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 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 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+ -156:sc= -0.192 (180deg=-0.95) USER MOD Single : A 5 DGL OE2 : rot 170:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.115 25.365 32.172 1.00 0.00 N ATOM 2 CA GLU A 1 23.864 25.381 33.603 1.00 0.00 C ATOM 3 C GLU A 1 22.454 25.812 33.974 1.00 0.00 C ATOM 4 O GLU A 1 21.890 25.359 34.969 1.00 0.00 O ATOM 5 CB GLU A 1 24.862 26.222 34.378 1.00 0.00 C ATOM 6 CG GLU A 1 26.289 25.744 34.139 1.00 0.00 C ATOM 7 CD GLU A 1 27.327 26.725 34.676 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.785 27.577 33.884 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.774 26.509 35.818 1.00 0.00 O ATOM 0 H1 GLU A 1 24.894 24.708 31.964 1.00 0.00 H new ATOM 0 HA GLU A 1 23.987 24.338 33.894 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.771 27.266 34.079 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.633 26.174 35.443 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.429 24.774 34.615 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.447 25.600 33.070 1.00 0.00 H new HETATM 16 N DVA A 2 21.849 26.699 33.182 1.00 0.00 N HETATM 17 CA DVA A 2 20.563 27.278 33.543 1.00 0.00 C HETATM 18 CB DVA A 2 19.310 26.635 32.963 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.183 25.158 33.330 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.015 27.261 33.474 1.00 0.00 C HETATM 21 C DVA A 2 20.570 28.772 33.263 1.00 0.00 C HETATM 22 O DVA A 2 20.459 29.587 34.184 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.964 27.158 34.558 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.993 28.318 33.209 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.163 26.755 33.020 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.046 24.613 32.948 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.140 25.055 34.414 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.272 24.751 32.890 1.00 0.00 H new HETATM 0 HB DVA A 2 19.432 26.786 31.890 1.00 0.00 H new HETATM 0 HA DVA A 2 20.477 27.064 34.608 1.00 0.00 H new ATOM 32 N ASP A 3 20.833 29.174 32.026 1.00 0.00 N ATOM 33 CA ASP A 3 20.780 30.519 31.493 1.00 0.00 C ATOM 34 C ASP A 3 19.400 31.154 31.685 1.00 0.00 C ATOM 35 O ASP A 3 18.455 30.580 31.147 1.00 0.00 O ATOM 36 CB ASP A 3 21.136 30.537 30.013 1.00 0.00 C ATOM 37 CG ASP A 3 22.603 30.308 29.689 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.504 30.499 30.540 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.984 30.011 28.538 1.00 0.00 O ATOM 0 H ASP A 3 21.113 28.503 31.311 1.00 0.00 H new ATOM 0 HA ASP A 3 21.513 31.103 32.049 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.547 29.773 29.506 1.00 0.00 H new ATOM 0 HB3 ASP A 3 20.836 31.499 29.597 1.00 0.00 H new ATOM 44 N PRO A 4 19.387 32.337 32.319 1.00 0.00 N ATOM 45 CA PRO A 4 18.167 33.079 32.517 1.00 0.00 C ATOM 46 C PRO A 4 17.630 33.587 31.188 1.00 0.00 C ATOM 47 O PRO A 4 18.426 33.875 30.282 1.00 0.00 O ATOM 48 CB PRO A 4 18.561 34.214 33.457 1.00 0.00 C ATOM 49 CG PRO A 4 19.635 33.566 34.328 1.00 0.00 C ATOM 50 CD PRO A 4 20.391 32.801 33.254 1.00 0.00 C ATOM 0 HA PRO A 4 17.363 32.476 32.940 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.946 35.076 32.913 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.715 34.563 34.049 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.259 34.299 34.840 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.217 32.913 35.094 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.121 33.441 32.758 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.941 31.964 33.684 1.00 0.00 H new HETATM 58 N DGL A 5 16.318 33.611 30.961 1.00 0.00 N HETATM 59 CA DGL A 5 15.673 34.070 29.740 1.00 0.00 C HETATM 60 C DGL A 5 15.883 33.253 28.479 1.00 0.00 C HETATM 61 O DGL A 5 15.388 33.523 27.383 1.00 0.00 O HETATM 62 CB DGL A 5 14.216 34.192 30.169 1.00 0.00 C HETATM 63 CG DGL A 5 13.274 34.825 29.158 1.00 0.00 C HETATM 64 CD DGL A 5 11.893 34.933 29.798 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.379 36.045 30.039 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.212 33.903 30.005 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.636 35.811 28.866 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.227 34.221 28.252 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.437 34.129 30.560 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.844 33.196 30.408 