USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, 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 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 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+ 173:sc= 0 (180deg=-0.0251) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 23.679 25.701 31.900 1.00 0.00 N ATOM 2 CA GLU A 1 23.614 25.829 33.341 1.00 0.00 C ATOM 3 C GLU A 1 22.852 27.054 33.795 1.00 0.00 C ATOM 4 O GLU A 1 23.345 27.896 34.550 1.00 0.00 O ATOM 5 CB GLU A 1 25.044 25.699 33.850 1.00 0.00 C ATOM 6 CG GLU A 1 25.250 25.779 35.354 1.00 0.00 C ATOM 7 CD GLU A 1 26.648 25.282 35.702 1.00 0.00 C ATOM 8 OE1 GLU A 1 27.557 26.024 36.105 1.00 0.00 O ATOM 9 OE2 GLU A 1 26.909 24.095 35.404 1.00 0.00 O ATOM 0 H3 GLU A 1 24.310 24.913 31.650 1.00 0.00 H new ATOM 0 HA GLU A 1 23.016 25.036 33.791 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.442 24.745 33.504 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.642 26.482 33.384 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.122 26.806 35.695 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.500 25.177 35.867 1.00 0.00 H new HETATM 16 N DVA A 2 21.583 27.262 33.429 1.00 0.00 N HETATM 17 CA DVA A 2 20.606 28.101 34.097 1.00 0.00 C HETATM 18 CB DVA A 2 19.198 27.567 33.837 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.076 26.116 34.277 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.065 28.352 34.492 1.00 0.00 C HETATM 21 C DVA A 2 20.754 29.584 33.782 1.00 0.00 C HETATM 22 O DVA A 2 20.603 30.377 34.711 1.00 0.00 O HETATM 0 HG23 DVA A 2 18.199 28.350 35.574 1.00 0.00 H new HETATM 0 HG22 DVA A 2 18.076 29.379 34.127 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.110 27.889 34.244 1.00 0.00 H new HETATM 0 HG13 DVA A 2 19.789 25.506 33.722 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.287 26.040 35.344 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.065 25.760 34.081 1.00 0.00 H new HETATM 0 HB DVA A 2 19.078 27.676 32.759 1.00 0.00 H new HETATM 0 HA DVA A 2 20.799 28.042 35.168 1.00 0.00 H new HETATM 0 H DVA A 2 21.276 26.454 32.887 1.00 0.00 H new ATOM 32 N ASP A 3 21.050 29.938 32.533 1.00 0.00 N ATOM 33 CA ASP A 3 21.180 31.310 32.067 1.00 0.00 C ATOM 34 C ASP A 3 19.806 31.891 31.771 1.00 0.00 C ATOM 35 O ASP A 3 18.974 31.259 31.124 1.00 0.00 O ATOM 36 CB ASP A 3 22.252 31.360 30.984 1.00 0.00 C ATOM 37 CG ASP A 3 23.599 30.755 31.378 1.00 0.00 C ATOM 38 OD1 ASP A 3 24.296 31.333 32.232 1.00 0.00 O ATOM 39 OD2 ASP A 3 24.010 29.662 30.928 1.00 0.00 O ATOM 0 H ASP A 3 21.211 29.252 31.796 1.00 0.00 H new ATOM 0 HA ASP A 3 21.556 31.996 32.826 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.881 30.838 30.102 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.408 32.400 30.697 1.00 