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+ -140:sc= 0.574 (180deg=0.246) USER MOD Single : A 4 THR OG1 : rot 91:sc= 1.15 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.571 20.479 23.316 1.00 0.00 N ATOM 2 CA ASP A 1 36.229 21.699 24.038 1.00 0.00 C ATOM 3 C ASP A 1 36.038 22.924 23.171 1.00 0.00 C ATOM 4 O ASP A 1 35.474 23.913 23.644 1.00 0.00 O ATOM 5 CB ASP A 1 37.416 22.009 24.942 1.00 0.00 C ATOM 6 CG ASP A 1 38.720 22.264 24.203 1.00 0.00 C ATOM 7 OD1 ASP A 1 39.273 21.314 23.602 1.00 0.00 O ATOM 8 OD2 ASP A 1 39.179 23.418 24.301 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.062 19.674 23.734 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.596 20.313 23.381 1.00 0.00 H new ATOM 0 HA ASP A 1 35.283 21.511 24.545 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.178 22.885 25.546 1.00 0.00 H new ATOM 0 HB3 ASP A 1 37.560 21.176 25.630 1.00 0.00 H new ATOM 13 N ASP A 2 36.400 23.064 21.893 1.00 0.00 N ATOM 14 CA ASP A 2 36.104 24.156 20.996 1.00 0.00 C ATOM 15 C ASP A 2 35.156 23.638 19.918 1.00 0.00 C ATOM 16 O ASP A 2 35.502 22.580 19.407 1.00 0.00 O ATOM 17 CB ASP A 2 37.364 24.826 20.459 1.00 0.00 C ATOM 18 CG ASP A 2 37.141 26.123 19.696 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.999 27.006 19.939 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.128 26.310 18.994 1.00 0.00 O1- ATOM 0 H ASP A 2 36.957 22.346 21.430 1.00 0.00 H new ATOM 0 HA ASP A 2 35.601 24.961 21.532 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.032 25.028 21.296 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.877 24.123 19.803 1.00 0.00 H new ATOM 25 N PRO A 3 34.001 24.233 19.612 1.00 0.00 N ATOM 26 CA PRO A 3 33.172 23.801 18.512 1.00 0.00 C ATOM 27 C PRO A 3 33.737 23.880 17.104 1.00 0.00 C ATOM 28 O PRO A 3 33.230 23.251 16.177 1.00 0.00 O ATOM 29 CB PRO A 3 31.871 24.591 18.652 1.00 0.00 C ATOM 30 CG PRO A 3 32.230 25.876 19.388 1.00 0.00 C ATOM 31 CD PRO A 3 33.297 25.284 20.301 1.00 0.00 C ATOM 0 HA PRO A 3 33.054 22.721 18.603 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.441 24.810 17.674 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.127 24.020 19.207 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.614 26.654 18.729 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.390 26.306 19.933 1.00 0.00 H new ATOM 0 HD2 PRO A 3 33.996 26.061 20.610 1.00 0.00 H new ATOM 0 HD3 PRO A 3 32.836 24.892 21.208 1.00 0.00 H new ATOM 39 N THR A 4 34.779 24.705 16.940 1.00 0.00 N ATOM 40 CA THR A 4 35.429 24.908 15.665 1.00 0.00 C ATOM 41 C THR A 4 35.818 23.574 15.034 1.00 0.00 C ATOM 42 O THR A 4 36.627 22.787 15.514 1.00 0.00 O ATOM 43 CB THR A 4 36.653 25.807 15.803 1.00 0.00 C ATOM 44 OG1 THR A 4 36.340 26.987 16.510 1.00 0.00 O ATOM 45 CG2 THR A 4 37.204 26.198 14.441 1.00 0.00 C ATOM 0 H THR A 4 35.188 25.248 17.701 1.00 0.00 H new ATOM 0 HA THR A 4 34.716 25.407 15.009 1.00 0.00 H new ATOM 0 HB THR A 4 37.402 25.237 16.352 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.496 26.846 17.467 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.076 26.839 14.572 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.492 25.300 13.894 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.440 26.735 13.880 1.00 0.00 H new HETATM 53 N DPR A 5 35.197 23.137 13.942 1.00 0.00 N HETATM 54 CA DPR A 5 35.518 21.838 13.386 1.00 0.00 C HETATM 55 CB DPR A 5 34.676 21.669 12.127 1.00 0.00 C HETATM 56 CG DPR A 5 33.590 22.716 12.311 1.00 0.00 C HETATM 57 CD DPR A 5 34.260 23.843 13.092 1.00 0.00 C HETATM 58 C DPR A 5 35.365 20.639 14.308 1.00 0.00 C HETATM 59 O DPR A 5 36.094 19.666 14.117 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.215 23.069 11.350 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.738 22.310 12.856 