USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=0 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 HE2 : A 5 DGL OE2 : A 5 DGL CD :(short bond) 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= -0.0141 (180deg=-0.0141) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.839 25.365 32.065 1.00 0.00 N ATOM 2 CA GLU A 1 23.619 25.695 33.459 1.00 0.00 C ATOM 3 C GLU A 1 22.775 26.955 33.635 1.00 0.00 C ATOM 4 O GLU A 1 22.850 27.812 34.511 1.00 0.00 O ATOM 5 CB GLU A 1 24.946 25.831 34.209 1.00 0.00 C ATOM 6 CG GLU A 1 24.713 25.709 35.715 1.00 0.00 C ATOM 7 CD GLU A 1 25.992 26.210 36.386 1.00 0.00 C ATOM 8 OE1 GLU A 1 26.991 25.468 36.417 1.00 0.00 O ATOM 9 OE2 GLU A 1 25.952 27.350 36.894 1.00 0.00 O ATOM 0 H3 GLU A 1 24.417 24.503 31.999 1.00 0.00 H new ATOM 0 HA GLU A 1 23.056 24.866 33.889 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.641 25.060 33.877 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.405 26.793 33.981 1.00 0.00 H new ATOM 0 HG2 GLU A 1 23.853 26.302 36.025 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.506 24.676 35.994 1.00 0.00 H new HETATM 16 N DVA A 2 21.784 27.134 32.760 1.00 0.00 N HETATM 17 CA DVA A 2 20.527 27.789 33.065 1.00 0.00 C HETATM 18 CB DVA A 2 19.376 27.160 32.284 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.242 25.693 32.691 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.106 27.922 32.633 1.00 0.00 C HETATM 21 C DVA A 2 20.574 29.289 32.802 1.00 0.00 C HETATM 22 O DVA A 2 20.338 30.056 33.727 1.00 0.00 O HETATM 0 HG23 DVA A 2 17.920 27.848 33.705 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.223 28.970 32.356 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.264 27.494 32.089 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.170 25.167 32.466 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.039 25.629 33.760 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.422 25.235 32.138 1.00 0.00 H new HETATM 0 HB DVA A 2 19.555 27.210 31.210 1.00 0.00 H new HETATM 0 HA DVA A 2 20.355 27.645 34.132 1.00 0.00 H new HETATM 0 H DVA A 2 21.808 26.360 32.097 1.00 0.00 H new ATOM 32 N ASP A 3 20.991 29.704 31.603 1.00 0.00 N ATOM 33 CA ASP A 3 21.075 31.128 31.347 1.00 0.00 C ATOM 34 C ASP A 3 19.722 31.822 31.461 1.00 0.00 C ATOM 35 O ASP A 3 18.731 31.192 31.105 1.00 0.00 O ATOM 36 CB ASP A 3 21.644 31.364 29.950 1.00 0.00 C ATOM 37 CG ASP A 3 22.799 30.428 29.616 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.495 29.960 30.543 1.00 0.00 O ATOM 39 OD2 ASP A 3 23.032 30.197 28.411 1.00 0.00 O ATOM 0 H ASP A 3 21.263 29.098 30.829 1.00 0.00 H new ATOM 0 HA ASP A 3 21.730 31.555 32.106 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.852 31.233 29.213 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.985 32.396 29.871 1.00 0.00 H new ATOM 44 N PRO A 4 19.679 33.098 31.850 1.00 0.00 N ATOM 45 CA PRO A 4 18.450 33.849 32.027 1.00 0.00 C ATOM 46 C PRO A 4 17.436 33.810 30.891 1.00 0.00 C ATOM 47 O PRO A 4 17.711 34.207 29.764 1.00 0.00 O ATOM 48 CB PRO A 4 18.840 35.273 32.416 1.00 0.00 C ATOM 49 CG PRO A 4 20.290 35.199 32.867 1.00 0.00 C ATOM 50 CD PRO A 4 20.814 33.903 32.252 1.00 0.00 C ATOM 0 HA PRO A 4 17.888 33.348 32.815 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.728 35.953 31.572 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.201 35.649 33.215 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.859 36.062 32.520 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.368 35.183 33.954 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.449 34.120 31.393 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.427 33.362 32.973 1.00 0.00 H new HETATM 58 N DGL A 5 16.223 33.360 31.194 1.00 0.00 N HETATM 59 CA DGL A 5 15.172 33.126 30.226 1.00 0.00 C HETATM 60 C DGL A 5 15.589 32.260 29.052 1.00 0.00 C HETATM 61 O DGL A 5 14.954 32.275 28.006 1.00 0.00 O HETATM 62 CB DGL A 5 13.978 32.491 30.928 1.00 0.00 C HETATM 63 CG DGL A 5 13.221 33.455 31.841 1.00 0.00 C HETATM 64 CD DGL A 5 12.515 34.571 31.093 1.00 0.00 C HETATM 65 OE1 DGL A 5 13.222 35.555 30.780 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.294 34.483 30.860 1.00 0.00 O HETATM 0 HG3 DGL A 5 12.486 32.894 32.418 1.00 0.00 H new HETATM 0 HG2 DGL A 5 13.920 33.892 32.554 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.291 32.100 30.177 1.00 0.00 H