USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, 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 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 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 9 DAL H : 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+ -162:sc= -0.0411 (180deg=-0.539) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.870 25.727 32.011 1.00 0.00 N ATOM 2 CA GLU A 1 23.570 25.669 33.424 1.00 0.00 C ATOM 3 C GLU A 1 22.191 26.147 33.833 1.00 0.00 C ATOM 4 O GLU A 1 21.889 26.045 35.017 1.00 0.00 O ATOM 5 CB GLU A 1 24.607 26.522 34.160 1.00 0.00 C ATOM 6 CG GLU A 1 26.051 26.093 33.938 1.00 0.00 C ATOM 7 CD GLU A 1 27.012 26.991 34.703 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.965 27.010 35.957 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.780 27.753 34.091 1.00 0.00 O ATOM 0 H3 GLU A 1 24.684 25.114 31.804 1.00 0.00 H new ATOM 0 HA GLU A 1 23.599 24.612 33.687 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.497 27.559 33.843 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.392 26.491 35.228 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.180 25.059 34.259 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.285 26.128 32.874 1.00 0.00 H new HETATM 16 N DVA A 2 21.377 26.690 32.921 1.00 0.00 N HETATM 17 CA DVA A 2 20.133 27.378 33.170 1.00 0.00 C HETATM 18 CB DVA A 2 19.030 26.907 32.224 1.00 0.00 C HETATM 19 CG1 DVA A 2 18.757 25.408 32.278 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.666 27.519 32.511 1.00 0.00 C HETATM 21 C DVA A 2 20.320 28.887 33.058 1.00 0.00 C HETATM 22 O DVA A 2 20.172 29.636 34.018 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.355 27.258 33.523 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.727 28.603 32.419 1.00 0.00 H new HETATM 0 HG21 DVA A 2 16.937 27.135 31.797 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.662 24.863 32.009 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.452 25.130 33.287 1.00 0.00 H new HETATM 0 HG11 DVA A 2 17.961 25.158 31.577 1.00 0.00 H new HETATM 0 HB DVA A 2 19.433 27.219 31.261 1.00 0.00 H new HETATM 0 HA DVA A 2 19.824 27.137 34.187 1.00 0.00 H new ATOM 32 N ASP A 3 20.749 29.399 31.894 1.00 0.00 N ATOM 33 CA ASP A 3 20.953 30.835 31.754 1.00 0.00 C ATOM 34 C ASP A 3 19.713 31.709 31.720 1.00 0.00 C ATOM 35 O ASP A 3 18.663 31.285 31.237 1.00 0.00 O ATOM 36 CB ASP A 3 21.818 30.923 30.499 1.00 0.00 C ATOM 37 CG ASP A 3 22.651 32.200 30.447 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.615 32.291 31.236 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.326 33.096 29.643 1.00 0.00 O ATOM 0 H ASP A 3 20.955 28.850 31.060 1.00 0.00 H new ATOM 0 HA ASP A 3 21.419 31.254 32.646 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.482 30.059 30.459 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.178 30.875 29.618 1.00 0.00 H new ATOM 44 N PRO A 4 19.819 32.965 32.167 1.00 0.00 N ATOM 45 CA PRO A 4 18.652 33.810 32.247 1.00 0.00 C ATOM 46 C PRO A 4 17.864 34.015 30.956 1.00 0.00 C ATOM 47 O PRO A 4 18.366 34.718 30.083 1.00 0.00 O ATOM 48 CB PRO A 4 19.182 35.100 32.857 1.00 0.00 C ATOM 49 CG PRO A 4 20.235 34.612 33.857 1.00 0.00 C ATOM 50 CD PRO A 4 20.864 33.483 33.035 1.00 0.00 C ATOM 0 HA PRO A 4 17.880 33.332 32.850 1.00 0.00 H new ATOM 0 HB2 PRO A 4 19.618 35.753 32.101 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.392 35.666 33.350 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.953 35.388 34.120 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.794 34.256 34.788 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.705 33.853 32.449 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.250 32.699 33.686 1.00 0.00 H new HETATM 58 N DGL A 5 16.629 33.522 30.931 1.00 0.00 N HETATM 59 CA DGL A 5 15.693 33.571 29.820 1.00 0.00 C HETATM 60 C DGL A 5 15.721 32.379 28.871 1.00 0.00 C HETATM 61 O DGL A 5 14.880 32.305 27.980 1.00 0.00 O HETATM 62 CB DGL A 5 14.330 33.592 30.509 1.00 0.00 C HETATM 63 CG DGL A 5 14.013 34.957 31.101 1.00 0.00 C HETATM 64 CD DGL A 5 12.690 35.052 31.848 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.785 34.200 31.674 1.00 0.00 O HETATM 66 OE2 DGL A 5 12.564 35.904 32.749 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.817 35.234 31.783 1.00 0.00 H new HETATM 0 HG2 DGL A 5 14.010 35.692 30.296 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.556 