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= -0.0301 (180deg=-0.0301) USER MOD Single : A 4 THR OG1 : rot 105:sc= 1.24 USER MOD Single : A 7 GLN : amide:sc= 0.721 K(o=0.72,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.456 20.404 23.221 1.00 0.00 N ATOM 2 CA ASP A 1 35.817 21.538 23.862 1.00 0.00 C ATOM 3 C ASP A 1 35.665 22.753 22.968 1.00 0.00 C ATOM 4 O ASP A 1 34.807 23.619 23.106 1.00 0.00 O ATOM 5 CB ASP A 1 36.563 22.026 25.095 1.00 0.00 C ATOM 6 CG ASP A 1 38.031 22.428 24.978 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.783 21.860 24.150 1.00 0.00 O ATOM 8 OD2 ASP A 1 38.528 23.258 25.767 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.523 19.616 23.896 1.00 0.00 H new ATOM 0 HA ASP A 1 34.838 21.136 24.123 1.00 0.00 H new ATOM 0 HB2 ASP A 1 36.019 22.886 25.486 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.499 21.240 25.847 1.00 0.00 H new ATOM 13 N ASP A 2 36.501 22.994 21.951 1.00 0.00 N ATOM 14 CA ASP A 2 36.335 24.049 20.981 1.00 0.00 C ATOM 15 C ASP A 2 35.353 23.600 19.914 1.00 0.00 C ATOM 16 O ASP A 2 35.517 22.498 19.395 1.00 0.00 O ATOM 17 CB ASP A 2 37.704 24.405 20.404 1.00 0.00 C ATOM 18 CG ASP A 2 37.804 25.349 19.210 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.950 25.580 18.775 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.806 26.013 18.863 1.00 0.00 O1- ATOM 0 H ASP A 2 37.337 22.432 21.787 1.00 0.00 H new ATOM 0 HA ASP A 2 35.923 24.947 21.442 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.294 24.839 21.211 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.190 23.471 20.121 1.00 0.00 H new ATOM 25 N PRO A 3 34.303 24.365 19.591 1.00 0.00 N ATOM 26 CA PRO A 3 33.351 23.948 18.585 1.00 0.00 C ATOM 27 C PRO A 3 33.955 23.870 17.185 1.00 0.00 C ATOM 28 O PRO A 3 33.292 23.233 16.366 1.00 0.00 O ATOM 29 CB PRO A 3 32.181 24.930 18.571 1.00 0.00 C ATOM 30 CG PRO A 3 32.623 26.033 19.528 1.00 0.00 C ATOM 31 CD PRO A 3 33.929 25.620 20.205 1.00 0.00 C ATOM 0 HA PRO A 3 33.022 22.943 18.848 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.997 25.319 17.570 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.257 24.457 18.904 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.761 26.968 18.985 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.852 26.211 20.277 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.702 26.374 20.059 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.794 25.506 21.281 1.00 0.00 H new ATOM 39 N THR A 4 35.075 24.512 16.842 1.00 0.00 N ATOM 40 CA THR A 4 35.546 24.792 15.507 1.00 0.00 C ATOM 41 C THR A 4 35.938 23.474 14.852 1.00 0.00 C ATOM 42 O THR A 4 36.901 22.804 15.233 1.00 0.00 O ATOM 43 CB THR A 4 36.762 25.696 15.578 1.00 0.00 C ATOM 44 OG1 THR A 4 36.531 26.837 16.382 1.00 0.00 O ATOM 45 CG2 THR A 4 37.202 26.115 14.171 1.00 0.00 C ATOM 0 H THR A 4 35.714 24.871 17.551 1.00 0.00 H new ATOM 0 HA THR A 4 34.765 25.286 14.929 1.00 0.00 H new ATOM 0 HB THR A 4 37.563 25.124 16.047 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.985 26.728 17.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.076 26.763 14.241 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.454 25.228 13.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.390 26.652 13.681 1.00 0.00 H new HETATM 53 N DPR A 5 35.093 22.995 13.929 1.00 0.00 N HETATM 54 CA DPR A 5 35.196 21.692 13.319 1.00 0.00 C HETATM 55 CB DPR A 5 34.176 21.598 12.183 1.00 0.00 C HETATM 56 CG DPR A 5 33.174 22.642 12.652 1.00 0.00 C HETATM 57 CD DPR A 5 33.985 23.726 13.366 1.00 0.00 C HETATM 58 C DPR A 5 35.021 20.534 14.293 1.00 0.00 C HETATM 59 O DPR A 5 35.400 19.410 13.972 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.624 23.060 11.809 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.438 22.200 13.324 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.398 