USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 90:sc= 1.23 USER MOD Single : A 7 GLN : amide:sc= 0.627 K(o=0.63,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.551 20.468 23.069 1.00 0.00 N ATOM 2 CA ASP A 1 35.948 21.610 23.739 1.00 0.00 C ATOM 3 C ASP A 1 36.025 22.930 22.995 1.00 0.00 C ATOM 4 O ASP A 1 35.574 23.923 23.571 1.00 0.00 O ATOM 5 CB ASP A 1 36.508 21.653 25.161 1.00 0.00 C ATOM 6 CG ASP A 1 38.025 21.615 25.291 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.445 21.300 26.434 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.759 22.042 24.369 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.443 19.621 23.662 1.00 0.00 H new ATOM 0 HA ASP A 1 34.868 21.463 23.766 1.00 0.00 H new ATOM 0 HB2 ASP A 1 36.146 22.561 25.644 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.096 20.811 25.716 1.00 0.00 H new ATOM 13 N ASP A 2 36.562 22.998 21.780 1.00 0.00 N ATOM 14 CA ASP A 2 36.327 24.051 20.816 1.00 0.00 C ATOM 15 C ASP A 2 35.337 23.574 19.761 1.00 0.00 C ATOM 16 O ASP A 2 35.595 22.571 19.097 1.00 0.00 O ATOM 17 CB ASP A 2 37.694 24.366 20.219 1.00 0.00 C ATOM 18 CG ASP A 2 37.772 25.388 19.092 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.741 25.970 18.710 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.889 25.618 18.589 1.00 0.00 O1- ATOM 0 H ASP A 2 37.201 22.284 21.432 1.00 0.00 H new ATOM 0 HA ASP A 2 35.889 24.944 21.263 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.338 24.713 21.027 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.119 23.432 19.851 1.00 0.00 H new ATOM 25 N PRO A 3 34.188 24.232 19.614 1.00 0.00 N ATOM 26 CA PRO A 3 33.226 23.864 18.586 1.00 0.00 C ATOM 27 C PRO A 3 33.668 24.166 17.162 1.00 0.00 C ATOM 28 O PRO A 3 32.918 23.643 16.336 1.00 0.00 O ATOM 29 CB PRO A 3 31.907 24.528 18.967 1.00 0.00 C ATOM 30 CG PRO A 3 32.530 25.871 19.361 1.00 0.00 C ATOM 31 CD PRO A 3 33.710 25.452 20.225 1.00 0.00 C ATOM 0 HA PRO A 3 33.120 22.779 18.561 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.200 24.601 18.140 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.389 24.030 19.787 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.849 26.441 18.488 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.828 26.497 19.911 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.484 26.219 20.239 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.407 25.286 21.259 1.00 0.00 H new ATOM 39 N THR A 4 34.735 24.873 16.802 1.00 0.00 N ATOM 40 CA THR A 4 35.376 25.013 15.510 1.00 0.00 C ATOM 41 C THR A 4 35.805 23.638 15.032 1.00 0.00 C ATOM 42 O THR A 4 36.690 23.053 15.655 1.00 0.00 O ATOM 43 CB THR A 4 36.554 25.981 15.465 1.00 0.00 C ATOM 44 OG1 THR A 4 36.265 27.076 16.304 1.00 0.00 O ATOM 45 CG2 THR A 4 36.848 26.553 14.075 1.00 0.00 C ATOM 0 H THR A 4 35.227 25.428 17.502 1.00 0.00 H new ATOM 0 HA THR A 4 34.634 25.459 14.847 1.00 0.00 H new ATOM 0 HB THR A 4 37.426 25.408 15.779 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.590 26.889 17.210 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.699 27.231 14.133 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.079 25.739 13.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.975 27.097 13.713 1.00 0.00 H new HETATM 53 N DPR A 5 35.173 23.045 14.012 1.00 0.00 N HETATM 54 CA DPR A 5 35.558 21.756 13.487 1.00 0.00 C HETATM 55 CB DPR A 5 34.822 21.585 12.156 1.00 0.00 C HETATM 56 CG DPR A 5 33.513 22.292 12.509 1.00 0.00 C HETATM 57 CD DPR A 5 33.999 23.500 13.291 1.00 0.00 C HETATM 58 C DPR A 5 35.334 20.593 14.437 1.00 0.00 C HETATM 59 O DPR A 5 35.961 19.553 14.269 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.954 22.581 11.619 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.857 21.658 13.105 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.231 