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.538 24.415 13.675 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.766 24.547 12.431 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.259 21.844 11.223 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.261 20.664 12.049 1.00 0.00 H new HETATM 0 HA DPR A 5 36.589 21.842 13.185 1.00 0.00 H new HETATM 67 N DAR A 6 34.608 20.720 15.402 1.00 0.00 N HETATM 68 CA DAR A 6 34.453 19.684 16.409 1.00 0.00 C HETATM 69 CB DAR A 6 33.329 20.123 17.347 1.00 0.00 C HETATM 70 CG DAR A 6 32.657 19.005 18.146 1.00 0.00 C HETATM 71 CD DAR A 6 31.741 19.489 19.273 1.00 0.00 C HETATM 72 NE DAR A 6 32.349 20.282 20.343 1.00 0.00 N HETATM 73 CZ DAR A 6 31.745 21.285 21.004 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.447 22.124 21.775 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.425 21.433 20.886 1.00 0.00 N HETATM 76 C DAR A 6 35.686 19.329 17.220 1.00 0.00 C HETATM 77 O DAR A 6 35.888 18.144 17.514 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.950 22.188 21.380 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.890 20.791 20.301 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.973 22.880 22.270 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.456 22.008 21.868 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.075 18.387 17.462 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.430 18.366 18.573 1.00 0.00 H new HETATM 0 HE DAR A 6 33.308 20.055 20.608 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.943 20.082 18.827 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.274 18.615 19.726 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.731 20.855 18.048 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.567 20.632 16.757 1.00 0.00 H new HETATM 0 HA DAR A 6 34.233 18.766 15.864 1.00 0.00 H new HETATM 0 H DAR A 6 34.011 21.547 15.425 1.00 0.00 H new ATOM 91 N GLN A 7 36.529 20.310 17.521 1.00 0.00 N ATOM 92 CA GLN A 7 37.736 20.232 18.323 1.00 0.00 C ATOM 93 C GLN A 7 37.355 20.162 19.796 1.00 0.00 C ATOM 94 O GLN A 7 37.868 20.913 20.619 1.00 0.00 O ATOM 95 CB GLN A 7 38.625 21.426 17.987 1.00 0.00 C ATOM 96 CG GLN A 7 39.346 21.211 16.655 1.00 0.00 C ATOM 97 CD GLN A 7 40.193 22.411 16.280 1.00 0.00 C ATOM 98 OE1 GLN A 7 39.862 23.388 15.611 1.00 0.00 O ATOM 99 NE2 GLN A 7 41.465 22.343 16.696 1.00 0.00 N ATOM 0 H GLN A 7 36.369 21.258 17.180 1.00 0.00 H new ATOM 0 HA GLN A 7 38.306 19.330 18.101 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.021 22.332 17.936 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.356 21.575 18.781 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.978 20.325 16.721 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.613 21.022 15.870 1.00 0.00 H new ATOM 0 HE21 GLN A 7 41.778 21.548 17.253 1.00 0.00 H new ATOM 0 HE22 GLN A 7 42.121 23.086 16.455 1.00 0.00 H new HETATM 108 N DGN A 8 36.467 19.240 20.187 1.00 0.00 N HETATM 109 CA DGN A 8 36.384 18.864 21.585 1.00 0.00 C HETATM 110 C DGN A 8 35.745 19.987 22.390 1.00 0.00 C HETATM 111 O DGN A 8 34.608 20.368 22.131 1.00 0.00 O HETATM 112 CB DGN A 8 35.633 17.539 21.689 1.00 0.00 C HETATM 113 CG DGN A 8 35.666 16.863 23.060 1.00 0.00 C HETATM 114 CD DGN A 8 36.980 16.151 23.348 1.00 0.00 C HETATM 115 OE1 DGN A 8 37.981 16.405 22.680 1.00 0.00 O HETATM 116 NE2 DGN A 8 37.055 15.312 24.386 1.00 0.00 N HETATM 0 HE22 DGN A 8 37.930 14.829 24.589 1.00 0.00 H new HETATM 0 HE21 DGN A 8 36.237 15.155 24.975 1.00 0.00 H new HETATM 0 HG3 DGN A 8 35.490 17.613 23.831 1.00 0.00 H new HETATM 0 HG2 DGN A 8 34.849 16.144 23.123 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.592 17.710 21.414 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.048 16.849 20.954 1.00 0.00 H new HETATM 0 HA DGN A 8 37.376 18.714 22.011 1.00 0.00 H new TER 125 DGN A 8