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 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 DGL OE2 : rot 171:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.210 25.870 32.270 1.00 0.00 N ATOM 2 CA GLU A 1 23.900 25.390 33.600 1.00 0.00 C ATOM 3 C GLU A 1 22.540 25.920 34.050 1.00 0.00 C ATOM 4 O GLU A 1 22.170 25.600 35.180 1.00 0.00 O ATOM 5 CB GLU A 1 25.050 25.580 34.590 1.00 0.00 C ATOM 6 CG GLU A 1 24.970 24.850 35.930 1.00 0.00 C ATOM 7 CD GLU A 1 26.170 25.240 36.780 1.00 0.00 C ATOM 8 OE1 GLU A 1 25.990 25.950 37.800 1.00 0.00 O ATOM 9 OE2 GLU A 1 27.370 25.050 36.510 1.00 0.00 O ATOM 0 H3 GLU A 1 25.137 25.503 31.976 1.00 0.00 H new ATOM 0 HA GLU A 1 23.798 24.305 33.569 1.00 0.00 H new ATOM 0 HB2 GLU A 1 25.971 25.271 34.096 1.00 0.00 H new ATOM 0 HB3 GLU A 1 25.141 26.647 34.796 1.00 0.00 H new ATOM 0 HG2 GLU A 1 24.044 25.108 36.445 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.956 23.772 35.771 1.00 0.00 H new HETATM 16 N DVA A 2 21.850 26.680 33.210 1.00 0.00 N HETATM 17 CA DVA A 2 20.540 27.220 33.550 1.00 0.00 C HETATM 18 CB DVA A 2 19.480 26.510 32.720 1.00 0.00 C HETATM 19 CG1 DVA A 2 19.650 25.000 32.780 1.00 0.00 C HETATM 20 CG2 DVA A 2 18.100 26.880 33.260 1.00 0.00 C HETATM 21 C DVA A 2 20.440 28.700 33.210 1.00 0.00 C HETATM 22 O DVA A 2 20.120 29.450 34.130 1.00 0.00 O HETATM 0 HG23 DVA A 2 18.022 26.569 34.302 1.00 0.00 H new HETATM 0 HG22 DVA A 2 17.960 27.959 33.192 1.00 0.00 H new HETATM 0 HG21 DVA A 2 17.332 26.377 32.672 1.00 0.00 H new HETATM 0 HG13 DVA A 2 20.632 24.729 32.393 1.00 0.00 H new HETATM 0 HG12 DVA A 2 19.562 24.665 33.813 1.00 0.00 H new HETATM 0 HG11 DVA A 2 18.878 24.523 32.177 1.00 0.00 H new HETATM 0 HB DVA A 2 19.585 26.825 31.682 1.00 0.00 H new HETATM 0 HA DVA A 2 20.394 27.075 34.620 1.00 0.00 H new ATOM 32 N ASP A 3 20.730 29.080 31.960 1.00 0.00 N ATOM 33 CA ASP A 3 20.710 30.430 31.430 1.00 0.00 C ATOM 34 C ASP A 3 19.400 31.190 31.580 1.00 0.00 C ATOM 35 O ASP A 3 18.470 30.820 30.870 1.00 0.00 O ATOM 36 CB ASP A 3 21.150 30.480 29.970 1.00 0.00 C ATOM 37 CG ASP A 3 22.490 29.890 29.550 1.00 0.00 C ATOM 38 OD1 ASP A 3 23.390 29.660 30.390 1.00 0.00 O ATOM 39 OD2 ASP A 3 22.630 29.770 28.320 1.00 0.00 O ATOM 0 H ASP A 3 21.002 28.399 31.251 1.00 0.00 H new ATOM 0 HA ASP A 3 21.431 30.944 32.066 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.379 29.980 29.384 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.150 31.528 29.669 1.00 0.00 H new ATOM 44 N PRO A 4 19.290 32.210 32.430 1.00 0.00 N ATOM 45 CA PRO A 4 18.150 33.100 32.550 1.00 0.00 C ATOM 46 C PRO A 4 17.650 33.600 31.200 