0.00 H new ATOM 44 N PRO A 4 19.541 33.097 32.271 1.00 0.00 N ATOM 45 CA PRO A 4 18.184 33.517 32.562 1.00 0.00 C ATOM 46 C PRO A 4 17.325 33.626 31.307 1.00 0.00 C ATOM 47 O PRO A 4 17.746 34.116 30.262 1.00 0.00 O ATOM 48 CB PRO A 4 18.361 34.871 33.236 1.00 0.00 C ATOM 49 CG PRO A 4 19.693 35.440 32.765 1.00 0.00 C ATOM 50 CD PRO A 4 20.485 34.148 32.565 1.00 0.00 C ATOM 0 HA PRO A 4 17.658 32.795 33.187 1.00 0.00 H new ATOM 0 HB2 PRO A 4 17.542 35.541 32.973 1.00 0.00 H new ATOM 0 HB3 PRO A 4 18.350 34.765 34.321 1.00 0.00 H new ATOM 0 HG2 PRO A 4 19.597 36.015 31.844 1.00 0.00 H new ATOM 0 HG3 PRO A 4 20.149 36.097 33.505 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.200 34.260 31.750 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.058 33.908 33.461 1.00 0.00 H new HETATM 58 N DGL A 5 16.166 32.969 31.302 1.00 0.00 N HETATM 59 CA DGL A 5 15.355 33.022 30.104 1.00 0.00 C HETATM 60 C DGL A 5 15.868 32.353 28.836 1.00 0.00 C HETATM 61 O DGL A 5 15.442 32.753 27.757 1.00 0.00 O HETATM 62 CB DGL A 5 13.955 32.526 30.449 1.00 0.00 C HETATM 63 CG DGL A 5 12.851 32.920 29.475 1.00 0.00 C HETATM 64 CD DGL A 5 11.509 32.935 30.199 1.00 0.00 C HETATM 65 OE1 DGL A 5 10.935 34.036 30.390 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.027 31.878 30.646 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.059 33.903 29.053 1.00 0.00 H new HETATM 0 HG2 DGL A 5 12.819 32.217 28.643 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.982 31.438 30.517 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.691 32.901 31.438 1.00 0.00 H new HETATM 0 HA DGL A 5 15.383 34.072 29.814 1.00 0.00 H new HETATM 73 N DHI A 6 16.782 31.390 28.989 1.00 0.00 N HETATM 74 CA DHI A 6 17.341 30.588 27.916 1.00 0.00 C HETATM 75 C DHI A 6 18.820 30.706 27.567 1.00 0.00 C HETATM 76 O DHI A 6 19.606 29.777 27.736 1.00 0.00 O HETATM 77 CB DHI A 6 16.808 29.163 27.992 1.00 0.00 C HETATM 78 CG DHI A 6 15.324 29.071 28.188 1.00 0.00 C HETATM 79 ND1 DHI A 6 14.452 29.444 27.179 1.00 0.00 N HETATM 80 CD2 DHI A 6 14.642 28.790 29.339 1.00 0.00 C HETATM 81 CE1 DHI A 6 13.226 29.350 27.731 1.00 0.00 C HETATM 82 NE2 DHI A 6 13.310 28.895 28.990 1.00 0.00 N HETATM 0 HE2 DHI A 6 12.519 28.664 29.591 1.00 0.00 H new HETATM 0 HE1 DHI A 6 12.296 29.608 27.225 1.00 0.00 H new HETATM 0 HD2 DHI A 6 15.057 28.539 30.315 1.00 0.00 H new HETATM 0 HD1 DHI A 6 14.686 29.727 26.228 1.00 0.00 H new HETATM 0 HB3 DHI A 6 17.075 28.638 27.075 1.00 0.00 H new HETATM 0 HB2 DHI A 6 17.304 28.645 28.812 1.00 0.00 H new HETATM 0 HA DHI A 6 16.964 31.078 27.018 1.00 0.00 H new HETATM 91 N DPR A 7 19.235 31.850 27.002 1.00 0.00 N HETATM 92 CA DPR A 7 20.524 31.979 26.357 1.00 0.00 C HETATM 93 CB DPR A 7 20.620 33.374 25.732 1.00 0.00 C HETATM 94 CG DPR A 7 19.573 