33.319 29.791 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.311 32.841 31.299 1.00 0.00 H new HETATM 0 HA DGL A 5 15.938 34.425 29.189 1.00 0.00 H new HETATM 73 N DHI A 6 16.683 31.485 29.076 1.00 0.00 N HETATM 74 CA DHI A 6 16.956 30.337 28.223 1.00 0.00 C HETATM 75 C DHI A 6 18.336 30.552 27.610 1.00 0.00 C HETATM 76 O DHI A 6 19.264 29.874 28.032 1.00 0.00 O HETATM 77 CB DHI A 6 16.755 29.012 28.946 1.00 0.00 C HETATM 78 CG DHI A 6 15.430 28.726 29.585 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.560 27.779 29.067 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.841 29.254 30.708 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.511 27.718 29.899 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.624 28.631 30.870 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.936 28.829 31.596 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.680 27.020 29.798 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.261 30.026 31.353 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.693 27.233 28.216 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.955 28.214 28.231 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.517 28.942 29.723 1.00 0.00 H new HETATM 0 HA DHI A 6 16.234 30.264 27.410 1.00 0.00 H new HETATM 91 N DPR A 7 18.527 31.601 26.818 1.00 0.00 N HETATM 92 CA DPR A 7 19.848 31.891 26.276 1.00 0.00 C HETATM 93 CB DPR A 7 19.836 33.210 25.513 1.00 0.00 C HETATM 94 CG DPR A 7 18.387 33.145 25.043 1.00 0.00 C HETATM 95 CD DPR A 7 17.608 32.538 26.202 1.00 0.00 C HETATM 96 C DPR A 7 20.470 30.795 25.424 1.00 0.00 C HETATM 97 O DPR A 7 19.843 30.395 24.450 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.011 34.137 24.795 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.293 32.534 24.145 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.706 32.035 25.852 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.291 33.304 26.910 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.043 34.073 26.145 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.552 33.237 24.692 1.00 0.00 H new HETATM 0 HA DPR A 7 20.492 31.960 27.153 1.00 0.00 H new ATOM 105 N ASN A 8 21.666 30.365 25.814 1.00 0.00 N ATOM 106 CA ASN A 8 22.370 29.169 25.392 1.00 0.00 C ATOM 107 C ASN A 8 21.681 27.909 25.873 1.00 0.00 C ATOM 108 O ASN A 8 21.602 26.973 25.084 1.00 0.00 O ATOM 109 CB ASN A 8 23.820 29.260 25.871 1.00 0.00 C ATOM 110 CG ASN A 8 24.627 30.115 24.898 1.00 0.00 C ATOM 111 OD1 ASN A 8 24.966 29.768 23.762 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.930 31.338 25.328 1.00 0.00 N ATOM 0 H ASN A 8 22.211 30.895 26.494 1.00 0.00 H new ATOM 0 HA ASN A 8 22.361 29.108 24.304 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.857 29.694 26.870 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.254 28.263 25.941 1.00 0.00 H new ATOM 0 HD21 ASN A 8 25.438 31.981 24.721 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.654 31.632 26.265 1.00 0.00 H new HETATM 119 N DAL A 9 21.228 27.895 27.124 1.00 0.00 N HETATM 120 CA DAL A 9 20.900 26.651 27.805 1.00 0.00 C HETATM 121 CB DAL A 9 19.421 26.516 28.152 1.00 0.00 C HETATM 122 C DAL A 9 22.003 26.385 28.811 1.00 0.00 C HETATM 123 O DAL A 9 22.188 27.210 29.706 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.125 27.334 28.809 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.828 26.552 27.238 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.251 25.565 28.657 1.00 0.00 H new HETATM 0 HA DAL A 9 20.926 25.765 27.170 1.00 0.00 H new HETATM 129 N DPR A 10 22.836 25.338 28.707 1.00 0.00 N HETATM 130 CA DPR A 10 23.924 25.129 29.639 1.00 0.00 C HETATM 131 CB DPR A 10 24.779 24.034 29.005 1.00 0.00 C HETATM 132 CG DPR A 10 23.770 23.242 28.184 1.00 0.00 C HETATM 133 CD DPR A 10 22.725 24.267 27.732 1.00 0.00 C HETATM 134 C DPR A 10 23.581 24.812 31.086 1.00 0.00 C HETATM 135 O DPR A 10 23.030 23.776 31.454 1.00 0.00 O HETATM 0 HG3 DPR A 10 24.247 22.763 27.329 1.00 0.00 H new HETATM 0 HG2 DPR A 10 23.314 22.451 28.778 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.723 23.838 27.723 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.927 24.624 26.722 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.569 24.450 28.380 1.00 0.00 H new HETATM 0 HB2 DPR A 10 25.262 23.412 29.759 1.00 0.00 H new HETATM 0 HA DPR A 10 24.434 26.083 29.770 1.00 0.00 H new TER 143 DPR A 10