1.00 0.00 C ATOM 47 O PRO A 4 18.410 34.140 30.390 1.00 0.00 O ATOM 48 CB PRO A 4 18.510 34.350 33.340 1.00 0.00 C ATOM 49 CG PRO A 4 19.580 33.770 34.250 1.00 0.00 C ATOM 50 CD PRO A 4 20.270 32.770 33.330 1.00 0.00 C ATOM 0 HA PRO A 4 17.382 32.507 33.047 1.00 0.00 H new ATOM 0 HB2 PRO A 4 18.888 35.152 32.706 1.00 0.00 H new ATOM 0 HB3 PRO A 4 17.663 34.754 33.894 1.00 0.00 H new ATOM 0 HG2 PRO A 4 20.268 34.535 34.610 1.00 0.00 H new ATOM 0 HG3 PRO A 4 19.151 33.288 35.128 1.00 0.00 H new ATOM 0 HD2 PRO A 4 21.063 33.261 32.766 1.00 0.00 H new ATOM 0 HD3 PRO A 4 20.739 31.980 33.916 1.00 0.00 H new HETATM 58 N DGL A 5 16.340 33.550 30.960 1.00 0.00 N HETATM 59 CA DGL A 5 15.710 34.120 29.790 1.00 0.00 C HETATM 60 C DGL A 5 15.970 33.390 28.480 1.00 0.00 C HETATM 61 O DGL A 5 15.490 33.950 27.490 1.00 0.00 O HETATM 62 CB DGL A 5 14.250 34.530 29.920 1.00 0.00 C HETATM 63 CG DGL A 5 13.820 35.420 31.080 1.00 0.00 C HETATM 64 CD DGL A 5 12.430 35.970 30.790 1.00 0.00 C HETATM 65 OE1 DGL A 5 12.320 37.090 30.260 1.00 0.00 O HETATM 66 OE2 DGL A 5 11.420 35.370 31.230 1.00 0.00 O HETATM 0 HG3 DGL A 5 13.814 34.851 32.010 1.00 0.00 H new HETATM 0 HG2 DGL A 5 14.529 36.237 31.211 1.00 0.00 H new HETATM 0 HE2 DGL A 5 10.622 35.919 31.080 1.00 0.00 H new HETATM 0 HB3 DGL A 5 13.970 35.039 28.997 1.00 0.00 H new HETATM 0 HB2 DGL A 5 13.658 33.616 29.973 1.00 0.00 H new HETATM 0 HA DGL A 5 16.259 35.060 29.737 1.00 0.00 H new HETATM 73 N DHI A 6 16.650 32.240 28.540 1.00 0.00 N HETATM 74 CA DHI A 6 16.830 31.290 27.470 1.00 0.00 C HETATM 75 C DHI A 6 18.310 31.070 27.180 1.00 0.00 C HETATM 76 O DHI A 6 18.800 29.960 27.430 1.00 0.00 O HETATM 77 CB DHI A 6 16.050 30.010 27.770 1.00 0.00 C HETATM 78 CG DHI A 6 14.580 30.310 27.870 1.00 0.00 C HETATM 79 ND1 DHI A 6 13.720 30.430 26.790 1.00 0.00 N HETATM 80 CD2 DHI A 6 13.800 30.310 29.000 1.00 0.00 C HETATM 81 CE1 DHI A 6 12.480 30.610 27.270 1.00 0.00 C HETATM 82 NE2 DHI A 6 12.490 30.520 28.610 1.00 0.00 N HETATM 0 HE2 DHI A 6 11.681 30.593 29.226 1.00 0.00 H new HETATM 0 HE1 DHI A 6 11.595 30.801 26.662 1.00 0.00 H new HETATM 0 HD2 DHI A 6 14.151 30.169 30.022 1.00 0.00 H new HETATM 0 HD1 DHI A 6 13.983 30.389 25.805 1.00 0.00 H new HETATM 0 HB3 DHI A 6 16.226 29.275 26.984 1.00 0.00 H new HETATM 0 HB2 DHI A 6 16.403 29.570 28.703 1.00 0.00 H new HETATM 0 HA DHI A 6 16.414 31.689 26.545 1.00 0.00 H new HETATM 91 N DPR A 7 19.060 32.060 26.700 1.00 0.00 N HETATM 92 CA DPR A 7 20.460 31.960 26.340 1.00 0.00 C HETATM 93 CB DPR A 7 20.970 33.330 25.910 1.00 0.00 C HETATM 94 CG DPR A 7 19.670 34.050 25.550 1.00 0.00 C HETATM 95 CD DPR A 