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+ -165:sc= -0.0152 (180deg=-0.318) USER MOD Single : A 4 THR OG1 : rot 80:sc= 0.84 USER MOD Single : A 7 GLN : amide:sc= 0.827 K(o=0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.545 20.569 23.198 1.00 0.00 N ATOM 2 CA ASP A 1 36.038 21.721 23.918 1.00 0.00 C ATOM 3 C ASP A 1 35.761 22.890 22.976 1.00 0.00 C ATOM 4 O ASP A 1 34.894 23.681 23.313 1.00 0.00 O ATOM 5 CB ASP A 1 37.036 22.094 25.006 1.00 0.00 C ATOM 6 CG ASP A 1 37.553 20.976 25.910 1.00 0.00 C ATOM 7 OD1 ASP A 1 36.848 20.729 26.916 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.556 20.320 25.579 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.484 19.726 23.804 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.537 20.734 22.934 1.00 0.00 H new ATOM 0 HA ASP A 1 35.083 21.470 24.381 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.896 22.562 24.526 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.574 22.851 25.640 1.00 0.00 H new ATOM 13 N ASP A 2 36.450 22.969 21.836 1.00 0.00 N ATOM 14 CA ASP A 2 36.228 24.006 20.846 1.00 0.00 C ATOM 15 C ASP A 2 35.153 23.579 19.864 1.00 0.00 C ATOM 16 O ASP A 2 35.252 22.525 19.240 1.00 0.00 O ATOM 17 CB ASP A 2 37.645 24.194 20.309 1.00 0.00 C ATOM 18 CG ASP A 2 37.699 25.300 19.249 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.785 25.614 18.735 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.654 25.903 18.943 1.00 0.00 O1- ATOM 0 H ASP A 2 37.182 22.307 21.579 1.00 0.00 H new ATOM 0 HA ASP A 2 35.822 24.957 21.191 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.317 24.442 21.130 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.000 23.258 19.878 1.00 0.00 H new ATOM 25 N PRO A 3 34.032 24.270 19.660 1.00 0.00 N ATOM 26 CA PRO A 3 33.078 23.943 18.618 1.00 0.00 C ATOM 27 C PRO A 3 33.636 24.040 17.206 1.00 0.00 C ATOM 28 O PRO A 3 33.169 23.387 16.279 1.00 0.00 O ATOM 29 CB PRO A 3 31.907 24.889 18.843 1.00 0.00 C ATOM 30 CG PRO A 3 32.588 26.108 19.462 1.00 0.00 C ATOM 31 CD PRO A 3 33.773 25.572 20.263 1.00 0.00 C ATOM 0 HA PRO A 3 32.784 22.896 18.689 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.399 25.136 17.911 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.159 24.459 19.509 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.922 26.802 18.690 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.898 26.655 20.105 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.639 26.229 20.186 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.534 25.483 21.323 1.00 0.00 H new ATOM 39 N THR A 4 34.707 24.781 16.932 1.00 0.00 N ATOM 40 CA THR A 4 35.359 24.995 15.649 1.00 0.00 C ATOM 41 C THR A 4 35.768 23.622 15.131 1.00 0.00 C ATOM 42 O THR A 4 36.596 22.926 15.710 1.00 0.00 O ATOM 43 CB THR A 4 36.660 25.792 15.679 1.00 0.00 C ATOM 44 OG1 THR A 4 36.465 27.023 16.358 1.00 0.00 O ATOM 45 CG2 THR A 4 37.156 26.080 14.259 1.00 0.00 C ATOM 0 H THR A 4 35.182 25.294 17.675 1.00 0.00 H new ATOM 0 HA THR A 4 34.641 25.556 15.050 1.00 0.00 H new ATOM 0 HB THR A 4 37.406 25.195 16.204 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.491 26.871 17.326 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.084 26.649 14.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.333 25.139 13.738 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.404 26.657 13.721 1.00 0.00 H new HETATM 53 N DPR A 5 35.292 23.099 14.001 1.00 0.00 N HETATM 54 CA DPR A 5 35.651 21.770 13.571 1.00 0.00 C HETATM 55 CB DPR A 5 34.928 21.549 12.244 1.00 0.00 C HETATM 56 CG DPR A 5 33.671 22.391 12.409 1.00 0.00 C HETATM 57 CD DPR A 5 34.275 23.610 13.100 1.00 0.00 C HETATM 58 C DPR A 5 35.390 20.572 14.471 1.00 0.00 C HETATM 59 O DPR A 5 36.038 19.548 14.279 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.204 22.638 11.456 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.913 21.897 13.017 