USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, 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 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+ 180:sc= 0.95 (180deg=0.95) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.889 25.564 32.182 1.00 0.00 N ATOM 2 CA GLU A 1 23.645 25.570 33.614 1.00 0.00 C ATOM 3 C GLU A 1 22.339 26.269 33.960 1.00 0.00 C ATOM 4 O GLU A 1 21.863 25.967 35.039 1.00 0.00 O ATOM 5 CB GLU A 1 24.904 26.070 34.323 1.00 0.00 C ATOM 6 CG GLU A 1 26.063 25.081 34.333 1.00 0.00 C ATOM 7 CD GLU A 1 26.926 25.000 33.077 1.00 0.00 C ATOM 8 OE1 GLU A 1 28.022 25.601 33.104 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.453 24.431 32.068 1.00 0.00 O ATOM 0 H3 GLU A 1 24.788 25.079 31.985 1.00 0.00 H new ATOM 0 HA GLU A 1 23.474 24.563 33.993 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.234 26.991 33.842 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.649 26.321 35.353 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.712 25.331 35.172 1.00 0.00 H new ATOM 0 HG3 GLU A 1 25.657 24.088 34.528 1.00 0.00 H new HETATM 16 N DVA A 2 21.795 27.173 33.140 1.00 0.00 N HETATM 17 CA DVA A 2 20.524 27.813 33.428 1.00 0.00 C HETATM 18 CB DVA A 2 19.278 27.201 32.806 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.348 27.100 31.293 1.00 0.00 C HETATM 20 CG2 DVA A 2 19.004 25.880 33.517 1.00 0.00 C HETATM 21 C DVA A 2 20.612 29.306 33.178 1.00 0.00 C HETATM 22 O DVA A 2 20.398 30.155 34.050 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.857 25.214 33.389 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.845 26.065 34.579 1.00 0.00 H new HETATM 0 HG21 DVA A 2 18.114 25.416 33.092 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.471 28.096 30.867 1.00 0.00 H new HETATM 0 HG12 DVA A 2 20.196 26.477 31.009 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.428 26.655 30.915 1.00 0.00 H new HETATM 0 HB DVA A 2 18.424 27.862 32.957 1.00 0.00 H new HETATM 0 HA DVA A 2 20.367 27.619 34.489 1.00 0.00 H new ATOM 32 N ASP A 3 20.953 29.697 31.949 1.00 0.00 N ATOM 33 CA ASP A 3 20.975 31.089 31.536 1.00 0.00 C ATOM 34 C ASP A 3 19.648 31.816 31.682 1.00 0.00 C ATOM 35 O ASP A 3 18.596 31.229 31.431 1.00 0.00 O ATOM 36 CB ASP A 3 21.388 31.275 30.083 1.00 0.00 C ATOM 37 CG ASP A 3 22.478 30.351 29.564 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.341 29.847 30.320 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.630 30.173 28.336 1.00 0.00 O ATOM 0 H ASP A 3 21.223 29.046 31.211 1.00 0.00 H new ATOM 0 HA ASP A 3 21.709 31.515 32.220 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.505 31.145 29.458 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.722 32.304 29.952 1.00 0.00 H new ATOM 44 N PRO A 4 19.629 33.055 32.174 1.00 0.00 N ATOM 45 CA PRO A 4 18.375 33.729 32.410 1.00 0.00 C ATOM 46 C PRO A 4 17.433 33.897 31.225 1.00 0.00 C ATOM 47 O PRO A 4 17.817 34.471 30.200 1.00 0.00 O ATOM 48 CB PRO A 4 18.706 35.116 32.948 1.00 0.00 C ATOM 49 CG PRO A 4 20.061 34.904 33.633 1.00 0.00 C ATOM 50 CD PRO A 4 20.708 33.849 32.747 1.00 0.00 C ATOM 0 HA PRO A 4 17.829 33.083 33.097 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.769 35.855 32.149 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.950 35.468 33.649 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.648 35.822 33.668 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.948 34.559 34.661 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.302 34.316 31.962 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.384 33.220 33.327 1.00 0.00 H new HETATM 58 N DGL A 5 16.266 33.257 31.250 1.00 0.00 N HETATM 59 CA DGL A 5 15.334 33.384 30.147 1.00 0.00 C HETATM 60 C DGL A 5 15.804 32.603 28.927 1.00 0.00 C HETATM 61 O DGL A 5 15.454 32.959 27.806 1.00 0.00 O HETATM 62 CB DGL A 5 13.882 33.059 30.527 1.00 0.00 C HETATM 63 CG DGL A 5 12.722 33.159 29.546 1.00 0.00 C HETATM 64 CD DGL A 5 12.499 34.586 29.044 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.359 34.794 27.818 1.00 0.00 O HETATM 66 OE2 DGL A 5 12.528 35.493 29.896 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.912 32.504 28.696 1.00 0.00 H new HETATM 0 HG2 DGL A 5 11.812 32.800 30.027 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.883 32.035 30.901 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.631 