USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 65 hydrogens (42 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 GLU H2 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 1 GLU H3 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 2 DVA H2 : A 2 DVA N : A 1 GLU C :(H bumps) USER MOD NoAdj-H: A 5 DGL HE2 : A 5 DGL OE2 : A 5 DGL CD :(short bond) USER MOD NoAdj-H: A 5 DGL H2 : A 5 DGL N : A 4 PRO C :(H bumps) USER MOD NoAdj-H: A 5 DGL H : A 5 DGL N : A 4 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DHI H2 : A 6 DHI N : A 5 DGL C :(H bumps) USER MOD NoAdj-H: A 6 DHI H : A 6 DHI N : A 5 DGL C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DHI C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASN C :(H bumps) USER MOD NoAdj-H: A 10 DPR H : A 10 DPR N : A 9 DAL C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 180:sc= -0.108 (180deg=-0.108) USER MOD Single : A 8 ASN : amide:sc= -0.0125 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.855 25.507 31.660 1.00 0.00 N ATOM 2 CA GLU A 1 23.921 25.949 33.036 1.00 0.00 C ATOM 3 C GLU A 1 22.572 26.392 33.579 1.00 0.00 C ATOM 4 O GLU A 1 22.381 26.266 34.784 1.00 0.00 O ATOM 5 CB GLU A 1 24.819 27.182 33.091 1.00 0.00 C ATOM 6 CG GLU A 1 24.532 28.258 32.047 1.00 0.00 C ATOM 7 CD GLU A 1 25.479 29.454 32.130 1.00 0.00 C ATOM 8 OE1 GLU A 1 25.716 30.103 33.161 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.123 29.800 31.113 1.00 0.00 O ATOM 0 H1 GLU A 1 24.802 25.217 31.343 1.00 0.00 H new ATOM 0 HA GLU A 1 24.286 25.109 33.627 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.730 27.630 34.081 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.854 26.860 32.979 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.603 27.817 31.053 1.00 0.00 H new ATOM 0 HG3 GLU A 1 23.507 28.607 32.169 1.00 0.00 H new HETATM 16 N DVA A 2 21.549 26.746 32.792 1.00 0.00 N HETATM 17 CA DVA A 2 20.437 27.500 33.346 1.00 0.00 C HETATM 18 CB DVA A 2 19.015 27.039 33.034 1.00 0.00 C HETATM 19 CG1 DVA A 2 18.757 26.933 31.525 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.883 25.665 33.674 1.00 0.00 C HETATM 21 C DVA A 2 20.552 29.005 33.201 1.00 0.00 C HETATM 22 O DVA A 2 20.612 29.717 34.193 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.623 24.991 33.244 1.00 0.00 H new HETATM 0 HG22 DVA A 2 19.048 25.747 34.748 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.883 25.272 33.489 1.00 0.00 H new HETATM 0 HG13 DVA A 2 18.906 27.908 31.061 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.449 26.214 31.087 1.00 0.00 H new HETATM 0 HG11 DVA A 2 17.733 26.602 31.353 1.00 0.00 H new HETATM 0 HB DVA A 2 18.290 27.757 33.418 1.00 0.00 H new HETATM 0 HA DVA A 2 20.576 27.236 34.394 1.00 0.00 H new HETATM 0 H DVA A 2 21.371 25.928 32.209 1.00 0.00 H new ATOM 32 N ASP A 3 20.702 29.502 31.964 1.00 0.00 N ATOM 33 CA ASP A 3 21.041 30.876 31.639 1.00 0.00 C ATOM 34 C ASP A 3 19.761 31.689 31.487 1.00 0.00 C ATOM 35 O ASP A 3 18.719 31.193 31.056 1.00 0.00 O ATOM 36 CB ASP A 3 22.003 30.776 30.467 1.00 0.00 C ATOM 37 CG ASP A 3 22.499 32.131 29.956 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.032 32.933 30.758 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.483 32.347 28.728 1.00 0.00 O ATOM 0 H ASP A 3 20.583 28.923 31.133 1.00 0.00 H new ATOM 0 HA ASP A 3 21.564 31.445 32.408 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.862 30.174 30.764 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.511 30.248 29.650 1.00 0.00 H new ATOM 44 N PRO A 4 19.689 32.972 31.845 1.00 0.00 N ATOM 45 CA PRO A 4 18.467 33.738 32.010 1.00 0.00 C ATOM 46 C PRO A 4 17.690 33.746 30.706 1.00 0.00 C ATOM 47 O PRO A 4 18.165 34.089 29.625 1.00 0.00 O ATOM 48 CB PRO A 4 18.811 35.187 32.350 1.00 0.00 C ATOM 49 CG PRO A 4 20.121 34.959 33.109 1.00 0.00 C ATOM 50 CD PRO A 4 20.761 33.822 32.317 1.00 0.00 C ATOM 0 HA PRO A 4 17.877 33.285 32.807 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.942 35.806 31.463 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.048 35.667 32.964 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.747 35.851 33.118 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.946 34.682 34.149 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.338 34.214 31.480 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.452 33.258 32.944 1.00 0.00 H new HETATM 58 N DGL A 5 16.375 33.555 30.883 1.00 0.00 N HETATM 59 CA DGL A 5 15.450 33.608 29.762 1.00 0.00 C HETATM 60 C DGL A 5 15.728 32.524 28.729 1.00 0.00 C HETATM 61 O DGL A 5 14.968 32.456 27.777 1.00 0.00 O HETATM 62 CB DGL A 5 13.989 33.703 30.194 1.00 0.00 C HETATM 63 CG DGL A 5 13.645 35.015 30.894 1.00 0.00 C HETATM 64 CD DGL A 5 12.166 35.164 31.212 