34.119 26.560 1.00 0.00 C HETATM 95 CD DPR A 7 18.500 33.095 26.954 1.00 0.00 C HETATM 96 C DPR A 7 20.700 30.876 25.335 1.00 0.00 C HETATM 97 O DPR A 7 19.741 30.530 24.637 1.00 0.00 O HETATM 0 HG3 DPR A 7 20.027 34.562 27.446 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.135 34.934 25.984 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.691 33.058 26.224 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.049 33.334 27.917 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.615 33.807 25.834 1.00 0.00 H new HETATM 0 HB2 DPR A 7 20.382 33.370 24.668 1.00 0.00 H new HETATM 0 HA DPR A 7 21.332 31.873 27.081 1.00 0.00 H new ATOM 105 N ASN A 8 21.874 30.249 25.352 1.00 0.00 N ATOM 106 CA ASN A 8 22.285 29.048 24.646 1.00 0.00 C ATOM 107 C ASN A 8 21.665 27.706 25.013 1.00 0.00 C ATOM 108 O ASN A 8 21.722 26.832 24.145 1.00 0.00 O ATOM 109 CB ASN A 8 23.805 29.037 24.817 1.00 0.00 C ATOM 110 CG ASN A 8 24.551 28.067 23.910 1.00 0.00 C ATOM 111 OD1 ASN A 8 24.996 27.012 24.366 1.00 0.00 O ATOM 112 ND2 ASN A 8 24.707 28.446 22.641 1.00 0.00 N ATOM 0 H ASN A 8 22.638 30.612 25.922 1.00 0.00 H new ATOM 0 HA ASN A 8 21.915 29.123 23.624 1.00 0.00 H new ATOM 0 HB2 ASN A 8 24.183 30.043 24.635 1.00 0.00 H new ATOM 0 HB3 ASN A 8 24.037 28.792 25.854 1.00 0.00 H new ATOM 0 HD21 ASN A 8 25.218 27.850 21.990 1.00 0.00 H new ATOM 0 HD22 ASN A 8 24.315 29.332 22.321 1.00 0.00 H new HETATM 119 N DAL A 9 21.136 27.532 26.224 1.00 0.00 N HETATM 120 CA DAL A 9 20.899 26.272 26.911 1.00 0.00 C HETATM 121 CB DAL A 9 19.461 26.144 27.387 1.00 0.00 C HETATM 122 C DAL A 9 21.765 26.113 28.148 1.00 0.00 C HETATM 123 O DAL A 9 22.132 27.114 28.759 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.233 26.956 28.078 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.788 26.196 26.531 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.329 25.188 27.894 1.00 0.00 H new HETATM 0 HA DAL A 9 21.139 25.508 26.172 1.00 0.00 H new HETATM 129 N DPR A 10 22.044 24.923 28.680 1.00 0.00 N HETATM 130 CA DPR A 10 23.012 24.774 29.748 1.00 0.00 C HETATM 131 CB DPR A 10 23.300 23.274 29.865 1.00 0.00 C HETATM 132 CG DPR A 10 22.775 22.708 28.557 1.00 0.00 C HETATM 133 CD DPR A 10 21.703 23.666 28.044 1.00 0.00 C HETATM 134 C DPR A 10 22.656 25.352 31.110 1.00 0.00 C HETATM 135 O DPR A 10 21.501 25.445 31.505 1.00 0.00 O HETATM 0 HG3 DPR A 10 23.581 22.609 27.830 1.00 0.00 H new HETATM 0 HG2 DPR A 10 22.359 21.712 28.709 1.00 0.00 H new HETATM 0 HD3 DPR A 10 20.702 23.334 28.320 1.00 0.00 H new HETATM 0 HD2 DPR A 10 21.723 23.747 26.957 1.00 0.00 H new HETATM 0 HB3 DPR A 10 24.365 23.078 29.988 1.00 0.00 H new HETATM 0 HB2 DPR A 10 22.794 22.834 30.724 1.00 0.00 H new HETATM 0 HA DPR A 10 23.876 25.375 29.464 1.00 0.00 H new TER 143 DPR A 10