USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, 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 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 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= -0.158 (180deg=-0.158) USER MOD Single : A 5 DGL OE2 : rot 171:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.985 26.132 31.562 1.00 0.00 N ATOM 2 CA GLU A 1 23.886 26.393 32.984 1.00 0.00 C ATOM 3 C GLU A 1 22.518 26.861 33.445 1.00 0.00 C ATOM 4 O GLU A 1 22.310 26.967 34.648 1.00 0.00 O ATOM 5 CB GLU A 1 25.063 27.313 33.320 1.00 0.00 C ATOM 6 CG GLU A 1 24.953 28.686 32.665 1.00 0.00 C ATOM 7 CD GLU A 1 26.304 29.391 32.696 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.467 30.094 33.717 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.029 29.416 31.685 1.00 0.00 O ATOM 0 H3 GLU A 1 24.950 25.818 31.333 1.00 0.00 H new ATOM 0 HA GLU A 1 23.967 25.473 33.562 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.123 27.436 34.401 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.991 26.838 33.001 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.613 28.580 31.635 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.208 29.287 33.186 1.00 0.00 H new HETATM 16 N DVA A 2 21.703 27.316 32.484 1.00 0.00 N HETATM 17 CA DVA A 2 20.356 27.745 32.801 1.00 0.00 C HETATM 18 CB DVA A 2 19.265 27.303 31.828 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.151 25.794 31.684 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.884 27.751 32.296 1.00 0.00 C HETATM 21 C DVA A 2 20.248 29.233 33.099 1.00 0.00 C HETATM 22 O DVA A 2 19.578 29.665 34.043 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.672 27.316 33.273 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.860 28.838 32.370 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.132 27.420 31.580 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.095 25.391 31.318 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.920 25.352 32.653 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.356 25.555 30.978 1.00 0.00 H new HETATM 0 HB DVA A 2 19.561 27.759 30.883 1.00 0.00 H new HETATM 0 HA DVA A 2 20.155 27.197 33.722 1.00 0.00 H new HETATM 0 H DVA A 2 21.876 26.753 31.652 1.00 0.00 H new ATOM 32 N ASP A 3 21.035 30.024 32.364 1.00 0.00 N ATOM 33 CA ASP A 3 21.005 31.473 32.300 1.00 0.00 C ATOM 34 C ASP A 3 19.585 32.004 32.181 1.00 0.00 C ATOM 35 O ASP A 3 18.911 31.500 31.285 1.00 0.00 O ATOM 36 CB ASP A 3 21.962 32.057 31.262 1.00 0.00 C ATOM 37 CG ASP A 3 22.176 33.561 31.399 1.00 0.00 C ATOM 38 OD1 ASP A 3 22.784 33.987 32.406 1.00 0.00 O ATOM 39 OD2 ASP A 3 21.684 34.355 30.571 1.00 0.00 O ATOM 0 H ASP A 3 21.757 29.633 31.759 1.00 0.00 H new ATOM 0 HA ASP A 3 21.389 31.831 33.255 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.925 31.553 31.346 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.576 31.844 30.265 1.00 0.00 H new ATOM 44 N PRO A 4 19.095 32.827 33.107 1.00 0.00 N ATOM 45 CA PRO A 4 17.751 33.380 33.050 1.00 0.00 C ATOM 46 C PRO A 4 17.291 33.893 31.693 1.00 0.00 C ATOM 47 O PRO A 4 17.835 34.834 31.126 1.00 0.00 O ATOM 48 CB PRO A 4 17.681 34.480 34.092 1.00 0.00 C ATOM 49 CG PRO A 4 18.672 34.005 35.151 1.00 0.00 C ATOM 50 CD PRO A 4 19.733 33.260 34.337 1.00 0.00 C ATOM 0 HA PRO A 4 17.060 32.561 33.249 1.00 0.00 H new ATOM 0 HB2 PRO A 4 17.964 35.448 33.678 1.00 0.00 H new ATOM 0 HB3 PRO A 4 16.676 34.589 34.499 1.00 0.00 H new ATOM 0 HG2 PRO A 4 19.102 34.841 35.702 1.00 0.00 H new ATOM 0 HG3 PRO A 4 18.196 33.352 35.883 1.00 0.00 H new ATOM 0 HD2 PRO A 4 20.582 33.909 34.124 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.117 32.406 34.894 1.00 0.00 H new HETATM 58 N DGL A 5 16.242 33.286 31.152 1.00 0.00 N HETATM 59 CA DGL A 5 15.582 33.639 29.903 1.00 0.00 C HETATM 60 C DGL A 5 15.969 32.759 28.717 1.00 0.00 C HETATM 61 O DGL A 5 15.430 33.018 27.646 1.00 0.00 O HETATM 62 CB DGL A 5 14.096 33.591 30.250 1.00 0.00 C HETATM 63 CG DGL A 5 13.145 33.647 29.061 1.00 0.00 C HETATM 64 CD DGL A 5 11.694 33.743 29.493 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.344 33.437 30.658 1.00 0.00 O HETATM 66 OE2 DGL A 5 10.931 34.243 28.632 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.395 34.506 28.438 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.281 32.757 28.446 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.000 34.133 28.917 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.900 32.675 