USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=2 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 H1 : A 1 GLU N : A 10 DPR C :(NH2R) USER MOD NoAdj-H: A 1 GLU H2 : 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 2 DVA H : A 2 DVA N : A 1 GLU C :(H bumps) 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+ -177:sc= 0 (180deg=-0.0249) USER MOD Single : A 5 DGL OE2 : rot 174:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.851 25.570 31.991 1.00 0.00 N ATOM 2 CA GLU A 1 23.920 25.648 33.431 1.00 0.00 C ATOM 3 C GLU A 1 22.764 26.377 34.102 1.00 0.00 C ATOM 4 O GLU A 1 22.564 26.379 35.320 1.00 0.00 O ATOM 5 CB GLU A 1 25.296 26.169 33.855 1.00 0.00 C ATOM 6 CG GLU A 1 26.613 25.549 33.380 1.00 0.00 C ATOM 7 CD GLU A 1 27.732 26.376 33.986 1.00 0.00 C ATOM 8 OE1 GLU A 1 28.051 26.268 35.182 1.00 0.00 O ATOM 9 OE2 GLU A 1 28.271 27.216 33.227 1.00 0.00 O ATOM 0 H3 GLU A 1 24.654 25.013 31.635 1.00 0.00 H new ATOM 0 HA GLU A 1 23.798 24.631 33.803 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.329 27.220 33.567 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.315 26.136 34.944 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.687 24.509 33.696 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.673 25.556 32.292 1.00 0.00 H new HETATM 16 N DVA A 2 21.943 27.028 33.273 1.00 0.00 N HETATM 17 CA DVA A 2 20.786 27.750 33.760 1.00 0.00 C HETATM 18 CB DVA A 2 19.449 27.089 33.469 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.538 25.702 34.091 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.293 27.877 34.078 1.00 0.00 C HETATM 21 C DVA A 2 20.817 29.167 33.213 1.00 0.00 C HETATM 22 O DVA A 2 20.729 30.123 33.977 1.00 0.00 O HETATM 0 HG23 DVA A 2 18.422 27.935 35.159 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.279 28.884 33.660 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.352 27.376 33.851 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.362 25.152 33.636 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.711 25.794 35.163 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.605 25.166 33.919 1.00 0.00 H new HETATM 0 HB DVA A 2 19.255 27.046 32.397 1.00 0.00 H new HETATM 0 HA DVA A 2 20.860 27.751 34.847 1.00 0.00 H new ATOM 32 N ASP A 3 21.052 29.383 31.917 1.00 0.00 N ATOM 33 CA ASP A 3 21.075 30.736 31.409 1.00 0.00 C ATOM 34 C ASP A 3 19.712 31.411 31.501 1.00 0.00 C ATOM 35 O ASP A 3 18.670 30.799 31.250 1.00 0.00 O ATOM 36 CB ASP A 3 21.711 30.776 30.018 1.00 0.00 C ATOM 37 CG ASP A 3 23.002 30.025 29.750 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.801 29.714 30.654 1.00 0.00 O ATOM 39 OD2 ASP A 3 23.295 29.755 28.557 1.00 0.00 O ATOM 0 H ASP A 3 21.224 28.654 31.225 1.00 0.00 H new ATOM 0 HA ASP A 3 21.715 31.340 32.052 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.968 30.405 29.312 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.889 31.823 29.773 1.00 0.00 H new ATOM 44 N PRO A 4 19.689 32.667 31.930 1.00 0.00 N ATOM 45 CA PRO A 4 18.418 33.328 32.177 1.00 0.00 C ATOM 46 C PRO A 4 17.626 33.597 30.915 1.00 0.00 C ATOM 47 O PRO A 4 18.220 34.089 29.953 1.00 0.00 O ATOM 48 CB PRO A 4 18.843 34.630 32.865 1.00 0.00 C ATOM 49 CG PRO A 4 20.273 34.953 32.434 1.00 0.00 C ATOM 50 CD PRO A 4 20.812 33.537 32.217 1.00 0.00 C ATOM 0 HA PRO A 4 17.743 32.713 32.773 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.170 35.442 32.590 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.787 34.523 33.948 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.309 35.556 31.527 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.826 35.497 33.200 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.525 33.523 31.392 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.344 33.192 33.104 1.00 0.00 H new HETATM 58 N DGL A 5 16.328 33.276 30.939 1.00 0.00 N HETATM 59 CA DGL A 5 15.321 33.379 29.908 1.00 0.00 C HETATM 60 C DGL A 5 15.549 32.622 28.602 1.00 0.00 C HETATM 61 O DGL A 5 14.827 32.787 27.626 1.00 0.00 O HETATM 62 CB DGL A 5 14.049 32.950 30.634 1.00 0.00 C HETATM 63 CG DGL A 5 12.721 33.270 29.945 1.00 0.00 C HETATM 64 CD DGL A 5 11.516 32.884 30.789 1.00 0.00 C HETATM 65 OE1 DGL A 5 10.595 33.699 31.008 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.472 31.784 31.377 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.678 34.336 29.724 1.00 0.00 H new HETATM 0 HG2 DGL A 5 12.675 32.745 28.991 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.674 31.748 31.945 1.00 0.00 H new HETATM 