USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 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 1 ASP H3 : 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 4 THR OG1 : rot 89:sc= 1.29 USER MOD Single : A 7 GLN : amide:sc= 0.223 X(o=0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.346 20.416 23.165 1.00 0.00 N ATOM 2 CA ASP A 1 35.902 21.596 23.887 1.00 0.00 C ATOM 3 C ASP A 1 35.685 22.759 22.936 1.00 0.00 C ATOM 4 O ASP A 1 34.803 23.554 23.251 1.00 0.00 O ATOM 5 CB ASP A 1 36.890 21.957 24.981 1.00 0.00 C ATOM 6 CG ASP A 1 37.300 20.843 25.939 1.00 0.00 C ATOM 7 OD1 ASP A 1 37.044 19.656 25.653 1.00 0.00 O ATOM 8 OD2 ASP A 1 37.876 21.105 27.021 1.00 0.00 O1- ATOM 0 HA ASP A 1 34.946 21.371 24.360 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.792 22.346 24.508 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.463 22.769 25.569 1.00 0.00 H new ATOM 13 N ASP A 2 36.389 22.920 21.814 1.00 0.00 N ATOM 14 CA ASP A 2 36.367 24.029 20.871 1.00 0.00 C ATOM 15 C ASP A 2 35.322 23.687 19.813 1.00 0.00 C ATOM 16 O ASP A 2 35.587 22.747 19.067 1.00 0.00 O ATOM 17 CB ASP A 2 37.773 24.209 20.314 1.00 0.00 C ATOM 18 CG ASP A 2 37.898 25.427 19.411 1.00 0.00 C ATOM 19 OD1 ASP A 2 39.071 25.792 19.173 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.893 25.960 18.889 1.00 0.00 O1- ATOM 0 H ASP A 2 37.053 22.204 21.518 1.00 0.00 H new ATOM 0 HA ASP A 2 36.089 24.981 21.322 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.477 24.302 21.141 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.054 23.317 19.754 1.00 0.00 H new ATOM 25 N PRO A 3 34.208 24.385 19.626 1.00 0.00 N ATOM 26 CA PRO A 3 33.268 23.936 18.613 1.00 0.00 C ATOM 27 C PRO A 3 33.793 23.919 17.184 1.00 0.00 C ATOM 28 O PRO A 3 33.203 23.335 16.277 1.00 0.00 O ATOM 29 CB PRO A 3 32.086 24.890 18.724 1.00 0.00 C ATOM 30 CG PRO A 3 32.472 26.062 19.631 1.00 0.00 C ATOM 31 CD PRO A 3 33.748 25.582 20.313 1.00 0.00 C ATOM 0 HA PRO A 3 33.024 22.891 18.804 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.804 25.256 17.737 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.219 24.369 19.131 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.642 26.973 19.058 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.689 26.283 20.356 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.513 26.358 20.278 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.559 25.368 21.365 1.00 0.00 H new ATOM 39 N THR A 4 34.890 24.627 16.894 1.00 0.00 N ATOM 40 CA THR A 4 35.401 24.871 15.556 1.00 0.00 C ATOM 41 C THR A 4 35.851 23.562 14.912 1.00 0.00 C ATOM 42 O THR A 4 36.742 22.972 15.519 1.00 0.00 O ATOM 43 CB THR A 4 36.505 25.928 15.551 1.00 0.00 C ATOM 44 OG1 THR A 4 36.230 26.924 16.517 1.00 0.00 O ATOM 45 CG2 THR A 4 36.616 26.661 14.215 1.00 0.00 C ATOM 0 H THR A 4 35.463 25.059 17.619 1.00 0.00 H new ATOM 0 HA THR A 4 34.590 25.278 14.952 1.00 0.00 H new ATOM 0 HB THR A 4 37.430 25.389 15.757 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.624 26.664 17.376 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.416 27.399 14.270 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.838 25.944 13.424 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.674 27.163 13.996 1.00 0.00 H new HETATM 53 N DPR A 5 35.123 23.040 13.918 1.00 0.00 N HETATM 54 CA DPR A 5 35.419 21.757 13.332 1.00 0.00 C HETATM 55 CB DPR A 5 34.587 21.787 12.044 1.00 0.00 C HETATM 56 CG DPR A 5 33.374 22.680 12.318 1.00 0.00 C HETATM 57 CD DPR A 5 34.110 23.726 13.147 1.00 0.00 C HETATM 58 C DPR A 5 35.214 20.556 14.249 1.00 0.00 C HETATM 59 O DPR A 5 35.548 19.457 13.809 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.924 23.086 11.412 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.581 22.173 12.868 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.417 24.250 