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.513 24.165 13.647 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.708 24.296 12.372 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.528 21.878 11.395 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.693 20.497 12.080 1.00 0.00 H new HETATM 0 HA DPR A 5 36.741 21.783 13.545 1.00 0.00 H new HETATM 67 N DAR A 6 34.497 20.728 15.451 1.00 0.00 N HETATM 68 CA DAR A 6 34.358 19.672 16.437 1.00 0.00 C HETATM 69 CB DAR A 6 33.211 20.135 17.340 1.00 0.00 C HETATM 70 CG DAR A 6 32.848 19.164 18.461 1.00 0.00 C HETATM 71 CD DAR A 6 31.924 19.787 19.498 1.00 0.00 C HETATM 72 NE DAR A 6 32.542 20.757 20.403 1.00 0.00 N HETATM 73 CZ DAR A 6 31.864 21.513 21.283 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.558 22.311 22.104 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.529 21.509 21.369 1.00 0.00 N HETATM 76 C DAR A 6 35.671 19.397 17.151 1.00 0.00 C HETATM 77 O DAR A 6 36.017 18.228 17.288 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.060 22.101 22.054 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.980 20.913 20.749 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.068 22.895 22.782 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.576 22.335 22.052 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.367 18.284 18.033 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.760 18.823 18.951 1.00 0.00 H new HETATM 0 HE DAR A 6 33.555 20.867 20.363 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.102 20.278 18.976 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.489 18.987 20.096 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.480 21.094 17.782 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.328 20.304 16.724 1.00 0.00 H new HETATM 0 HA DAR A 6 34.117 18.702 16.003 1.00 0.00 H new HETATM 0 H DAR A 6 33.884 21.543 15.486 1.00 0.00 H new ATOM 91 N GLN A 7 36.468 20.422 17.456 1.00 0.00 N ATOM 92 CA GLN A 7 37.711 20.219 18.175 1.00 0.00 C ATOM 93 C GLN A 7 37.592 20.100 19.684 1.00 0.00 C ATOM 94 O GLN A 7 38.151 20.887 20.457 1.00 0.00 O ATOM 95 CB GLN A 7 38.809 21.151 17.672 1.00 0.00 C ATOM 96 CG GLN A 7 39.209 20.889 16.215 1.00 0.00 C ATOM 97 CD GLN A 7 40.051 21.948 15.532 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.242 21.794 15.272 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.450 23.122 15.287 1.00 0.00 N ATOM 0 H GLN A 7 36.270 21.393 17.215 1.00 0.00 H new ATOM 0 HA GLN A 7 38.035 19.209 17.922 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.472 22.183 17.769 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.688 21.042 18.308 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.755 19.946 16.178 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.298 20.753 15.633 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.461 23.244 15.505 1.00 0.00 H new ATOM 0 HE22 GLN A 7 39.982 23.893 14.883 1.00 0.00 H new HETATM 108 N DGN A 8 36.707 19.236 20.168 1.00 0.00 N HETATM 109 CA DGN A 8 36.577 18.843 21.553 1.00 0.00 C HETATM 110 C DGN A 8 35.816 19.940 22.281 1.00 0.00 C HETATM 111 O DGN A 8 34.725 20.335 21.875 1.00 0.00 O HETATM 112 CB DGN A 8 35.825 17.511 21.608 1.00 0.00 C HETATM 113 CG DGN A 8 35.604 17.089 23.057 1.00 0.00 C HETATM 114 CD DGN A 8 34.641 15.920 23.169 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.420 15.210 22.184 1.00 0.00 O HETATM 116 NE2 DGN A 8 33.910 15.796 24.284 1.00 0.00 N HETATM 0 HE22 DGN A 8 33.257 15.019 24.382 1.00 0.00 H new HETATM 0 HE21 DGN A 8 34.007 16.479 25.036 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.560 16.816 23.505 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.216 17.934 23.625 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.866 17.606 21.099 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.391 16.743 21.081 1.00 0.00 H new HETATM 0 HA DGN A 8 37.548 18.711 22.030 1.00 0.00 H new TER 125 DGN A 8