0 HB3 DGL A 5 14.097 31.873 30.796 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.044 33.420 31.617 1.00 0.00 H new HETATM 0 HA DGL A 5 15.306 34.393 29.509 1.00 0.00 H new HETATM 73 N DHI A 6 16.558 31.745 28.553 1.00 0.00 N HETATM 74 CA DHI A 6 16.921 30.836 27.482 1.00 0.00 C HETATM 75 C DHI A 6 18.430 30.943 27.310 1.00 0.00 C HETATM 76 O DHI A 6 19.134 29.948 27.425 1.00 0.00 O HETATM 77 CB DHI A 6 16.418 29.434 27.811 1.00 0.00 C HETATM 78 CG DHI A 6 14.931 29.350 27.973 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.979 29.656 27.007 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.224 29.055 29.100 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.759 29.461 27.513 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.876 29.154 28.813 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.109 29.018 29.471 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.823 29.539 26.961 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.651 28.786 30.066 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.181 29.979 26.061 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.727 28.752 27.019 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.895 29.093 28.730 1.00 0.00 H new HETATM 0 HA DHI A 6 16.455 31.088 26.529 1.00 0.00 H new HETATM 91 N DPR A 7 19.020 32.069 26.898 1.00 0.00 N HETATM 92 CA DPR A 7 20.433 32.262 26.688 1.00 0.00 C HETATM 93 CB DPR A 7 20.613 33.701 26.217 1.00 0.00 C HETATM 94 CG DPR A 7 19.276 33.997 25.544 1.00 0.00 C HETATM 95 CD DPR A 7 18.318 33.276 26.487 1.00 0.00 C HETATM 96 C DPR A 7 20.876 31.179 25.709 1.00 0.00 C HETATM 97 O DPR A 7 20.469 31.248 24.550 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.071 35.066 25.484 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.229 33.606 24.528 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.380 33.035 25.986 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.069 33.898 27.347 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.808 34.379 27.048 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.448 33.800 25.523 1.00 0.00 H new HETATM 0 HA DPR A 7 21.061 32.152 27.572 1.00 0.00 H new ATOM 105 N ASN A 8 21.731 30.250 26.151 1.00 0.00 N ATOM 106 CA ASN A 8 22.252 29.062 25.495 1.00 0.00 C ATOM 107 C ASN A 8 21.956 27.733 26.167 1.00 0.00 C ATOM 108 O ASN A 8 22.667 26.737 25.999 1.00 0.00 O ATOM 109 CB ASN A 8 23.715 29.280 25.119 1.00 0.00 C ATOM 110 CG ASN A 8 23.982 30.535 24.294 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.605 30.565 23.124 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.652 31.564 24.808 1.00 0.00 N ATOM 0 H ASN A 8 22.116 30.331 27.092 1.00 0.00 H new ATOM 0 HA ASN A 8 21.677 28.942 24.577 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.307 29.330 26.033 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.065 28.413 24.559 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.854 32.380 24.231 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.963 31.536 25.779 1.00 0.00 H new HETATM 119 N DAL A 9 20.897 27.647 26.969 1.00 0.00 N HETATM 120 CA DAL A 9 20.471 26.483 27.722 1.00 0.00 C HETATM 121 CB DAL A 9 19.055 26.814 28.199 1.00 0.00 C HETATM 122 C DAL A 9 21.400 26.111 28.865 1.00 0.00 C HETATM 123 O DAL A 9 21.399 26.847 29.847 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.081 27.708 28.822 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.413 26.991 27.336 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.662 25.979 28.779 1.00 0.00 H new HETATM 0 HA DAL A 9 20.494 25.592 27.095 1.00 0.00 H new HETATM 0 H DAL A 9 20.270 28.445 26.866 1.00 0.00 H new HETATM 129 N DPR A 10 22.211 25.058 28.858 1.00 0.00 N HETATM 130 CA DPR A 10 23.403 24.954 29.677 1.00 0.00 C HETATM 131 CB DPR A 10 24.241 23.835 29.073 1.00 0.00 C HETATM 132 CG DPR A 10 23.772 23.796 27.619 1.00 0.00 C HETATM 133 CD DPR A 10 22.276 24.079 27.786 1.00 0.00 C HETATM 134 C DPR A 10 23.110 24.823 31.158 1.00 0.00 C HETATM 135 O DPR A 10 22.345 24.008 31.657 1.00 0.00 O HETATM 0 HG3 DPR A 10 24.268 24.548 27.006 1.00 0.00 H new HETATM 0 HG2 DPR A 10 23.959 22.829 27.151 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.726 23.173 28.041 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.840 24.468 26.866 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.308 24.046 29.147 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.068 22.885 29.578 1.00 0.00 H new HETATM 0 HA DPR A 10 23.978 25.880 29.657 1.00 0.00 H new TER 143 DPR A 10