23.859 13.977 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.243 24.327 12.625 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.344 22.057 11.324 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.676 20.539 11.888 1.00 0.00 H new HETATM 0 HA DPR A 5 36.638 21.738 13.343 1.00 0.00 H new HETATM 67 N DAR A 6 34.543 20.752 15.502 1.00 0.00 N HETATM 68 CA DAR A 6 34.303 19.721 16.487 1.00 0.00 C HETATM 69 CB DAR A 6 33.278 20.263 17.467 1.00 0.00 C HETATM 70 CG DAR A 6 32.563 19.287 18.395 1.00 0.00 C HETATM 71 CD DAR A 6 31.616 19.927 19.405 1.00 0.00 C HETATM 72 NE DAR A 6 32.360 20.490 20.530 1.00 0.00 N HETATM 73 CZ DAR A 6 31.764 21.263 21.447 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.372 21.398 22.629 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.600 21.899 21.249 1.00 0.00 N HETATM 76 C DAR A 6 35.578 19.210 17.149 1.00 0.00 C HETATM 77 O DAR A 6 35.700 18.028 17.457 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.200 22.473 21.991 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.115 21.808 20.356 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.952 21.978 23.355 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.256 20.921 22.805 1.00 0.00 H new HETATM 0 HG3 DAR A 6 31.997 18.581 17.787 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.313 18.711 18.938 1.00 0.00 H new HETATM 0 HE DAR A 6 33.356 20.290 20.619 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.035 20.711 18.919 1.00 0.00 H new HETATM 0 HD2 DAR A 6 30.907 19.183 19.768 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.777 21.006 18.090 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.517 20.789 16.891 1.00 0.00 H new HETATM 0 HA DAR A 6 33.906 18.829 16.003 1.00 0.00 H new HETATM 0 H DAR A 6 34.049 21.642 15.564 1.00 0.00 H new ATOM 91 N GLN A 7 36.414 20.158 17.570 1.00 0.00 N ATOM 92 CA GLN A 7 37.691 19.844 18.190 1.00 0.00 C ATOM 93 C GLN A 7 37.537 19.885 19.701 1.00 0.00 C ATOM 94 O GLN A 7 38.118 20.637 20.479 1.00 0.00 O ATOM 95 CB GLN A 7 38.756 20.809 17.672 1.00 0.00 C ATOM 96 CG GLN A 7 38.991 20.647 16.169 1.00 0.00 C ATOM 97 CD GLN A 7 39.870 21.798 15.693 1.00 0.00 C ATOM 98 OE1 GLN A 7 40.996 21.576 15.257 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.480 23.055 15.821 1.00 0.00 N ATOM 0 H GLN A 7 36.223 21.157 17.490 1.00 0.00 H new ATOM 0 HA GLN A 7 38.016 18.838 17.927 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.451 21.834 17.883 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.691 20.638 18.206 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.472 19.691 15.961 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.041 20.649 15.634 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.549 23.266 16.181 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.110 23.814 15.560 1.00 0.00 H new HETATM 108 N DGN A 8 36.824 18.883 20.221 1.00 0.00 N HETATM 109 CA DGN A 8 36.691 18.560 21.635 1.00 0.00 C HETATM 110 C DGN A 8 35.850 19.623 22.317 1.00 0.00 C HETATM 111 O DGN A 8 34.625 19.721 22.177 1.00 0.00 O HETATM 112 CB DGN A 8 36.136 17.155 21.854 1.00 0.00 C HETATM 113 CG DGN A 8 37.018 16.015 21.361 1.00 0.00 C HETATM 114 CD DGN A 8 36.696 14.718 22.088 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.826 14.659 22.951 1.00 0.00 O HETATM 116 NE2 DGN A 8 37.312 13.628 21.624 1.00 0.00 N HETATM 0 HE22 DGN A 8 37.145 12.722 22.062 1.00 0.00 H new HETATM 0 HE21 DGN A 8 37.950 13.701 20.832 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.876 15.879 20.289 1.00 0.00 H new HETATM 0 HG2 DGN A 8 38.067 16.270 21.514 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.956 17.017 22.920 1.00 0.00 H new HETATM 0 HB2 DGN A 8 35.169 17.084 21.356 1.00 0.00 H new HETATM 0 HA DGN A 8 37.682 18.558 22.088 1.00 0.00 H new TER 125 DGN A 8