new HETATM 0 HB2 DGL A 5 14.323 31.641 31.517 1.00 0.00 H new HETATM 0 HA DGL A 5 14.916 34.099 29.807 1.00 0.00 H new HETATM 73 N DHI A 6 16.656 31.464 29.198 1.00 0.00 N HETATM 74 CA DHI A 6 17.173 30.520 28.232 1.00 0.00 C HETATM 75 C DHI A 6 18.536 30.764 27.598 1.00 0.00 C HETATM 76 O DHI A 6 19.342 29.843 27.768 1.00 0.00 O HETATM 77 CB DHI A 6 16.944 29.101 28.720 1.00 0.00 C HETATM 78 CG DHI A 6 15.511 28.752 29.020 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.448 28.773 28.120 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.924 28.609 30.244 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.314 28.495 28.793 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.587 28.324 30.095 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.935 28.040 30.826 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.323 28.420 28.346 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.439 28.706 31.199 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.516 28.966 27.121 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.320 28.409 27.966 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.536 28.943 29.621 1.00 0.00 H new HETATM 0 HA DHI A 6 16.573 30.709 27.342 1.00 0.00 H new HETATM 91 N DPR A 7 18.848 31.865 26.910 1.00 0.00 N HETATM 92 CA DPR A 7 20.167 32.197 26.400 1.00 0.00 C HETATM 93 CB DPR A 7 20.047 33.499 25.603 1.00 0.00 C HETATM 94 CG DPR A 7 18.561 33.504 25.234 1.00 0.00 C HETATM 95 CD DPR A 7 17.954 32.931 26.517 1.00 0.00 C HETATM 96 C DPR A 7 20.723 31.105 25.497 1.00 0.00 C HETATM 97 O DPR A 7 20.356 30.893 24.347 1.00 0.00 O HETATM 0 HG3 DPR A 7 18.192 34.505 25.012 1.00 0.00 H new HETATM 0 HG2 DPR A 7 18.348 32.885 24.362 1.00 0.00 H new HETATM 0 HD3 DPR A 7 16.945 32.556 26.343 1.00 0.00 H new HETATM 0 HD2 DPR A 7 17.882 33.692 27.294 1.00 0.00 H new HETATM 0 HB3 DPR A 7 20.324 34.370 26.198 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.687 33.499 24.721 1.00 0.00 H new HETATM 0 HA DPR A 7 20.852 32.303 27.241 1.00 0.00 H new ATOM 105 N ASN A 8 21.662 30.317 26.026 1.00 0.00 N ATOM 106 CA ASN A 8 22.414 29.226 25.429 1.00 0.00 C ATOM 107 C ASN A 8 22.221 27.884 26.109 1.00 0.00 C ATOM 108 O ASN A 8 22.830 26.914 25.666 1.00 0.00 O ATOM 109 CB ASN A 8 23.847 29.686 25.207 1.00 0.00 C ATOM 110 CG ASN A 8 24.020 30.958 24.392 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.833 32.023 24.967 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.384 30.894 23.113 1.00 0.00 N ATOM 0 H ASN A 8 21.941 30.450 26.998 1.00 0.00 H new ATOM 0 HA ASN A 8 22.004 28.994 24.446 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.315 29.835 26.180 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.393 28.883 24.711 1.00 0.00 H new ATOM 0 HD21 ASN A 8 24.517 31.752 22.577 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.530 29.987 22.669 1.00 0.00 H new HETATM 119 N DAL A 9 21.451 27.819 27.193 1.00 0.00 N HETATM 120 CA DAL A 9 21.015 26.550 27.740 1.00 0.00 C HETATM 121 CB DAL A 9 19.590 26.701 28.271 1.00 0.00 C HETATM 122 C DAL A 9 21.954 26.061 28.836 1.00 0.00 C HETATM 123 O DAL A 9 22.554 26.934 29.455 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.571 27.463 29.050 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.928 26.997 27.457 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.253 25.750 28.685 1.00 0.00 H new HETATM 0 HA DAL A 9 21.033 25.800 26.949 1.00 0.00 H new HETATM 0 H DAL A 9 20.825 28.624 27.210 1.00 0.00 H new HETATM 129 N DPR A 10 22.274 24.775 29.000 1.00 0.00 N HETATM 130 CA DPR A 10 23.388 24.360 29.825 1.00 0.00 C HETATM 131 CB DPR A 10 23.727 22.947 29.362 1.00 0.00 C HETATM 132 CG DPR A 10 23.004 22.752 28.028 1.00 0.00 C HETATM 133 CD DPR A 10 21.790 23.641 28.249 1.00 0.00 C HETATM 134 C DPR A 10 23.060 24.617 31.281 1.00 0.00 C HETATM 135 O DPR A 10 22.016 24.153 31.727 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.606 23.073 27.178 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.731 21.712 27.851 1.00 0.00 H new HETATM 0 HD3 DPR A 10 21.010 23.112 28.797 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.356 23.955 27.300 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.803 22.824 29.243 1.00 0.00 H new HETATM 0 HB2 DPR A 10 23.400 22.208 30.094 1.00 0.00 H new HETATM 0 HA DPR A 10 24.312 24.928 29.719 1.00 0.00 H new TER 143 DPR A 10