USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, 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 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 (180deg=0) USER MOD Single : A 5 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.593 K(o=0.59,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.848 25.517 32.227 1.00 0.00 N ATOM 2 CA GLU A 1 23.589 25.451 33.652 1.00 0.00 C ATOM 3 C GLU A 1 22.274 26.144 33.979 1.00 0.00 C ATOM 4 O GLU A 1 21.913 26.087 35.157 1.00 0.00 O ATOM 5 CB GLU A 1 24.854 26.022 34.285 1.00 0.00 C ATOM 6 CG GLU A 1 24.812 26.040 35.803 1.00 0.00 C ATOM 7 CD GLU A 1 26.156 26.325 36.457 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.203 27.148 37.390 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.161 25.718 36.033 1.00 0.00 O ATOM 0 H3 GLU A 1 24.748 25.041 32.015 1.00 0.00 H new ATOM 0 HA GLU A 1 23.425 24.452 34.055 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.712 25.434 33.959 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.007 27.038 33.921 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.095 26.794 36.127 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.444 25.077 36.157 1.00 0.00 H new HETATM 16 N DVA A 2 21.707 26.893 33.037 1.00 0.00 N HETATM 17 CA DVA A 2 20.434 27.580 33.138 1.00 0.00 C HETATM 18 CB DVA A 2 19.297 26.842 32.435 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.068 25.479 33.078 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.954 27.573 32.369 1.00 0.00 C HETATM 21 C DVA A 2 20.459 29.058 32.768 1.00 0.00 C HETATM 22 O DVA A 2 20.461 29.855 33.689 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.600 27.776 33.380 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.078 28.514 31.832 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.226 26.951 31.848 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.978 24.883 33.001 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.808 25.611 34.128 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.254 24.967 32.565 1.00 0.00 H new HETATM 0 HB DVA A 2 19.644 26.760 31.405 1.00 0.00 H new HETATM 0 HA DVA A 2 20.227 27.562 34.208 1.00 0.00 H new ATOM 32 N ASP A 3 20.789 29.398 31.517 1.00 0.00 N ATOM 33 CA ASP A 3 21.081 30.764 31.135 1.00 0.00 C ATOM 34 C ASP A 3 19.880 31.686 31.212 1.00 0.00 C ATOM 35 O ASP A 3 18.764 31.191 31.044 1.00 0.00 O ATOM 36 CB ASP A 3 21.742 30.680 29.753 1.00 0.00 C ATOM 37 CG ASP A 3 22.338 31.992 29.242 1.00 0.00 C ATOM 38 OD1 ASP A 3 21.957 32.326 28.103 1.00 0.00 O ATOM 39 OD2 ASP A 3 23.265 32.514 29.898 1.00 0.00 O ATOM 0 H ASP A 3 20.858 28.728 30.751 1.00 0.00 H new ATOM 0 HA ASP A 3 21.762 31.235 31.844 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.532 29.929 29.789 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.002 30.330 29.033 1.00 0.00 H new ATOM 44 N PRO A 4 19.975 32.995 31.434 1.00 0.00 N ATOM 45 CA PRO A 4 18.773 33.659 31.905 1.00 0.00 C ATOM 46 C PRO A 4 17.705 33.840 30.831 1.00 0.00 C ATOM 47 O PRO A 4 17.931 34.292 29.705 1.00 0.00 O ATOM 48 CB PRO A 4 19.171 35.039 32.412 1.00 0.00 C ATOM 49 CG PRO A 4 20.661 34.919 32.667 1.00 0.00 C ATOM 50 CD PRO A 4 21.152 33.751 31.824 1.00 0.00 C ATOM 0 HA PRO A 4 18.339 33.027 32.680 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.953 35.813 31.676 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.630 35.302 33.321 1.00 0.00 H new ATOM 0 HG2 PRO A 4 21.177 35.839 32.392 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.861 34.745 33.724 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.692 34.107 30.946 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.842 33.127 32.392 1.00 0.00 H new HETATM 58 N DGL A 5 16.530 33.333 31.192 1.00 0.00 N HETATM 59 CA DGL A 5 15.386 33.325 30.299 1.00 0.00 C HETATM 60 C DGL A 5 15.493 32.356 29.133 1.00 0.00 C HETATM 61 O DGL A 5 14.534 32.142 28.381 1.00 0.00 O HETATM 62 CB DGL A 5 14.047 33.179 31.008 1.00 0.00 C HETATM 63 CG DGL A 5 13.570 34.460 31.681 1.00 0.00 C HETATM 64 CD DGL A 5 12.650 34.287 32.879 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.438 34.615 32.822 1.00 0.00 O HETATM 66 OE2 DGL A 5 13.093 33.801 33.941 1.00 0.00 O HETATM 0 HG3 DGL A 5 14.445 35.026 32.000 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.053 35.066 30.937 1.00 0.00 H new HETATM 0 HE2 DGL A 5 12.457 33.969 34.668 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.297 32.857 30.286 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.127 