USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, 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 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 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+ 177:sc= 0.0286 (180deg=-0.0107) USER MOD Single : A 5 DGL OE2 : rot 173:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.929 25.976 31.665 1.00 0.00 N ATOM 2 CA GLU A 1 23.966 26.281 33.087 1.00 0.00 C ATOM 3 C GLU A 1 22.569 26.582 33.608 1.00 0.00 C ATOM 4 O GLU A 1 22.398 26.644 34.824 1.00 0.00 O ATOM 5 CB GLU A 1 24.785 27.542 33.301 1.00 0.00 C ATOM 6 CG GLU A 1 26.226 27.393 32.802 1.00 0.00 C ATOM 7 CD GLU A 1 26.504 27.920 31.404 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.303 27.147 30.448 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.118 28.999 31.218 1.00 0.00 O ATOM 0 H3 GLU A 1 24.897 25.823 31.317 1.00 0.00 H new ATOM 0 HA GLU A 1 24.391 25.422 33.606 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.308 28.374 32.783 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.795 27.790 34.362 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.886 27.907 33.501 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.492 26.336 32.830 1.00 0.00 H new HETATM 16 N DVA A 2 21.584 26.916 32.777 1.00 0.00 N HETATM 17 CA DVA A 2 20.263 27.418 33.109 1.00 0.00 C HETATM 18 CB DVA A 2 19.198 26.827 32.197 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.304 25.312 32.031 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.764 27.147 32.618 1.00 0.00 C HETATM 21 C DVA A 2 20.167 28.935 33.025 1.00 0.00 C HETATM 22 O DVA A 2 19.712 29.586 33.962 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.582 26.754 33.618 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.618 28.227 32.621 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.068 26.689 31.916 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.274 25.060 31.603 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.201 24.831 33.004 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.513 24.962 31.368 1.00 0.00 H new HETATM 0 HB DVA A 2 19.408 27.316 31.246 1.00 0.00 H new HETATM 0 HA DVA A 2 20.091 27.112 34.141 1.00 0.00 H new HETATM 0 H DVA A 2 21.700 26.251 32.012 1.00 0.00 H new ATOM 32 N ASP A 3 20.598 29.476 31.884 1.00 0.00 N ATOM 33 CA ASP A 3 20.722 30.910 31.641 1.00 0.00 C ATOM 34 C ASP A 3 19.407 31.643 31.825 1.00 0.00 C ATOM 35 O ASP A 3 18.378 31.134 31.383 1.00 0.00 O ATOM 36 CB ASP A 3 21.304 31.189 30.261 1.00 0.00 C ATOM 37 CG ASP A 3 22.560 30.444 29.842 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.301 29.987 30.739 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.870 30.468 28.638 1.00 0.00 O ATOM 0 H ASP A 3 20.878 28.911 31.082 1.00 0.00 H new ATOM 0 HA ASP A 3 21.414 31.293 32.391 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.530 30.974 29.525 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.515 32.257 30.200 1.00 0.00 H new ATOM 44 N PRO A 4 19.426 32.906 32.277 1.00 0.00 N ATOM 45 CA PRO A 4 18.316 33.833 32.290 1.00 0.00 C ATOM 46 C PRO A 4 17.559 34.049 30.989 1.00 0.00 C ATOM 47 O PRO A 4 18.123 34.286 29.921 1.00 0.00 O ATOM 48 CB PRO A 4 18.787 35.166 32.855 1.00 0.00 C ATOM 49 CG PRO A 4 19.872 34.715 33.820 1.00 0.00 C ATOM 50 CD PRO A 4 20.445 33.481 33.136 1.00 0.00 C ATOM 0 HA PRO A 4 17.572 33.349 32.924 1.00 0.00 H new ATOM 0 HB2 PRO A 4 19.175 35.827 32.080 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.985 35.704 33.361 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.630 35.485 33.964 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.465 34.479 34.804 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.325 33.748 32.551 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.766 32.752 33.880 1.00 0.00 H new HETATM 58 N DGL A 5 16.248 33.862 31.087 1.00 0.00 N HETATM 59 CA DGL A 5 15.362 33.747 29.947 1.00 0.00 C HETATM 60 C DGL A 5 15.701 32.691 28.899 1.00 0.00 C HETATM 61 O DGL A 5 15.164 32.764 27.793 1.00 0.00 O HETATM 62 CB DGL A 5 14.043 33.208 30.481 1.00 0.00 C HETATM 63 CG DGL A 5 13.148 34.269 31.102 1.00 0.00 C HETATM 64 CD DGL A 5 12.462 35.214 30.119 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.959 36.256 29.657 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.391 34.733 29.693 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.381 33.770 31.694 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.746 34.864 31.792 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.922 35.404 