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 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 DGL OE2 : rot 179:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 1.15 K(o=1.1,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.994 25.387 32.216 1.00 0.00 N ATOM 2 CA GLU A 1 23.596 25.288 33.606 1.00 0.00 C ATOM 3 C GLU A 1 22.338 26.036 34.030 1.00 0.00 C ATOM 4 O GLU A 1 21.887 25.732 35.144 1.00 0.00 O ATOM 5 CB GLU A 1 24.801 25.465 34.532 1.00 0.00 C ATOM 6 CG GLU A 1 25.180 26.920 34.719 1.00 0.00 C ATOM 7 CD GLU A 1 26.456 26.900 35.555 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.465 27.250 34.912 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.481 26.602 36.773 1.00 0.00 O ATOM 0 H1 GLU A 1 24.861 24.834 32.063 1.00 0.00 H new ATOM 0 H3 GLU A 1 24.172 26.383 31.976 1.00 0.00 H new ATOM 0 HA GLU A 1 23.237 24.265 33.721 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.577 25.024 35.503 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.652 24.921 34.123 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.346 27.409 33.759 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.387 27.471 35.225 1.00 0.00 H new HETATM 16 N DVA A 2 21.700 26.935 33.279 1.00 0.00 N HETATM 17 CA DVA A 2 20.585 27.667 33.834 1.00 0.00 C HETATM 18 CB DVA A 2 19.244 27.043 33.450 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.051 26.608 32.002 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.775 25.824 34.237 1.00 0.00 C HETATM 21 C DVA A 2 20.577 29.128 33.399 1.00 0.00 C HETATM 22 O DVA A 2 20.148 30.026 34.118 1.00 0.00 O HETATM 0 HG23 DVA A 2 19.504 25.020 34.131 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.675 26.087 35.290 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.810 25.492 33.853 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.162 27.471 31.345 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.798 25.857 31.745 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.054 26.184 31.879 1.00 0.00 H new HETATM 0 HB DVA A 2 18.661 27.932 33.690 1.00 0.00 H new HETATM 0 HA DVA A 2 20.715 27.616 34.915 1.00 0.00 H new ATOM 32 N ASP A 3 21.083 29.444 32.210 1.00 0.00 N ATOM 33 CA ASP A 3 21.254 30.739 31.569 1.00 0.00 C ATOM 34 C ASP A 3 19.938 31.486 31.439 1.00 0.00 C ATOM 35 O ASP A 3 18.993 30.975 30.846 1.00 0.00 O ATOM 36 CB ASP A 3 21.920 30.479 30.224 1.00 0.00 C ATOM 37 CG ASP A 3 22.499 31.725 29.569 1.00 0.00 C ATOM 38 OD1 ASP A 3 22.252 32.060 28.388 1.00 0.00 O ATOM 39 OD2 ASP A 3 23.450 32.255 30.201 1.00 0.00 O ATOM 0 H ASP A 3 21.425 28.702 31.599 1.00 0.00 H new ATOM 0 HA ASP A 3 21.882 31.392 32.175 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.718 29.749 30.360 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.190 30.032 29.549 1.00 0.00 H new ATOM 44 N PRO A 4 19.910 32.760 31.845 1.00 0.00 N ATOM 45 CA PRO A 4 18.693 33.521 32.063 1.00 0.00 C ATOM 46 C PRO A 4 17.739 33.531 30.873 1.00 0.00 C ATOM 47 O PRO A 4 18.181 34.065 29.862 1.00 0.00 O ATOM 48 CB PRO A 4 19.106 34.944 32.429 1.00 0.00 C ATOM 49 CG PRO A 4 20.459 34.686 33.088 1.00 0.00 C ATOM 50 CD PRO A 4 21.040 33.590 32.204 1.00 0.00 C ATOM 0 HA PRO A 4 18.132 33.040 32.864 1.00 0.00 H new ATOM 0 HB2 PRO A 4 19.188 35.589 31.554 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.398 35.418 33.109 1.00 0.00 H new ATOM 0 HG2 PRO A 4 21.085 35.578 33.096 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.353 34.362 34.123 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.519 34.009 31.319 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.799 33.015 32.735 1.00 0.00 H new HETATM 58 N DGL A 5 16.474 33.158 31.059 1.00 0.00 N HETATM 59 CA DGL A 5 15.389 33.417 30.130 1.00 0.00 C HETATM 60 C DGL A 5 15.378 32.539 28.888 1.00 0.00 C HETATM 61 O DGL A 5 14.448 32.534 28.085 1.00 0.00 O HETATM 62 CB DGL A 5 14.097 33.257 30.929 1.00 0.00 C HETATM 63 CG DGL A 5 12.826 33.949 30.432 1.00 0.00 C HETATM 64 CD DGL A 5 11.703 33.896 31.455 1.00 0.00 C HETATM 65 OE1 DGL A 5 11.728 34.548 32.519 1.00 0.00 O HETATM 66 OE2 DGL A 5 10.772 33.115 31.125 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.050 34.989 30.195 1.00 0.00 H new HETATM 0 HG2 DGL A 5 12.495 33.476 29.508 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.089 33.105 31.828 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.884 32.190 31.000 