33.705 31.368 1.00 0.00 H new HETATM 0 HA DGL A 5 15.326 34.440 29.877 1.00 0.00 H new HETATM 73 N DHI A 6 16.650 31.576 29.054 1.00 0.00 N HETATM 74 CA DHI A 6 16.900 30.715 27.911 1.00 0.00 C HETATM 75 C DHI A 6 18.320 30.854 27.386 1.00 0.00 C HETATM 76 O DHI A 6 19.043 29.899 27.644 1.00 0.00 O HETATM 77 CB DHI A 6 16.479 29.285 28.227 1.00 0.00 C HETATM 78 CG DHI A 6 14.987 29.156 28.190 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.225 28.871 27.068 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.101 29.416 29.202 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.926 29.041 27.357 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.835 29.293 28.669 1.00 0.00 N HETATM 0 HE2 DHI A 6 11.964 29.380 29.193 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.096 28.984 26.653 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.349 29.671 30.232 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.594 28.578 26.164 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.927 28.600 27.507 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.850 29.000 29.211 1.00 0.00 H new HETATM 0 HA DHI A 6 16.277 31.041 27.078 1.00 0.00 H new HETATM 91 N DPR A 7 18.763 31.926 26.737 1.00 0.00 N HETATM 92 CA DPR A 7 20.170 32.040 26.380 1.00 0.00 C HETATM 93 CB DPR A 7 20.397 33.420 25.767 1.00 0.00 C HETATM 94 CG DPR A 7 18.996 33.811 25.301 1.00 0.00 C HETATM 95 CD DPR A 7 18.111 33.173 26.367 1.00 0.00 C HETATM 96 C DPR A 7 20.503 30.937 25.387 1.00 0.00 C HETATM 97 O DPR A 7 19.904 30.913 24.316 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.868 34.893 25.260 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.776 33.426 24.305 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.108 32.989 25.982 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.006 33.829 27.231 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.794 34.127 26.495 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.105 33.384 24.939 1.00 0.00 H new HETATM 0 HA DPR A 7 20.815 31.932 27.252 1.00 0.00 H new ATOM 105 N ASN A 8 21.586 30.201 25.647 1.00 0.00 N ATOM 106 CA ASN A 8 22.199 29.139 24.886 1.00 0.00 C ATOM 107 C ASN A 8 22.114 27.767 25.539 1.00 0.00 C ATOM 108 O ASN A 8 22.291 26.857 24.734 1.00 0.00 O ATOM 109 CB ASN A 8 23.613 29.652 24.582 1.00 0.00 C ATOM 110 CG ASN A 8 23.665 30.945 23.777 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.942 32.040 24.257 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.289 30.878 22.499 1.00 0.00 N ATOM 0 H ASN A 8 22.110 30.367 26.506 1.00 0.00 H new ATOM 0 HA ASN A 8 21.661 28.933 23.961 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.139 29.806 25.524 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.155 28.879 24.037 1.00 0.00 H new ATOM 0 HD21 ASN A 8 23.236 31.728 21.938 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.055 29.977 22.083 1.00 0.00 H new HETATM 119 N DAL A 9 21.655 27.632 26.790 1.00 0.00 N HETATM 120 CA DAL A 9 21.257 26.432 27.505 1.00 0.00 C HETATM 121 CB DAL A 9 19.801 26.614 27.918 1.00 0.00 C HETATM 122 C DAL A 9 22.146 26.131 28.705 1.00 0.00 C HETATM 123 O DAL A 9 22.507 27.108 29.355 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.712 27.490 28.561 1.00 0.00 H new HETATM 0 HB2 DAL A 9 19.185 26.752 27.029 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.463 25.730 28.460 1.00 0.00 H new HETATM 0 HA DAL A 9 21.370 25.568 26.851 1.00 0.00 H new HETATM 129 N DPR A 10 22.582 24.908 29.007 1.00 0.00 N HETATM 130 CA DPR A 10 23.622 24.531 29.931 1.00 0.00 C HETATM 131 CB DPR A 10 23.840 23.043 29.672 1.00 0.00 C HETATM 132 CG DPR A 10 22.585 22.470 29.012 1.00 0.00 C HETATM 133 CD DPR A 10 22.114 23.734 28.296 1.00 0.00 C HETATM 134 C DPR A 10 23.155 24.819 31.353 1.00 0.00 C HETATM 135 O DPR A 10 22.143 24.273 31.781 1.00 0.00 O HETATM 0 HG3 DPR A 10 22.803 21.651 28.327 1.00 0.00 H new HETATM 0 HG2 DPR A 10 21.859 22.097 29.734 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.026 23.744 28.236 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.490 23.744 27.273 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.707 22.895 29.028 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.046 22.523 30.608 1.00 0.00 H new HETATM 0 HA DPR A 10 24.553 25.083 29.802 1.00 0.00 H new TER 143 DPR A 10