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.480 35.945 30.513 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.719 34.697 32.278 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.216 35.084 31.820 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.958 35.847 30.263 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.351 33.590 29.317 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.761 32.873 30.863 1.00 0.00 H new HETATM 0 HA DGL A 5 15.640 34.549 29.247 1.00 0.00 H new HETATM 73 N DHI A 6 16.631 31.565 29.002 1.00 0.00 N HETATM 74 CA DHI A 6 16.886 30.417 28.152 1.00 0.00 C HETATM 75 C DHI A 6 18.310 30.466 27.613 1.00 0.00 C HETATM 76 O DHI A 6 19.172 29.749 28.123 1.00 0.00 O HETATM 77 CB DHI A 6 16.468 29.221 29.001 1.00 0.00 C HETATM 78 CG DHI A 6 14.978 29.097 29.185 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.055 28.461 28.365 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.305 29.535 30.288 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.825 28.629 28.883 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.991 29.165 30.110 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.252 29.279 30.804 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.878 28.380 28.404 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.724 30.071 31.140 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.274 27.950 27.510 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.845 28.309 28.538 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.940 29.300 29.980 1.00 0.00 H new HETATM 0 HA DHI A 6 16.316 30.371 27.224 1.00 0.00 H new HETATM 91 N DPR A 7 18.579 31.475 26.780 1.00 0.00 N HETATM 92 CA DPR A 7 19.930 31.861 26.439 1.00 0.00 C HETATM 93 CB DPR A 7 19.716 33.009 25.458 1.00 0.00 C HETATM 94 CG DPR A 7 18.287 32.965 24.940 1.00 0.00 C HETATM 95 CD DPR A 7 17.625 32.386 26.181 1.00 0.00 C HETATM 96 C DPR A 7 20.629 30.656 25.827 1.00 0.00 C HETATM 97 O DPR A 7 20.158 30.013 24.892 1.00 0.00 O HETATM 0 HG3 DPR A 7 17.902 33.949 24.673 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.173 32.329 24.062 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.704 31.864 25.920 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.356 33.178 26.880 1.00 0.00 H new HETATM 0 HB3 DPR A 7 19.908 33.963 25.949 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.419 32.930 24.628 1.00 0.00 H new HETATM 0 HA DPR A 7 20.562 32.175 27.270 1.00 0.00 H new ATOM 105 N ASN A 8 21.843 30.513 26.371 1.00 0.00 N ATOM 106 CA ASN A 8 22.791 29.450 26.070 1.00 0.00 C ATOM 107 C ASN A 8 22.372 28.077 26.580 1.00 0.00 C ATOM 108 O ASN A 8 23.168 27.151 26.455 1.00 0.00 O ATOM 109 CB ASN A 8 24.142 29.836 26.661 1.00 0.00 C ATOM 110 CG ASN A 8 24.844 30.980 25.950 1.00 0.00 C ATOM 111 OD1 ASN A 8 25.073 30.959 24.746 1.00 0.00 O ATOM 112 ND2 ASN A 8 25.054 32.053 26.714 1.00 0.00 N ATOM 0 H ASN A 8 22.202 31.169 27.065 1.00 0.00 H new ATOM 0 HA ASN A 8 22.838 29.354 24.985 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.001 30.109 27.707 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.793 28.962 26.644 1.00 0.00 H new ATOM 0 HD21 ASN A 8 25.422 32.909 26.300 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.846 32.017 27.712 1.00 0.00 H new HETATM 119 N DAL A 9 21.181 27.797 27.094 1.00 0.00 N HETATM 120 CA DAL A 9 20.774 26.553 27.734 1.00 0.00 C HETATM 121 CB DAL A 9 19.372 26.590 28.316 1.00 0.00 C HETATM 122 C DAL A 9 21.738 26.155 28.843 1.00 0.00 C HETATM 123 O DAL A 9 22.015 26.934 29.744 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.312 27.375 29.070 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.654 26.794 27.522 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.143 25.628 28.774 1.00 0.00 H new HETATM 0 HA DAL A 9 20.787 25.816 26.931 1.00 0.00 H new HETATM 0 H DAL A 9 20.541 28.591 27.068 1.00 0.00 H new HETATM 129 N DPR A 10 22.079 24.859 28.879 1.00 0.00 N HETATM 130 CA DPR A 10 23.302 24.487 29.562 1.00 0.00 C HETATM 131 CB DPR A 10 23.655 23.048 29.191 1.00 0.00 C HETATM 132 CG DPR A 10 22.285 22.523 28.776 1.00 0.00 C HETATM 133 CD DPR A 10 21.526 23.700 28.190 1.00 0.00 C HETATM 134 C DPR A 10 23.080 24.605 31.063 1.00 0.00 C HETATM 135 O DPR A 10 22.344 23.853 31.692 1.00 0.00 O HETATM 0 HG3 DPR A 10 22.383 21.722 28.043 1.00 0.00 H new HETATM 0 HG2 DPR A 10 21.754 22.108 29.633 1.00 0.00 H new HETATM 0 HD3 DPR A 10 20.454 23.608 28.362 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.671 23.771 27.112 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.382 22.995 28.380 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.074 22.494 30.031 1.00 0.00 H new HETATM 0 HA DPR A 10 24.121 25.143 29.268 1.00 0.00 H new TER 143 DPR A 10