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= -0.125 (180deg=-0.135) USER MOD Single : A 4 THR OG1 : rot 68:sc= 0.36 USER MOD Single : A 7 GLN : amide:sc= 0.257 X(o=0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.545 20.493 23.001 1.00 0.00 N ATOM 2 CA ASP A 1 36.178 21.615 23.833 1.00 0.00 C ATOM 3 C ASP A 1 35.894 22.859 22.996 1.00 0.00 C ATOM 4 O ASP A 1 35.030 23.658 23.386 1.00 0.00 O ATOM 5 CB ASP A 1 37.342 21.983 24.757 1.00 0.00 C ATOM 6 CG ASP A 1 37.553 20.949 25.846 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.502 21.190 26.625 1.00 0.00 O ATOM 8 OD2 ASP A 1 36.792 19.968 26.023 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.599 19.633 23.583 1.00 0.00 H new ATOM 0 HA ASP A 1 35.291 21.316 24.391 1.00 0.00 H new ATOM 0 HB2 ASP A 1 38.254 22.081 24.169 1.00 0.00 H new ATOM 0 HB3 ASP A 1 37.150 22.955 25.212 1.00 0.00 H new ATOM 13 N ASP A 2 36.499 22.989 21.816 1.00 0.00 N ATOM 14 CA ASP A 2 36.164 24.038 20.872 1.00 0.00 C ATOM 15 C ASP A 2 35.170 23.493 19.858 1.00 0.00 C ATOM 16 O ASP A 2 35.501 22.466 19.256 1.00 0.00 O ATOM 17 CB ASP A 2 37.457 24.596 20.271 1.00 0.00 C ATOM 18 CG ASP A 2 37.267 25.826 19.403 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.123 26.225 19.107 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.186 26.451 18.832 1.00 0.00 O1- ATOM 0 H ASP A 2 37.237 22.364 21.493 1.00 0.00 H new ATOM 0 HA ASP A 2 35.668 24.881 21.352 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.143 24.841 21.081 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.932 23.816 19.676 1.00 0.00 H new ATOM 25 N PRO A 3 33.994 24.104 19.710 1.00 0.00 N ATOM 26 CA PRO A 3 33.139 24.009 18.542 1.00 0.00 C ATOM 27 C PRO A 3 33.811 24.002 17.171 1.00 0.00 C ATOM 28 O PRO A 3 33.230 23.482 16.217 1.00 0.00 O ATOM 29 CB PRO A 3 32.029 25.037 18.713 1.00 0.00 C ATOM 30 CG PRO A 3 31.945 25.228 20.227 1.00 0.00 C ATOM 31 CD PRO A 3 33.401 25.038 20.644 1.00 0.00 C ATOM 0 HA PRO A 3 32.727 23.000 18.515 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.266 25.971 18.204 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.085 24.680 18.301 1.00 0.00 H new ATOM 0 HG2 PRO A 3 31.568 26.215 20.495 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.286 24.497 20.696 1.00 0.00 H new ATOM 0 HD2 PRO A 3 33.933 25.989 20.628 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.463 24.655 21.663 1.00 0.00 H new ATOM 39 N THR A 4 34.943 24.648 16.902 1.00 0.00 N ATOM 40 CA THR A 4 35.555 24.816 15.608 1.00 0.00 C ATOM 41 C THR A 4 35.908 23.472 14.979 1.00 0.00 C ATOM 42 O THR A 4 36.814 22.809 15.476 1.00 0.00 O ATOM 43 CB THR A 4 36.765 25.758 15.523 1.00 0.00 C ATOM 44 OG1 THR A 4 36.456 26.973 16.170 1.00 0.00 O ATOM 45 CG2 THR A 4 37.160 26.091 14.093 1.00 0.00 C ATOM 0 H THR A 4 35.486 25.095 17.641 1.00 0.00 H new ATOM 0 HA THR A 4 34.773 25.322 15.042 1.00 0.00 H new ATOM 0 HB THR A 4 37.597 25.238 15.998 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.363 26.816 17.133 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.021 26.760 14.100 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.417 25.174 13.564 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.325 26.579 13.589 1.00 0.00 H new HETATM 53 N DPR A 5 35.225 23.037 13.919 1.00 0.00 N HETATM 54 CA DPR A 5 35.369 21.717 13.356 1.00 0.00 C HETATM 55 CB DPR A 5 34.478 21.539 12.130 1.00 0.00 C HETATM 56 CG DPR A 5 33.439 22.623 12.415 1.00 0.00 C HETATM 57 CD DPR A 5 34.228 23.725 13.113 1.00 0.00 C HETATM 58 C DPR A 5 35.197 20.505 14.259 1.00 0.00 C HETATM 59 O DPR A 5 35.434 19.351 13.895 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.978 22.984 11.496 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.635 22.247 13.048 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.577 24.340 13.734 