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 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 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+ 154:sc= 0.591 (180deg=0.293) USER MOD Single : A 5 DGL OE2 : rot 177:sc= -0.0119 USER MOD Single : A 8 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.754 25.486 31.887 1.00 0.00 N ATOM 2 CA GLU A 1 23.776 25.488 33.337 1.00 0.00 C ATOM 3 C GLU A 1 22.470 26.043 33.866 1.00 0.00 C ATOM 4 O GLU A 1 22.071 25.668 34.967 1.00 0.00 O ATOM 5 CB GLU A 1 24.912 26.304 33.947 1.00 0.00 C ATOM 6 CG GLU A 1 26.252 25.606 33.795 1.00 0.00 C ATOM 7 CD GLU A 1 27.040 26.091 32.574 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.908 26.989 32.637 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.703 25.577 31.489 1.00 0.00 O ATOM 0 H3 GLU A 1 24.728 25.539 31.525 1.00 0.00 H new ATOM 0 HA GLU A 1 23.930 24.449 33.627 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.955 27.282 33.468 1.00 0.00 H new ATOM 0 HB3 GLU A 1 24.709 26.476 35.004 1.00 0.00 H new ATOM 0 HG2 GLU A 1 26.846 25.771 34.694 1.00 0.00 H new ATOM 0 HG3 GLU A 1 26.089 24.531 33.713 1.00 0.00 H new HETATM 16 N DVA A 2 21.771 26.841 33.059 1.00 0.00 N HETATM 17 CA DVA A 2 20.458 27.363 33.373 1.00 0.00 C HETATM 18 CB DVA A 2 19.260 26.724 32.682 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.061 25.252 33.020 1.00 0.00 C HETATM 20 CG2 DVA A 2 17.971 27.410 33.120 1.00 0.00 C HETATM 21 C DVA A 2 20.608 28.857 33.106 1.00 0.00 C HETATM 22 O DVA A 2 20.436 29.678 34.000 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.855 27.311 34.199 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.013 28.467 32.855 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.122 26.944 32.619 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.944 24.687 32.720 1.00 0.00 H new HETATM 0 HG12 DVA A 2 18.908 25.143 34.094 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.189 24.871 32.489 1.00 0.00 H new HETATM 0 HB DVA A 2 19.470 26.831 31.618 1.00 0.00 H new HETATM 0 HA DVA A 2 20.191 27.120 34.402 1.00 0.00 H new ATOM 32 N ASP A 3 20.930 29.272 31.880 1.00 0.00 N ATOM 33 CA ASP A 3 20.889 30.656 31.474 1.00 0.00 C ATOM 34 C ASP A 3 19.558 31.337 31.761 1.00 0.00 C ATOM 35 O ASP A 3 18.471 30.819 31.534 1.00 0.00 O ATOM 36 CB ASP A 3 21.191 30.791 29.988 1.00 0.00 C ATOM 37 CG ASP A 3 22.585 30.370 29.543 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.559 30.522 30.311 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.640 29.762 28.443 1.00 0.00 O ATOM 0 H ASP A 3 21.229 28.638 31.139 1.00 0.00 H new ATOM 0 HA ASP A 3 21.652 31.155 32.071 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.462 30.199 29.435 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.040 31.832 29.701 1.00 0.00 H new ATOM 44 N PRO A 4 19.481 32.585 32.237 1.00 0.00 N ATOM 45 CA PRO A 4 18.253 33.315 32.481 1.00 0.00 C ATOM 46 C PRO A 4 17.547 33.635 31.172 1.00 0.00 C ATOM 47 O PRO A 4 18.141 34.137 30.222 1.00 0.00 O ATOM 48 CB PRO A 4 18.683 34.594 33.193 1.00 0.00 C ATOM 49 CG PRO A 4 20.097 34.839 32.675 1.00 0.00 C ATOM 50 CD PRO A 4 20.611 33.403 32.607 1.00 0.00 C ATOM 0 HA PRO A 4 17.547 32.737 33.077 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.020 35.426 32.956 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.669 34.473 34.276 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.104 35.330 31.702 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.686 35.460 33.350 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.413 33.312 31.875 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.019 33.090 33.568 1.00 0.00 H new HETATM 58 N DGL A 5 16.283 33.233 31.043 1.00 0.00 N HETATM 59 CA DGL A 5 15.473 33.755 29.956 1.00 0.00 C HETATM 60 C DGL A 5 15.779 33.034 28.646 1.00 0.00 C HETATM 61 O DGL A 5 15.446 33.601 27.608 1.00 0.00 O HETATM 62 CB DGL A 5 14.039 33.535 30.403 1.00 0.00 C HETATM 63 CG DGL A 5 12.926 33.989 29.461 1.00 0.00 C HETATM 64 CD DGL A 5 13.035 35.485 29.179 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.563 35.910 28.106 1.00 0.00 O HETATM 66 OE2 DGL A 5 13.617 36.275 29.952 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.985 33.432 28.526 1.00 0.00 H new HETATM 0 HG2 DGL A 5 11.955 33.767 29.904 1.00 0.00 H new HETATM 0 HE2 DGL A 5 13.613 37.175 29.564 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.906 