24.224 14.138 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.322 24.497 12.674 1.00 0.00 H new HETATM 0 HB3 DPR A 5 34.608 21.840 11.212 1.00 0.00 H new HETATM 0 HB2 DPR A 5 33.736 20.605 12.098 1.00 0.00 H new HETATM 0 HA DPR A 5 36.213 21.595 12.938 1.00 0.00 H new HETATM 67 N DAR A 6 34.520 20.705 15.520 1.00 0.00 N HETATM 68 CA DAR A 6 34.434 19.686 16.553 1.00 0.00 C HETATM 69 CB DAR A 6 33.419 20.164 17.602 1.00 0.00 C HETATM 70 CG DAR A 6 32.976 19.208 18.713 1.00 0.00 C HETATM 71 CD DAR A 6 31.941 19.651 19.739 1.00 0.00 C HETATM 72 NE DAR A 6 32.461 20.742 20.571 1.00 0.00 N HETATM 73 CZ DAR A 6 31.823 21.828 21.019 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.357 22.812 21.757 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.532 22.107 20.787 1.00 0.00 N HETATM 76 C DAR A 6 35.758 19.306 17.178 1.00 0.00 C HETATM 77 O DAR A 6 36.049 18.145 17.487 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.118 22.959 21.165 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.964 21.467 20.232 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.780 23.601 22.049 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.340 22.771 22.027 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.589 18.310 18.231 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.871 18.915 19.263 1.00 0.00 H new HETATM 0 HE DAR A 6 33.440 20.661 20.844 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.035 19.978 19.229 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.665 18.807 20.371 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.837 21.050 18.081 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.523 20.482 17.069 1.00 0.00 H new HETATM 0 HA DAR A 6 34.101 18.760 16.084 1.00 0.00 H new HETATM 0 H DAR A 6 33.954 21.551 15.589 1.00 0.00 H new ATOM 91 N GLN A 7 36.666 20.267 17.378 1.00 0.00 N ATOM 92 CA GLN A 7 37.886 20.076 18.139 1.00 0.00 C ATOM 93 C GLN A 7 37.576 19.978 19.624 1.00 0.00 C ATOM 94 O GLN A 7 38.014 20.825 20.403 1.00 0.00 O ATOM 95 CB GLN A 7 38.923 21.131 17.775 1.00 0.00 C ATOM 96 CG GLN A 7 39.555 20.883 16.408 1.00 0.00 C ATOM 97 CD GLN A 7 40.444 22.080 16.106 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.667 22.168 16.120 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.771 23.160 15.707 1.00 0.00 N ATOM 0 H GLN A 7 36.564 21.211 17.006 1.00 0.00 H new ATOM 0 HA GLN A 7 38.343 19.123 17.872 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.453 22.115 17.781 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.704 21.146 18.535 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.137 19.962 16.414 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.787 20.770 15.643 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.752 23.143 15.676 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.276 24.003 15.433 1.00 0.00 H new HETATM 108 N DGN A 8 36.863 18.975 20.119 1.00 0.00 N HETATM 109 CA DGN A 8 36.556 18.638 21.503 1.00 0.00 C HETATM 110 C DGN A 8 35.833 19.752 22.243 1.00 0.00 C HETATM 111 O DGN A 8 34.715 20.204 21.987 1.00 0.00 O HETATM 112 CB DGN A 8 35.741 17.347 21.566 1.00 0.00 C HETATM 113 CG DGN A 8 35.659 16.836 23.000 1.00 0.00 C HETATM 114 CD DGN A 8 34.999 15.474 23.123 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.643 14.506 23.524 1.00 0.00 O HETATM 116 NE2 DGN A 8 33.700 15.353 22.818 1.00 0.00 N HETATM 0 HE22 DGN A 8 33.240 14.446 22.895 1.00 0.00 H new HETATM 0 HE21 DGN A 8 33.171 16.168 22.509 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.665 16.782 23.416 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.104 17.555 23.602 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.738 17.524 21.179 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.199 16.590 20.930 1.00 0.00 H new HETATM 0 HA DGN A 8 37.511 18.495 22.008 1.00 0.00 H new TER 125 DGN A 8