USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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 2 DVA H : 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+ -138:sc= -1.12 (180deg=-2.96!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.910 25.906 31.966 1.00 0.00 N ATOM 2 CA GLU A 1 23.766 26.172 33.384 1.00 0.00 C ATOM 3 C GLU A 1 22.313 26.437 33.738 1.00 0.00 C ATOM 4 O GLU A 1 21.777 26.010 34.757 1.00 0.00 O ATOM 5 CB GLU A 1 24.561 27.377 33.856 1.00 0.00 C ATOM 6 CG GLU A 1 26.046 27.093 34.042 1.00 0.00 C ATOM 7 CD GLU A 1 26.625 26.454 32.786 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.599 27.186 31.763 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.089 25.296 32.831 1.00 0.00 O ATOM 0 H1 GLU A 1 24.573 25.117 31.826 1.00 0.00 H new ATOM 0 HA GLU A 1 24.146 25.278 33.879 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.442 28.186 33.135 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.146 27.728 34.801 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.575 28.020 34.263 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.192 26.431 34.895 1.00 0.00 H new HETATM 16 N DVA A 2 21.611 27.151 32.848 1.00 0.00 N HETATM 17 CA DVA A 2 20.267 27.642 33.113 1.00 0.00 C HETATM 18 CB DVA A 2 19.263 26.926 32.219 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.027 25.456 32.526 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.945 27.696 32.300 1.00 0.00 C HETATM 21 C DVA A 2 20.241 29.154 32.915 1.00 0.00 C HETATM 22 O DVA A 2 19.775 29.894 33.778 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.594 27.709 33.332 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.099 28.719 31.956 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.200 27.210 31.670 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.964 24.909 32.427 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.652 25.353 33.544 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.295 25.051 31.827 1.00 0.00 H new HETATM 0 HB DVA A 2 19.690 26.918 31.216 1.00 0.00 H new HETATM 0 HA DVA A 2 19.983 27.431 34.144 1.00 0.00 H new ATOM 32 N ASP A 3 20.860 29.653 31.846 1.00 0.00 N ATOM 33 CA ASP A 3 21.121 31.036 31.501 1.00 0.00 C ATOM 34 C ASP A 3 19.797 31.776 31.500 1.00 0.00 C ATOM 35 O ASP A 3 18.856 31.321 30.861 1.00 0.00 O ATOM 36 CB ASP A 3 21.821 31.030 30.137 1.00 0.00 C ATOM 37 CG ASP A 3 22.236 32.403 29.657 1.00 0.00 C ATOM 38 OD1 ASP A 3 21.988 33.424 30.333 1.00 0.00 O ATOM 39 OD2 ASP A 3 23.020 32.505 28.685 1.00 0.00 O ATOM 0 H ASP A 3 21.227 29.026 31.130 1.00 0.00 H new ATOM 0 HA ASP A 3 21.770 31.548 32.211 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.704 30.394 30.195 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.154 30.584 29.399 1.00 0.00 H new ATOM 44 N PRO A 4 19.621 32.818 32.316 1.00 0.00 N ATOM 45 CA PRO A 4 18.300 33.322 32.618 1.00 0.00 C ATOM 46 C PRO A 4 17.540 33.886 31.424 1.00 0.00 C ATOM 47 O PRO A 4 17.905 34.826 30.719 1.00 0.00 O ATOM 48 CB PRO A 4 18.491 34.354 33.726 1.00 0.00 C ATOM 49 CG PRO A 4 19.843 34.083 34.387 1.00 0.00 C ATOM 50 CD PRO A 4 20.583 33.334 33.283 1.00 0.00 C ATOM 0 HA PRO A 4 17.661 32.497 32.933 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.461 35.364 33.317 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.686 34.282 34.458 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.353 35.004 34.669 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.743 33.484 35.292 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.290 34.000 32.788 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.161 32.514 33.710 1.00 0.00 H new HETATM 58 N DGL A 5 16.420 33.207 31.174 1.00 0.00 N HETATM 59 CA DGL A 5 15.501 33.448 30.089 1.00 0.00 C HETATM 60 C DGL A 5 15.746 32.606 28.842 1.00 0.00 C HETATM 61 O DGL A 5 15.188 32.872 27.782 1.00 0.00 O HETATM 62 CB DGL A 5 14.046 33.535 30.540 1.00 0.00 C HETATM 63 CG DGL A 5 13.864 34.425 31.765 1.00 0.00 C HETATM 64 CD DGL A 5 12.375 34.578 32.081 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.734 33.607 32.533 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.933 35.717 31.837 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.384 33.992 32.620 1.00 0.00 H new HETATM 0 HG2 DGL A 5 14.309 35.404 31.584 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.438 33.921 29.722 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.679 