32.470 30.591 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.902 34.047 31.356 1.00 0.00 H new HETATM 0 HA DGL A 5 15.674 34.808 29.757 1.00 0.00 H new HETATM 73 N DHI A 6 16.604 31.982 28.658 1.00 0.00 N HETATM 74 CA DHI A 6 16.958 31.264 27.451 1.00 0.00 C HETATM 75 C DHI A 6 18.458 31.093 27.243 1.00 0.00 C HETATM 76 O DHI A 6 18.985 30.014 27.523 1.00 0.00 O HETATM 77 CB DHI A 6 16.193 29.941 27.403 1.00 0.00 C HETATM 78 CG DHI A 6 14.707 30.158 27.450 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.901 30.372 26.339 1.00 0.00 N HETATM 80 CD2 DHI A 6 13.900 29.996 28.548 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.634 30.381 26.774 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.609 30.218 28.109 1.00 0.00 N HETATM 0 HE2 DHI A 6 11.777 30.252 28.698 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.755 30.502 26.141 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.214 29.743 29.561 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.214 30.498 25.376 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.454 29.402 26.492 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.496 29.314 28.242 1.00 0.00 H new HETATM 0 HA DHI A 6 16.653 31.878 26.603 1.00 0.00 H new HETATM 0 H DHI A 6 17.336 32.323 29.282 1.00 0.00 H new HETATM 91 N DPR A 7 19.220 32.089 26.807 1.00 0.00 N HETATM 92 CA DPR A 7 20.650 31.935 26.580 1.00 0.00 C HETATM 93 CB DPR A 7 21.184 33.217 25.952 1.00 0.00 C HETATM 94 CG DPR A 7 19.871 33.953 25.674 1.00 0.00 C HETATM 95 CD DPR A 7 18.730 33.428 26.547 1.00 0.00 C HETATM 96 C DPR A 7 20.803 30.790 25.588 1.00 0.00 C HETATM 97 O DPR A 7 20.282 30.884 24.483 1.00 0.00 O HETATM 0 HG3 DPR A 7 20.006 35.019 25.855 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.606 33.840 24.623 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.772 33.429 26.028 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.599 34.010 27.459 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.836 33.771 26.628 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.755 33.028 25.043 1.00 0.00 H new HETATM 0 HA DPR A 7 21.191 31.736 27.505 1.00 0.00 H new ATOM 105 N ASN A 8 21.567 29.733 25.904 1.00 0.00 N ATOM 106 CA ASN A 8 21.700 28.514 25.138 1.00 0.00 C ATOM 107 C ASN A 8 21.399 27.285 25.991 1.00 0.00 C ATOM 108 O ASN A 8 21.599 26.171 25.518 1.00 0.00 O ATOM 109 CB ASN A 8 23.105 28.459 24.541 1.00 0.00 C ATOM 110 CG ASN A 8 23.212 29.587 23.519 1.00 0.00 C ATOM 111 OD1 ASN A 8 22.764 29.485 22.386 1.00 0.00 O ATOM 112 ND2 ASN A 8 23.588 30.777 23.985 1.00 0.00 N ATOM 0 H ASN A 8 22.135 29.719 26.751 1.00 0.00 H new ATOM 0 HA ASN A 8 20.969 28.512 24.329 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.858 28.575 25.321 1.00 0.00 H new ATOM 0 HB3 ASN A 8 23.283 27.494 24.067 1.00 0.00 H new ATOM 0 HD21 ASN A 8 23.502 31.606 23.396 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.961 30.860 24.931 1.00 0.00 H new HETATM 119 N DAL A 9 20.900 27.360 27.226 1.00 0.00 N HETATM 120 CA DAL A 9 20.533 26.290 28.130 1.00 0.00 C HETATM 121 CB DAL A 9 19.171 26.588 28.762 1.00 0.00 C HETATM 122 C DAL A 9 21.582 25.945 29.188 1.00 0.00 C HETATM 123 O DAL A 9 21.867 26.798 30.024 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.224 27.525 29.316 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.417 26.672 27.979 1.00 0.00 H new HETATM 0 HB1 DAL A 9 18.900 25.779 29.441 1.00 0.00 H new HETATM 0 HA DAL A 9 20.470 25.390 27.519 1.00 0.00 H new HETATM 129 N DPR A 10 22.111 24.720 29.166 1.00 0.00 N HETATM 130 CA DPR A 10 23.433 24.507 29.721 1.00 0.00 C HETATM 131 CB DPR A 10 24.003 23.314 28.952 1.00 0.00 C HETATM 132 CG DPR A 10 22.762 22.459 28.764 1.00 0.00 C HETATM 133 CD DPR A 10 21.632 23.472 28.615 1.00 0.00 C HETATM 134 C DPR A 10 23.362 24.387 31.238 1.00 0.00 C HETATM 135 O DPR A 10 23.124 23.346 31.848 1.00 0.00 O HETATM 0 HG3 DPR A 10 22.846 21.823 27.883 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.598 21.801 29.618 1.00 0.00 H new HETATM 0 HD3 DPR A 10 20.739 23.135 29.142 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.357 23.593 27.567 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.445 23.611 28.001 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.778 22.795 29.515 1.00 0.00 H new HETATM 0 HA DPR A 10 24.121 25.343 29.592 1.00 0.00 H new TER 143 DPR A 10