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.290 33.612 31.941 1.00 0.00 H new HETATM 0 HA DGL A 5 15.512 34.422 29.725 1.00 0.00 H new HETATM 73 N DHI A 6 16.394 31.675 28.770 1.00 0.00 N HETATM 74 CA DHI A 6 16.699 30.759 27.685 1.00 0.00 C HETATM 75 C DHI A 6 18.119 30.759 27.145 1.00 0.00 C HETATM 76 O DHI A 6 18.919 29.895 27.495 1.00 0.00 O HETATM 77 CB DHI A 6 16.239 29.364 28.108 1.00 0.00 C HETATM 78 CG DHI A 6 14.822 29.280 28.593 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.723 29.188 27.744 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.399 29.426 29.887 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.637 29.405 28.519 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.016 29.488 29.802 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.383 29.583 30.596 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.613 29.498 28.157 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.013 29.481 30.786 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.735 28.996 26.742 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.357 28.687 27.262 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.899 29.005 28.898 1.00 0.00 H new HETATM 0 HA DHI A 6 16.149 31.125 26.818 1.00 0.00 H new HETATM 91 N DPR A 7 18.482 31.806 26.396 1.00 0.00 N HETATM 92 CA DPR A 7 19.768 32.081 25.784 1.00 0.00 C HETATM 93 CB DPR A 7 19.437 32.995 24.608 1.00 0.00 C HETATM 94 CG DPR A 7 18.242 33.809 25.104 1.00 0.00 C HETATM 95 CD DPR A 7 17.549 32.868 26.086 1.00 0.00 C HETATM 96 C DPR A 7 20.455 30.806 25.341 1.00 0.00 C HETATM 97 O DPR A 7 19.997 30.114 24.439 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.559 34.732 25.589 1.00 0.00 H new HETATM 0 HG2 DPR A 7 17.581 34.091 24.284 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.636 32.462 25.650 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.260 33.402 26.991 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.279 33.637 24.351 1.00 0.00 H new HETATM 0 HB2 DPR A 7 19.188 32.423 23.714 1.00 0.00 H new HETATM 0 HA DPR A 7 20.469 32.547 26.476 1.00 0.00 H new ATOM 105 N ASN A 8 21.536 30.444 26.045 1.00 0.00 N ATOM 106 CA ASN A 8 22.527 29.459 25.666 1.00 0.00 C ATOM 107 C ASN A 8 22.245 28.063 26.205 1.00 0.00 C ATOM 108 O ASN A 8 22.983 27.100 25.971 1.00 0.00 O ATOM 109 CB ASN A 8 23.836 29.932 26.285 1.00 0.00 C ATOM 110 CG ASN A 8 24.382 31.222 25.683 1.00 0.00 C ATOM 111 OD1 ASN A 8 25.059 31.210 24.661 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.025 32.373 26.263 1.00 0.00 N ATOM 0 H ASN A 8 21.744 30.865 26.950 1.00 0.00 H new ATOM 0 HA ASN A 8 22.538 29.380 24.579 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.687 30.078 27.355 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.583 29.147 26.172 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.316 33.261 25.855 1.00 0.00 H new ATOM 0 HD22 ASN A 8 23.461 32.362 27.113 1.00 0.00 H new HETATM 119 N DAL A 9 21.210 27.810 26.998 1.00 0.00 N HETATM 120 CA DAL A 9 20.896 26.516 27.576 1.00 0.00 C HETATM 121 CB DAL A 9 19.461 26.524 28.101 1.00 0.00 C HETATM 122 C DAL A 9 21.827 26.279 28.755 1.00 0.00 C HETATM 123 O DAL A 9 21.852 27.119 29.653 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.357 27.296 28.863 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.774 26.730 27.280 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.227 25.552 28.535 1.00 0.00 H new HETATM 0 HA DAL A 9 21.012 25.739 26.820 1.00 0.00 H new HETATM 0 H DAL A 9 20.508 28.550 26.992 1.00 0.00 H new HETATM 129 N DPR A 10 22.540 25.159 28.866 1.00 0.00 N HETATM 130 CA DPR A 10 23.593 24.993 29.837 1.00 0.00 C HETATM 131 CB DPR A 10 24.490 23.862 29.342 1.00 0.00 C HETATM 132 CG DPR A 10 23.481 23.042 28.556 1.00 0.00 C HETATM 133 CD DPR A 10 22.536 24.061 27.921 1.00 0.00 C HETATM 134 C DPR A 10 23.187 24.848 31.297 1.00 0.00 C HETATM 135 O DPR A 10 22.182 24.212 31.587 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.974 22.436 27.796 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.939 22.356 29.208 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.535 23.651 27.786 1.00 0.00 H new HETATM 0 HD2 DPR A 10 22.887 24.376 26.938 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.308 24.223 28.719 1.00 0.00 H new HETATM 0 HB2 DPR A 10 24.937 23.298 30.160 1.00 0.00 H new HETATM 0 HA DPR A 10 24.130 25.940 29.888 1.00 0.00 H new TER 143 DPR A 10