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.176 34.776 31.088 1.00 0.00 H new HETATM 0 HA DGL A 5 16.123 35.000 29.392 1.00 0.00 H new HETATM 73 N DHI A 6 16.660 32.174 28.594 1.00 0.00 N HETATM 74 CA DHI A 6 16.874 31.191 27.538 1.00 0.00 C HETATM 75 C DHI A 6 18.349 31.034 27.204 1.00 0.00 C HETATM 76 O DHI A 6 18.908 29.969 27.461 1.00 0.00 O HETATM 77 CB DHI A 6 16.348 29.828 27.957 1.00 0.00 C HETATM 78 CG DHI A 6 14.869 29.834 28.223 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.826 29.560 27.353 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.283 30.138 29.430 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.658 29.845 27.932 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.915 30.156 29.222 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.212 30.370 29.930 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.679 29.830 27.454 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.798 30.329 30.371 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.935 29.194 26.407 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.569 29.102 27.175 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.873 29.501 28.854 1.00 0.00 H new HETATM 0 HA DHI A 6 16.338 31.557 26.662 1.00 0.00 H new HETATM 91 N DPR A 7 19.094 32.029 26.723 1.00 0.00 N HETATM 92 CA DPR A 7 20.513 31.929 26.439 1.00 0.00 C HETATM 93 CB DPR A 7 20.975 33.279 25.885 1.00 0.00 C HETATM 94 CG DPR A 7 19.683 33.906 25.387 1.00 0.00 C HETATM 95 CD DPR A 7 18.623 33.343 26.331 1.00 0.00 C HETATM 96 C DPR A 7 20.797 30.797 25.457 1.00 0.00 C HETATM 97 O DPR A 7 20.156 30.725 24.408 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.722 34.994 25.432 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.480 33.637 24.350 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.654 33.278 25.836 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.494 33.987 27.201 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.449 33.889 26.653 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.701 33.158 25.081 1.00 0.00 H new HETATM 0 HA DPR A 7 21.064 31.694 27.350 1.00 0.00 H new ATOM 105 N ASN A 8 21.785 29.984 25.826 1.00 0.00 N ATOM 106 CA ASN A 8 22.205 28.740 25.223 1.00 0.00 C ATOM 107 C ASN A 8 21.918 27.544 26.128 1.00 0.00 C ATOM 108 O ASN A 8 22.290 26.419 25.840 1.00 0.00 O ATOM 109 CB ASN A 8 23.656 28.814 24.772 1.00 0.00 C ATOM 110 CG ASN A 8 23.818 29.971 23.789 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.437 29.843 22.624 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.534 31.004 24.227 1.00 0.00 N ATOM 0 H ASN A 8 22.362 30.211 26.636 1.00 0.00 H new ATOM 0 HA ASN A 8 21.607 28.581 24.325 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.310 28.958 25.632 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.951 27.877 24.301 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.799 31.750 23.584 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.818 31.049 25.206 1.00 0.00 H new HETATM 119 N DAL A 9 21.140 27.663 27.201 1.00 0.00 N HETATM 120 CA DAL A 9 20.696 26.563 28.037 1.00 0.00 C HETATM 121 CB DAL A 9 19.316 26.931 28.579 1.00 0.00 C HETATM 122 C DAL A 9 21.722 26.318 29.124 1.00 0.00 C HETATM 123 O DAL A 9 21.856 27.135 30.035 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.387 27.849 29.162 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.627 27.081 27.748 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.948 26.125 29.214 1.00 0.00 H new HETATM 0 HA DAL A 9 20.607 25.629 27.483 1.00 0.00 H new HETATM 0 H DAL A 9 20.544 28.482 27.077 1.00 0.00 H new HETATM 129 N DPR A 10 22.436 25.186 29.049 1.00 0.00 N HETATM 130 CA DPR A 10 23.642 25.016 29.826 1.00 0.00 C HETATM 131 CB DPR A 10 24.425 23.880 29.164 1.00 0.00 C HETATM 132 CG DPR A 10 23.324 22.939 28.681 1.00 0.00 C HETATM 133 CD DPR A 10 22.355 24.020 28.191 1.00 0.00 C HETATM 134 C DPR A 10 23.336 24.739 31.284 1.00 0.00 C HETATM 135 O DPR A 10 22.585 23.838 31.658 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.652 22.265 27.889 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.910 22.319 29.476 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.336 23.632 28.187 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.595 24.297 27.164 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.039 24.241 28.338 1.00 0.00 H new HETATM 0 HB2 DPR A 10 25.096 23.388 29.869 1.00 0.00 H new HETATM 0 HA DPR A 10 24.236 25.930 29.835 1.00 0.00 H new TER 143 DPR A 10