32.534 30.765 1.00 0.00 H new HETATM 0 HA DGL A 5 15.737 34.453 29.740 1.00 0.00 H new HETATM 73 N DHI A 6 16.667 31.634 28.915 1.00 0.00 N HETATM 74 CA DHI A 6 17.086 30.722 27.863 1.00 0.00 C HETATM 75 C DHI A 6 18.556 30.793 27.484 1.00 0.00 C HETATM 76 O DHI A 6 19.200 29.764 27.635 1.00 0.00 O HETATM 77 CB DHI A 6 16.408 29.375 28.103 1.00 0.00 C HETATM 78 CG DHI A 6 15.018 29.549 28.662 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.903 29.990 27.982 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.634 29.231 29.941 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.877 30.004 28.849 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.305 29.565 30.039 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.736 29.491 30.882 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.860 30.322 28.620 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.259 28.800 30.723 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.864 30.257 26.998 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.358 28.819 27.167 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.008 28.782 28.794 1.00 0.00 H new HETATM 0 HA DHI A 6 16.723 31.044 26.887 1.00 0.00 H new HETATM 91 N DPR A 7 19.100 31.910 27.008 1.00 0.00 N HETATM 92 CA DPR A 7 20.464 31.984 26.519 1.00 0.00 C HETATM 93 CB DPR A 7 20.552 33.312 25.759 1.00 0.00 C HETATM 94 CG DPR A 7 19.153 33.913 25.756 1.00 0.00 C HETATM 95 CD DPR A 7 18.476 33.217 26.942 1.00 0.00 C HETATM 96 C DPR A 7 20.750 30.823 25.571 1.00 0.00 C HETATM 97 O DPR A 7 20.088 30.669 24.541 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.178 34.995 25.884 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.631 33.715 24.820 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.400 33.135 26.791 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.626 33.775 27.867 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.261 33.986 26.240 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.906 33.151 24.741 1.00 0.00 H new HETATM 0 HA DPR A 7 21.188 31.927 27.332 1.00 0.00 H new ATOM 105 N ASN A 8 21.758 30.025 25.915 1.00 0.00 N ATOM 106 CA ASN A 8 22.143 28.879 25.120 1.00 0.00 C ATOM 107 C ASN A 8 21.898 27.605 25.905 1.00 0.00 C ATOM 108 O ASN A 8 22.656 26.649 25.745 1.00 0.00 O ATOM 109 CB ASN A 8 23.585 28.949 24.639 1.00 0.00 C ATOM 110 CG ASN A 8 23.727 29.833 23.409 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.410 29.464 22.281 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.168 31.080 23.571 1.00 0.00 N ATOM 0 H ASN A 8 22.325 30.161 26.752 1.00 0.00 H new ATOM 0 HA ASN A 8 21.523 28.882 24.224 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.217 29.335 25.439 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.941 27.945 24.408 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.236 31.705 22.768 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.437 31.409 24.498 1.00 0.00 H new HETATM 119 N DAL A 9 20.945 27.567 26.839 1.00 0.00 N HETATM 120 CA DAL A 9 20.799 26.419 27.715 1.00 0.00 C HETATM 121 CB DAL A 9 19.428 26.421 28.401 1.00 0.00 C HETATM 122 C DAL A 9 21.915 26.263 28.745 1.00 0.00 C HETATM 123 O DAL A 9 22.197 27.218 29.450 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.319 27.329 28.994 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.643 26.385 27.646 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.345 25.550 29.051 1.00 0.00 H new HETATM 0 HA DAL A 9 20.878 25.550 27.062 1.00 0.00 H new HETATM 0 H DAL A 9 20.184 28.240 26.750 1.00 0.00 H new HETATM 129 N DPR A 10 22.464 25.059 28.891 1.00 0.00 N HETATM 130 CA DPR A 10 23.552 24.817 29.828 1.00 0.00 C HETATM 131 CB DPR A 10 24.069 23.398 29.611 1.00 0.00 C HETATM 132 CG DPR A 10 23.808 23.259 28.112 1.00 0.00 C HETATM 133 CD DPR A 10 22.504 24.024 27.885 1.00 0.00 C HETATM 134 C DPR A 10 23.180 25.025 31.283 1.00 0.00 C HETATM 135 O DPR A 10 22.292 24.401 31.864 1.00 0.00 O HETATM 0 HG3 DPR A 10 24.624 23.680 27.525 1.00 0.00 H new HETATM 0 HG2 DPR A 10 23.712 22.213 27.820 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.643 23.361 27.974 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.474 24.453 26.883 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.124 23.294 29.864 1.00 0.00 H new HETATM 0 HB2 DPR A 10 23.526 22.660 30.201 1.00 0.00 H new HETATM 0 HA DPR A 10 24.325 25.558 29.622 1.00 0.00 H new TER 143 DPR A 10