7 18.670 33.450 26.540 1.00 0.00 C HETATM 96 C DPR A 7 20.720 30.900 25.270 1.00 0.00 C HETATM 97 O DPR A 7 20.000 30.890 24.280 1.00 0.00 O HETATM 0 HG3 DPR A 7 19.759 35.130 25.668 1.00 0.00 H new HETATM 0 HG2 DPR A 7 19.377 33.865 24.516 1.00 0.00 H new HETATM 0 HD3 DPR A 7 17.650 33.529 26.163 1.00 0.00 H new HETATM 0 HD2 DPR A 7 18.699 33.977 27.494 1.00 0.00 H new HETATM 0 HB3 DPR A 7 21.509 33.836 26.711 1.00 0.00 H new HETATM 0 HB2 DPR A 7 21.650 33.265 25.061 1.00 0.00 H new HETATM 0 HA DPR A 7 21.013 31.631 27.220 1.00 0.00 H new ATOM 105 N ASN A 8 21.430 29.850 25.680 1.00 0.00 N ATOM 106 CA ASN A 8 21.560 28.570 25.010 1.00 0.00 C ATOM 107 C ASN A 8 21.390 27.350 25.900 1.00 0.00 C ATOM 108 O ASN A 8 21.530 26.200 25.480 1.00 0.00 O ATOM 109 CB ASN A 8 22.890 28.520 24.260 1.00 0.00 C ATOM 110 CG ASN A 8 23.130 29.670 23.300 1.00 0.00 C ATOM 111 OD1 ASN A 8 23.940 30.520 23.670 1.00 0.00 O ATOM 112 ND2 ASN A 8 22.410 29.820 22.180 1.00 0.00 N ATOM 0 H ASN A 8 21.963 29.880 26.549 1.00 0.00 H new ATOM 0 HA ASN A 8 20.723 28.511 24.314 1.00 0.00 H new ATOM 0 HB2 ASN A 8 23.700 28.500 24.989 1.00 0.00 H new ATOM 0 HB3 ASN A 8 22.940 27.585 23.702 1.00 0.00 H new ATOM 0 HD21 ASN A 8 22.525 30.656 21.608 1.00 0.00 H new ATOM 0 HD22 ASN A 8 21.747 29.098 21.900 1.00 0.00 H new HETATM 119 N DAL A 9 21.020 27.530 27.170 1.00 0.00 N HETATM 120 CA DAL A 9 20.830 26.500 28.180 1.00 0.00 C HETATM 121 CB DAL A 9 19.430 26.580 28.780 1.00 0.00 C HETATM 122 C DAL A 9 21.990 26.400 29.160 1.00 0.00 C HETATM 123 O DAL A 9 21.710 26.770 30.300 1.00 0.00 O HETATM 0 HB3 DAL A 9 19.288 27.556 29.244 1.00 0.00 H new HETATM 0 HB2 DAL A 9 18.688 26.441 27.993 1.00 0.00 H new HETATM 0 HB1 DAL A 9 19.312 25.800 29.532 1.00 0.00 H new HETATM 0 HA DAL A 9 20.865 25.523 27.697 1.00 0.00 H new HETATM 129 N DPR A 10 23.180 25.860 28.920 1.00 0.00 N HETATM 130 CA DPR A 10 24.310 25.860 29.830 1.00 0.00 C HETATM 131 CB DPR A 10 25.420 25.140 29.070 1.00 0.00 C HETATM 132 CG DPR A 10 24.640 24.110 28.260 1.00 0.00 C HETATM 133 CD DPR A 10 23.450 24.970 27.810 1.00 0.00 C HETATM 134 C DPR A 10 23.930 25.200 31.150 1.00 0.00 C HETATM 135 O DPR A 10 23.480 24.050 31.140 1.00 0.00 O HETATM 0 HG3 DPR A 10 25.214 23.720 27.419 1.00 0.00 H new HETATM 0 HG2 DPR A 10 24.332 23.254 28.860 1.00 0.00 H new HETATM 0 HD3 DPR A 10 22.582 24.352 27.582 1.00 0.00 H new HETATM 0 HD2 DPR A 10 23.689 25.530 26.906 1.00 0.00 H new HETATM 0 HB3 DPR A 10 25.983 25.820 28.430 1.00 0.00 H new HETATM 0 HB2 DPR A 10 26.136 24.670 29.744 1.00 0.00 H new HETATM 0 HA DPR A 10 24.642 26.858 30.116 1.00 0.00 H new TER 143 DPR A 10