32.392 31.758 1.00 0.00 H new HETATM 0 HA DGL A 5 15.415 34.326 29.868 1.00 0.00 H new HETATM 73 N DHI A 6 16.680 31.764 28.968 1.00 0.00 N HETATM 74 CA DHI A 6 16.869 30.614 28.110 1.00 0.00 C HETATM 75 C DHI A 6 18.212 30.728 27.409 1.00 0.00 C HETATM 76 O DHI A 6 19.073 29.869 27.601 1.00 0.00 O HETATM 77 CB DHI A 6 16.821 29.365 28.976 1.00 0.00 C HETATM 78 CG DHI A 6 15.442 29.019 29.467 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.542 28.136 28.887 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.866 29.397 30.655 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.438 28.026 29.642 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.612 28.826 30.710 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.924 28.985 31.446 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.566 27.407 29.430 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.318 30.033 31.416 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.698 27.640 28.009 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.215 28.524 28.406 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.478 29.504 29.835 1.00 0.00 H new HETATM 0 HA DHI A 6 16.088 30.562 27.352 1.00 0.00 H new HETATM 0 H DHI A 6 17.400 32.484 29.021 1.00 0.00 H new HETATM 91 N DPR A 7 18.516 31.741 26.590 1.00 0.00 N HETATM 92 CA DPR A 7 19.742 31.951 25.847 1.00 0.00 C HETATM 93 CB DPR A 7 19.371 32.876 24.690 1.00 0.00 C HETATM 94 CG DPR A 7 18.212 33.695 25.255 1.00 0.00 C HETATM 95 CD DPR A 7 17.627 32.865 26.392 1.00 0.00 C HETATM 96 C DPR A 7 20.514 30.711 25.416 1.00 0.00 C HETATM 97 O DPR A 7 20.203 30.018 24.449 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.558 34.663 25.617 1.00 0.00 H new HETATM 0 HG2 DPR A 7 17.462 33.890 24.489 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.622 32.524 26.144 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.546 33.459 27.302 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.208 33.511 24.398 1.00 0.00 H new HETATM 0 HB2 DPR A 7 19.073 32.314 23.805 1.00 0.00 H new HETATM 0 HA DPR A 7 20.478 32.398 26.515 1.00 0.00 H new ATOM 105 N ASN A 8 21.602 30.442 26.146 1.00 0.00 N ATOM 106 CA ASN A 8 22.683 29.512 25.899 1.00 0.00 C ATOM 107 C ASN A 8 22.429 28.239 26.695 1.00 0.00 C ATOM 108 O ASN A 8 23.429 27.539 26.793 1.00 0.00 O ATOM 109 CB ASN A 8 24.011 30.213 26.199 1.00 0.00 C ATOM 110 CG ASN A 8 24.380 31.466 25.422 1.00 0.00 C ATOM 111 OD1 ASN A 8 25.090 31.411 24.428 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.903 32.624 25.875 1.00 0.00 N ATOM 0 H ASN A 8 21.752 30.936 27.026 1.00 0.00 H new ATOM 0 HA ASN A 8 22.738 29.202 24.855 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.014 30.471 27.258 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.808 29.485 26.046 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.128 33.493 25.390 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.313 32.642 26.707 1.00 0.00 H new HETATM 119 N DAL A 9 21.224 27.931 27.186 1.00 0.00 N HETATM 120 CA DAL A 9 20.854 26.755 27.940 1.00 0.00 C HETATM 121 CB DAL A 9 19.535 26.923 28.697 1.00 0.00 C HETATM 122 C DAL A 9 21.915 26.378 28.981 1.00 0.00 C HETATM 123 O DAL A 9 22.156 27.270 29.797 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.621 27.753 29.398 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.733 27.129 27.989 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.310 26.007 29.244 1.00 0.00 H new HETATM 0 HA DAL A 9 20.755 25.973 27.188 1.00 0.00 H new HETATM 0 H DAL A 9 20.623 28.755 27.200 1.00 0.00 H new HETATM 129 N DPR A 10 22.488 25.177 28.965 1.00 0.00 N HETATM 130 CA DPR A 10 23.589 24.830 29.826 1.00 0.00 C HETATM 131 CB DPR A 10 24.241 23.608 29.194 1.00 0.00 C HETATM 132 CG DPR A 10 23.049 22.912 28.558 1.00 0.00 C HETATM 133 CD DPR A 10 22.152 24.058 28.100 1.00 0.00 C HETATM 134 C DPR A 10 23.320 24.690 31.318 1.00 0.00 C HETATM 135 O DPR A 10 22.536 23.814 31.690 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.354 22.285 27.720 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.537 22.265 29.271 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.099 23.793 28.191 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.330 24.303 27.053 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.995 23.883 28.456 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.734 22.979 29.935 1.00 0.00 H new HETATM 0 HA DPR A 10 24.261 25.687 29.869 1.00 0.00 H new TER 143 DPR A 10