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.699 24.390 12.389 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.013 21.707 11.195 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.039 20.543 12.072 1.00 0.00 H new HETATM 0 HA DPR A 5 36.432 21.715 13.115 1.00 0.00 H new HETATM 67 N DAR A 6 34.619 20.770 15.436 1.00 0.00 N HETATM 68 CA DAR A 6 34.433 19.709 16.408 1.00 0.00 C HETATM 69 CB DAR A 6 33.382 20.239 17.367 1.00 0.00 C HETATM 70 CG DAR A 6 32.684 19.281 18.335 1.00 0.00 C HETATM 71 CD DAR A 6 31.793 20.032 19.323 1.00 0.00 C HETATM 72 NE DAR A 6 32.564 20.692 20.363 1.00 0.00 N HETATM 73 CZ DAR A 6 32.088 21.574 21.253 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.894 22.135 22.164 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.779 21.824 21.373 1.00 0.00 N HETATM 76 C DAR A 6 35.714 19.314 17.133 1.00 0.00 C HETATM 77 O DAR A 6 35.791 18.144 17.501 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.450 22.502 22.061 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.110 21.337 20.777 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.517 22.805 22.835 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.885 21.893 22.187 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.083 18.567 17.772 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.432 18.707 18.882 1.00 0.00 H new HETATM 0 HE DAR A 6 33.556 20.464 20.421 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.201 20.773 18.786 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.091 19.334 19.780 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.852 21.020 17.965 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.607 20.718 16.768 1.00 0.00 H new HETATM 0 HA DAR A 6 34.122 18.787 15.917 1.00 0.00 H new HETATM 0 H DAR A 6 34.082 21.634 15.515 1.00 0.00 H new ATOM 91 N GLN A 7 36.598 20.242 17.494 1.00 0.00 N ATOM 92 CA GLN A 7 37.776 20.005 18.296 1.00 0.00 C ATOM 93 C GLN A 7 37.589 19.841 19.800 1.00 0.00 C ATOM 94 O GLN A 7 38.032 20.668 20.598 1.00 0.00 O ATOM 95 CB GLN A 7 38.859 20.998 17.891 1.00 0.00 C ATOM 96 CG GLN A 7 39.302 20.932 16.425 1.00 0.00 C ATOM 97 CD GLN A 7 40.136 22.179 16.133 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.204 22.299 16.715 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.713 23.089 15.258 1.00 0.00 N ATOM 0 H GLN A 7 36.500 21.219 17.219 1.00 0.00 H new ATOM 0 HA GLN A 7 38.101 18.992 18.059 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.499 22.006 18.098 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.732 20.835 18.523 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.886 20.030 16.243 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.435 20.889 15.765 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.817 22.965 14.786 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.285 23.910 15.060 1.00 0.00 H new HETATM 108 N DGN A 8 36.864 18.779 20.159 1.00 0.00 N HETATM 109 CA DGN A 8 36.508 18.511 21.535 1.00 0.00 C HETATM 110 C DGN A 8 35.812 19.655 22.260 1.00 0.00 C HETATM 111 O DGN A 8 34.597 19.711 22.119 1.00 0.00 O HETATM 112 CB DGN A 8 35.692 17.216 21.526 1.00 0.00 C HETATM 113 CG DGN A 8 36.496 15.953 21.244 1.00 0.00 C HETATM 114 CD DGN A 8 35.714 14.734 21.693 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.536 14.495 22.888 1.00 0.00 O HETATM 116 NE2 DGN A 8 35.059 14.024 20.769 1.00 0.00 N HETATM 0 HE22 DGN A 8 34.525 13.199 21.043 1.00 0.00 H new HETATM 0 HE21 DGN A 8 35.093 14.307 19.790 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.717 15.882 20.179 1.00 0.00 H new HETATM 0 HG2 DGN A 8 37.452 15.996 21.766 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.199 17.107 22.492 1.00 0.00 H new HETATM 0 HB2 DGN A 8 34.906 17.304 20.776 1.00 0.00 H new HETATM 0 HA DGN A 8 37.419 18.400 22.124 1.00 0.00 H new TER 125 DGN A 8