13.805 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.564 24.477 12.500 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.175 22.178 11.214 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.271 20.782 11.765 1.00 0.00 H new HETATM 0 HA DPR A 5 36.480 21.610 13.130 1.00 0.00 H new HETATM 67 N DAR A 6 34.591 20.663 15.430 1.00 0.00 N HETATM 68 CA DAR A 6 34.392 19.668 16.456 1.00 0.00 C HETATM 69 CB DAR A 6 33.318 20.145 17.425 1.00 0.00 C HETATM 70 CG DAR A 6 32.907 18.970 18.303 1.00 0.00 C HETATM 71 CD DAR A 6 31.800 19.412 19.265 1.00 0.00 C HETATM 72 NE DAR A 6 32.199 20.465 20.200 1.00 0.00 N HETATM 73 CZ DAR A 6 31.533 21.565 20.579 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.090 22.359 21.501 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.284 21.805 20.150 1.00 0.00 N HETATM 76 C DAR A 6 35.672 19.201 17.137 1.00 0.00 C HETATM 77 O DAR A 6 35.790 18.006 17.374 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.795 22.648 20.450 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.824 21.144 19.524 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.605 23.202 21.808 1.00 0.00 H new HETATM 0 HH11 DAR A 6 32.999 22.121 21.897 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.556 18.145 17.683 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.767 18.604 18.865 1.00 0.00 H new HETATM 0 HE DAR A 6 33.118 20.344 20.625 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.948 19.763 18.683 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.462 18.546 19.834 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.697 20.963 18.038 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.457 20.529 16.878 1.00 0.00 H new HETATM 0 HA DAR A 6 34.036 18.760 15.970 1.00 0.00 H new HETATM 0 H DAR A 6 34.044 21.524 15.441 1.00 0.00 H new ATOM 91 N GLN A 7 36.543 20.162 17.435 1.00 0.00 N ATOM 92 CA GLN A 7 37.777 19.911 18.163 1.00 0.00 C ATOM 93 C GLN A 7 37.595 19.867 19.675 1.00 0.00 C ATOM 94 O GLN A 7 38.131 20.683 20.414 1.00 0.00 O ATOM 95 CB GLN A 7 38.832 20.984 17.863 1.00 0.00 C ATOM 96 CG GLN A 7 39.227 21.051 16.389 1.00 0.00 C ATOM 97 CD GLN A 7 40.039 22.291 16.027 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.145 22.529 16.514 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.605 23.133 15.092 1.00 0.00 N ATOM 0 H GLN A 7 36.409 21.139 17.176 1.00 0.00 H new ATOM 0 HA GLN A 7 38.103 18.930 17.818 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.449 21.956 18.173 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.721 20.786 18.461 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.805 20.162 16.136 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.324 21.028 15.779 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.696 22.984 14.654 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.182 23.927 14.813 1.00 0.00 H new HETATM 108 N DGN A 8 36.797 18.913 20.161 1.00 0.00 N HETATM 109 CA DGN A 8 36.594 18.653 21.573 1.00 0.00 C HETATM 110 C DGN A 8 35.725 19.739 22.187 1.00 0.00 C HETATM 111 O DGN A 8 34.607 20.024 21.767 1.00 0.00 O HETATM 112 CB DGN A 8 35.762 17.379 21.782 1.00 0.00 C HETATM 113 CG DGN A 8 35.990 16.751 23.149 1.00 0.00 C HETATM 114 CD DGN A 8 35.581 15.294 23.301 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.218 14.606 22.356 1.00 0.00 O HETATM 116 NE2 DGN A 8 35.637 14.787 24.536 1.00 0.00 N HETATM 0 HE22 DGN A 8 35.375 13.815 24.701 1.00 0.00 H new HETATM 0 HE21 DGN A 8 35.942 15.372 25.314 1.00 0.00 H new HETATM 0 HG3 DGN A 8 37.049 16.835 23.391 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.446 17.338 23.889 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.704 17.617 21.667 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.012 16.655 21.007 1.00 0.00 H new HETATM 0 HA DGN A 8 37.588 18.588 22.016 1.00 0.00 H new TER 125 DGN A 8