30.808 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.868 34.424 30.915 1.00 0.00 H new HETATM 0 HA DGL A 5 15.890 34.622 29.547 1.00 0.00 H new HETATM 73 N DHI A 6 16.935 31.847 28.848 1.00 0.00 N HETATM 74 CA DHI A 6 17.189 30.846 27.836 1.00 0.00 C HETATM 75 C DHI A 6 18.666 30.717 27.481 1.00 0.00 C HETATM 76 O DHI A 6 19.106 29.567 27.534 1.00 0.00 O HETATM 77 CB DHI A 6 16.596 29.507 28.245 1.00 0.00 C HETATM 78 CG DHI A 6 15.187 29.381 28.752 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.084 29.487 27.913 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.718 29.649 30.012 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.978 29.671 28.655 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.361 29.853 29.929 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.748 30.101 30.705 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.952 29.672 28.287 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.317 29.693 30.922 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.110 29.434 26.895 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.679 28.849 27.380 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.246 29.099 29.019 1.00 0.00 H new HETATM 0 HA DHI A 6 16.691 31.183 26.927 1.00 0.00 H new HETATM 0 H DHI A 6 17.709 32.379 29.245 1.00 0.00 H new HETATM 91 N DPR A 7 19.333 31.782 27.028 1.00 0.00 N HETATM 92 CA DPR A 7 20.709 31.704 26.600 1.00 0.00 C HETATM 93 CB DPR A 7 21.016 33.058 25.955 1.00 0.00 C HETATM 94 CG DPR A 7 20.150 33.987 26.805 1.00 0.00 C HETATM 95 CD DPR A 7 18.882 33.160 26.975 1.00 0.00 C HETATM 96 C DPR A 7 21.032 30.587 25.626 1.00 0.00 C HETATM 97 O DPR A 7 20.428 30.521 24.553 1.00 0.00 O HETATM 0 HG3 DPR A 7 20.617 34.220 27.762 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.956 34.936 26.305 1.00 0.00 H new HETATM 0 HD3 DPR A 7 18.194 33.318 26.144 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.351 33.436 27.886 1.00 0.00 H new HETATM 0 HB3 DPR A 7 22.074 33.312 26.013 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.739 33.085 24.901 1.00 0.00 H new HETATM 0 HA DPR A 7 21.322 31.474 27.471 1.00 0.00 H new ATOM 105 N ASN A 8 21.948 29.664 25.906 1.00 0.00 N ATOM 106 CA ASN A 8 22.229 28.505 25.080 1.00 0.00 C ATOM 107 C ASN A 8 21.840 27.180 25.719 1.00 0.00 C ATOM 108 O ASN A 8 22.304 26.111 25.304 1.00 0.00 O ATOM 109 CB ASN A 8 23.694 28.544 24.648 1.00 0.00 C ATOM 110 CG ASN A 8 24.173 29.790 23.923 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.381 30.471 23.263 1.00 0.00 O ATOM 112 ND2 ASN A 8 25.463 30.132 23.930 1.00 0.00 N ATOM 0 H ASN A 8 22.531 29.708 26.742 1.00 0.00 H new ATOM 0 HA ASN A 8 21.592 28.563 24.197 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.311 28.412 25.537 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.878 27.686 24.002 1.00 0.00 H new ATOM 0 HD21 ASN A 8 25.779 30.942 23.397 1.00 0.00 H new ATOM 0 HD22 ASN A 8 26.133 29.583 24.468 1.00 0.00 H new HETATM 119 N DAL A 9 21.047 27.185 26.787 1.00 0.00 N HETATM 120 CA DAL A 9 20.657 26.044 27.593 1.00 0.00 C HETATM 121 CB DAL A 9 19.211 26.213 28.059 1.00 0.00 C HETATM 122 C DAL A 9 21.600 25.883 28.764 1.00 0.00 C HETATM 123 O DAL A 9 21.614 26.801 29.585 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.124 27.122 28.654 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.555 26.283 27.191 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.921 25.354 28.664 1.00 0.00 H new HETATM 0 HA DAL A 9 20.718 25.137 26.992 1.00 0.00 H new HETATM 0 H DAL A 9 20.382 27.939 26.614 1.00 0.00 H new HETATM 129 N DPR A 10 22.422 24.822 28.833 1.00 0.00 N HETATM 130 CA DPR A 10 23.634 24.712 29.603 1.00 0.00 C HETATM 131 CB DPR A 10 24.087 23.276 29.380 1.00 0.00 C HETATM 132 CG DPR A 10 22.887 22.515 28.821 1.00 0.00 C HETATM 133 CD DPR A 10 22.170 23.626 28.063 1.00 0.00 C HETATM 134 C DPR A 10 23.387 25.045 31.070 1.00 0.00 C HETATM 135 O DPR A 10 22.647 24.291 31.685 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.186 21.695 28.167 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.267 22.085 29.608 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.102 23.425 27.984 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.553 23.722 27.047 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.926 23.239 28.685 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.427 22.829 30.314 1.00 0.00 H new HETATM 0 HA DPR A 10 24.404 25.420 29.296 1.00 0.00 H new TER 143 DPR A 10