 21.495 12.978 1.00 0.00 H new HETATM 67 N DAR A 6 34.534 20.689 15.496 1.00 0.00 N HETATM 68 CA DAR A 6 34.401 19.792 16.631 1.00 0.00 C HETATM 69 CB DAR A 6 33.339 20.193 17.654 1.00 0.00 C HETATM 70 CG DAR A 6 33.043 19.067 18.636 1.00 0.00 C HETATM 71 CD DAR A 6 32.066 19.548 19.697 1.00 0.00 C HETATM 72 NE DAR A 6 32.561 20.606 20.580 1.00 0.00 N HETATM 73 CZ DAR A 6 31.721 21.276 21.381 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.170 22.266 22.175 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.420 21.013 21.452 1.00 0.00 N HETATM 76 C DAR A 6 35.756 19.349 17.143 1.00 0.00 C HETATM 77 O DAR A 6 35.880 18.155 17.400 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.824 21.553 22.079 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.018 20.271 20.880 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.521 22.769 22.780 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.159 22.514 22.171 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.625 18.211 18.106 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.967 18.731 19.106 1.00 0.00 H new HETATM 0 HE DAR A 6 33.555 20.835 20.586 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.165 19.907 19.200 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.774 18.695 20.310 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.676 21.073 18.202 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.422 20.473 17.135 1.00 0.00 H new HETATM 0 HA DAR A 6 33.943 18.869 16.275 1.00 0.00 H new HETATM 0 H DAR A 6 33.941 21.516 15.427 1.00 0.00 H new ATOM 91 N GLN A 7 36.659 20.273 17.514 1.00 0.00 N ATOM 92 CA GLN A 7 37.918 19.989 18.163 1.00 0.00 C ATOM 93 C GLN A 7 37.749 19.959 19.673 1.00 0.00 C ATOM 94 O GLN A 7 38.229 20.751 20.476 1.00 0.00 O ATOM 95 CB GLN A 7 38.893 21.078 17.731 1.00 0.00 C ATOM 96 CG GLN A 7 39.464 20.718 16.362 1.00 0.00 C ATOM 97 CD GLN A 7 39.983 21.911 15.583 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.176 22.164 15.674 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.185 22.670 14.831 1.00 0.00 N ATOM 0 H GLN A 7 36.512 21.270 17.357 1.00 0.00 H new ATOM 0 HA GLN A 7 38.296 19.008 17.876 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.386 22.042 17.686 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.697 21.175 18.461 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.275 20.001 16.494 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.691 20.221 15.776 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.191 22.452 14.761 1.00 0.00 H new ATOM 0 HE22 GLN A 7 39.569 23.469 14.326 1.00 0.00 H new HETATM 108 N DGN A 8 37.026 18.947 20.173 1.00 0.00 N HETATM 109 CA DGN A 8 36.841 18.625 21.570 1.00 0.00 C HETATM 110 C DGN A 8 35.989 19.697 22.213 1.00 0.00 C HETATM 111 O DGN A 8 34.888 19.923 21.711 1.00 0.00 O HETATM 112 CB DGN A 8 36.238 17.235 21.794 1.00 0.00 C HETATM 113 CG DGN A 8 36.129 16.713 23.216 1.00 0.00 C HETATM 114 CD DGN A 8 35.693 15.261 23.428 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.565 14.512 22.462 1.00 0.00 O HETATM 116 NE2 DGN A 8 35.320 14.923 24.661 1.00 0.00 N HETATM 0 HE22 DGN A 8 35.020 13.969 24.859 1.00 0.00 H new HETATM 0 HE21 DGN A 8 35.334 15.619 25.407 1.00 0.00 H new HETATM 0 HG3 DGN A 8 37.101 16.840 23.692 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.426 17.352 23.751 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.237 17.235 21.363 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.831 16.520 21.223 1.00 0.00 H new HETATM 0 HA DGN A 8 37.825 18.597 22.039 1.00 0.00 H new TER 125 DGN A 8