29.155 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.504 32.724 29.667 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.251 32.441 31.227 1.00 0.00 H new HETATM 0 HA DGL A 5 15.396 34.734 29.486 1.00 0.00 H new HETATM 73 N DHI A 6 16.655 31.788 29.100 1.00 0.00 N HETATM 74 CA DHI A 6 16.972 30.642 28.272 1.00 0.00 C HETATM 75 C DHI A 6 18.435 30.713 27.841 1.00 0.00 C HETATM 76 O DHI A 6 19.152 29.725 27.948 1.00 0.00 O HETATM 77 CB DHI A 6 16.646 29.394 29.085 1.00 0.00 C HETATM 78 CG DHI A 6 15.214 29.054 29.369 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.263 28.523 28.508 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.581 29.455 30.528 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.140 28.471 29.240 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.306 28.931 30.488 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.629 28.900 31.250 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.191 28.094 28.859 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.007 30.068 31.322 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.390 28.237 27.537 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.088 28.542 28.568 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.157 29.485 30.044 1.00 0.00 H new HETATM 0 HA DHI A 6 16.385 30.621 27.354 1.00 0.00 H new HETATM 91 N DPR A 7 18.977 31.766 27.217 1.00 0.00 N HETATM 92 CA DPR A 7 20.327 31.840 26.690 1.00 0.00 C HETATM 93 CB DPR A 7 20.459 33.122 25.864 1.00 0.00 C HETATM 94 CG DPR A 7 19.066 33.734 25.864 1.00 0.00 C HETATM 95 CD DPR A 7 18.149 32.839 26.705 1.00 0.00 C HETATM 96 C DPR A 7 20.712 30.769 25.683 1.00 0.00 C HETATM 97 O DPR A 7 19.954 30.441 24.777 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.094 34.743 26.276 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.687 33.816 24.845 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.332 32.444 26.101 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.698 33.404 27.521 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.189 33.802 26.304 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.795 32.906 24.850 1.00 0.00 H new HETATM 0 HA DPR A 7 20.953 31.753 27.578 1.00 0.00 H new ATOM 105 N ASN A 8 21.876 30.179 25.955 1.00 0.00 N ATOM 106 CA ASN A 8 22.451 29.033 25.272 1.00 0.00 C ATOM 107 C ASN A 8 22.017 27.664 25.790 1.00 0.00 C ATOM 108 O ASN A 8 22.263 26.611 25.219 1.00 0.00 O ATOM 109 CB ASN A 8 23.967 29.219 25.251 1.00 0.00 C ATOM 110 CG ASN A 8 24.589 30.316 24.394 1.00 0.00 C ATOM 111 OD1 ASN A 8 25.361 31.146 24.858 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.296 30.338 23.097 1.00 0.00 N ATOM 0 H ASN A 8 22.477 30.515 26.708 1.00 0.00 H new ATOM 0 HA ASN A 8 22.053 29.015 24.258 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.287 29.390 26.279 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.405 28.273 24.934 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.714 31.045 22.492 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.653 29.648 22.708 1.00 0.00 H new HETATM 119 N DAL A 9 21.397 27.553 26.960 1.00 0.00 N HETATM 120 CA DAL A 9 21.053 26.327 27.644 1.00 0.00 C HETATM 121 CB DAL A 9 19.690 26.666 28.265 1.00 0.00 C HETATM 122 C DAL A 9 22.049 26.030 28.754 1.00 0.00 C HETATM 123 O DAL A 9 22.474 27.030 29.331 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.799 27.513 28.943 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.984 26.923 27.475 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.318 25.804 28.818 1.00 0.00 H new HETATM 0 HA DAL A 9 21.048 25.458 26.986 1.00 0.00 H new HETATM 0 H DAL A 9 20.762 28.350 26.992 1.00 0.00 H new HETATM 129 N DPR A 10 22.440 24.763 28.966 1.00 0.00 N HETATM 130 CA DPR A 10 23.568 24.409 29.799 1.00 0.00 C HETATM 131 CB DPR A 10 23.743 22.908 29.619 1.00 0.00 C HETATM 132 CG DPR A 10 22.354 22.379 29.286 1.00 0.00 C HETATM 133 CD DPR A 10 21.752 23.564 28.541 1.00 0.00 C HETATM 134 C DPR A 10 23.396 24.829 31.256 1.00 0.00 C HETATM 135 O DPR A 10 22.741 24.152 32.039 1.00 0.00 O HETATM 0 HG3 DPR A 10 22.393 21.482 28.668 1.00 0.00 H new HETATM 0 HG2 DPR A 10 21.786 22.125 30.181 1.00 0.00 H new HETATM 0 HD3 DPR A 10 20.685 23.643 28.752 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.855 23.428 27.464 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.450 22.687 28.819 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.133 22.446 30.526 1.00 0.00 H new HETATM 0 HA DPR A 10 24.466 24.948 29.498 1.00 0.00 H new TER 143 DPR A 10