USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (49 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 DCY H2 : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 1 DCY H : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 DVA C :(H bumps) USER MOD NoAdj-H: A 9 DPR H : A 9 DPR N : A 8 CYS C :(H bumps) USER MOD NoAdj-H: A 10 DSG H2 : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 10 DSG H : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 13 DVA H2 : A 13 DVA N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 13 DVA H : A 13 DVA N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 14 DPR H : A 14 DPR N : A 13 DVA C :(H bumps) USER MOD Single : A 2 ASN : amide:sc= -0.205 X(o=-0.21,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 29.320 21.540 7.270 1.00 0.00 N HETATM 2 CA DCY A 1 30.590 21.050 7.770 1.00 0.00 C HETATM 3 C DCY A 1 30.800 21.300 9.260 1.00 0.00 C HETATM 4 O DCY A 1 29.840 21.400 10.020 1.00 0.00 O HETATM 5 CB DCY A 1 30.610 19.560 7.450 1.00 0.00 C HETATM 6 SG DCY A 1 31.020 18.960 5.790 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.316 19.096 8.139 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.622 19.169 7.694 1.00 0.00 H new HETATM 0 HA DCY A 1 31.409 21.588 7.293 1.00 0.00 H new ATOM 11 N ASN A 2 32.090 21.410 9.590 1.00 0.00 N ATOM 12 CA ASN A 2 32.590 21.740 10.910 1.00 0.00 C ATOM 13 C ASN A 2 32.860 23.230 11.020 1.00 0.00 C ATOM 14 O ASN A 2 33.930 23.650 11.470 1.00 0.00 O ATOM 15 CB ASN A 2 33.730 20.760 11.200 1.00 0.00 C ATOM 16 CG ASN A 2 33.100 19.380 11.130 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.660 18.870 12.160 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.130 18.690 9.990 1.00 0.00 N ATOM 0 H ASN A 2 32.837 21.264 8.911 1.00 0.00 H new ATOM 0 HA ASN A 2 31.871 21.599 11.717 1.00 0.00 H new ATOM 0 HB2 ASN A 2 34.533 20.863 10.470 1.00 0.00 H new ATOM 0 HB3 ASN A 2 34.166 20.944 12.182 1.00 0.00 H new ATOM 0 HD21 ASN A 2 32.786 17.730 9.966 1.00 0.00 H new ATOM 0 HD22 ASN A 2 33.497 19.122 9.142 1.00 0.00 H new HETATM 25 N DVA A 3 31.930 24.070 10.560 1.00 0.00 N HETATM 26 CA DVA A 3 31.960 25.510 10.690 1.00 0.00 C HETATM 27 CB DVA A 3 30.600 26.200 10.690 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.660 25.740 9.580 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.880 25.880 12.000 1.00 0.00 C HETATM 30 C DVA A 3 32.840 26.160 9.630 1.00 0.00 C HETATM 31 O DVA A 3 32.960 25.590 8.550 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.745 24.802 12.087 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.475 26.240 12.839 1.00 0.00 H new HETATM 0 HG21 DVA A 3 28.906 26.369 12.009 1.00 0.00 H new HETATM 0 HG13 DVA A 3 30.117 25.939 8.611 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.474 24.671 9.681 1.00 0.00 H new HETATM 0 HG11 DVA A 3 28.717 26.281 9.654 1.00 0.00 H new HETATM 0 HB DVA A 3 30.815 27.259 10.548 1.00 0.00 H new HETATM 0 HA DVA A 3 32.383 25.657 11.684 1.00 0.00 H new HETATM 0 H DVA A 3 31.037 23.584 10.476 1.00 0.00 H new HETATM 41 N DPR A 4 33.540 27.270 9.880 1.00 0.00 N HETATM 42 CA DPR A 4 34.500 27.770 8.930 1.00 0.00 C HETATM 43 CB DPR A 4 35.250 28.890 9.650 1.00 0.00 C HETATM 44 CG DPR A 4 34.190 29.400 10.620 1.00 0.00 C HETATM 45 CD DPR A 4 33.370 28.170 11.010 1.00 0.00 C HETATM 46 C DPR A 4 33.780 28.390 7.740 1.00 0.00 C HETATM 47 O DPR A 4 32.680 28.900 7.890 1.00 0.00 O HETATM 0 HG3 DPR A 4 34.648 29.861 11.495 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.562 30.158 10.152 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.321 28.421 11.167 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.733 27.724 11.936 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.136 28.522 10.168 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.583 29.667 8.962 1.00 0.00 H new HETATM 0 HA DPR A 4 35.153 26.971 8.578 1.00 0.00 H new ATOM 55 N ASP A 5 34.450 28.300 6.580 1.00 0.00 N ATOM 56 CA ASP A 5 34.390 29.080 5.360 1.00 0.00 C ATOM 57 C ASP A 5 34.770 28.240 4.150 1.00 0.00 C ATOM 58 O ASP A 5 35.470 28.690 3.250 1.00 0.00 O ATOM 59 CB ASP A 5 35.210 30.370 5.480 1.00 0.00 C ATOM 60 CG ASP A 5 36.590 30.210 6.100 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.960 31.130 6.860 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.320 29.220 5.870 1.00 0.00 O ATOM 0 H ASP A 5 35.147 27.563 6.477 1.00 0.00 H new ATOM 0 HA ASP A 5 33.357 29.391 5.204 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.325 30.801 4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.644 31.087 6.075 1.00 0.00 H new ATOM 67 N VAL A 6 34.250 27.010 4.070 1.00 0.00 N ATOM 68 CA VAL A 6 34.560 26.150 2.940 1.00 0.00 C ATOM 69 C VAL A 6 33.420 25.280 2.450 1.00 0.00 C ATOM 70 O VAL A 6 32.310 25.370 2.980 1.00 0.00 O ATOM 71 CB VAL A 6 35.670 25.170 3.320 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.980 25.890 3.570 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.250 24.200 4.420 1.00 0.00 C ATOM 0 H VAL A 6 33.625 26.600 4.764 1.00 0.00 H new ATOM 0 HA VAL A 6 34.829 26.851 2.150 1.00 0.00 H new ATOM 0 HB VAL A 6 35.854 24.524 2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.748 25.165 3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.281 26.421 2.667 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.854 26.603 4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.078 23.528 4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 6 34.979 24.760 5.315 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.392 23.617 4.083 1.00 0.00 H new ATOM 83 N TYR A 7 33.700 24.470 1.420 1.00 0.00 N ATOM 84 CA TYR A 7 32.750 23.540 0.870 1.00 0.00 C ATOM 85 C TYR A 7 32.490 22.350 1.790 1.00 0.00 C ATOM 86 O TYR A 7 33.410 21.900 2.480 1.00 0.00 O ATOM 87 CB TYR A 7 33.180 22.890 -0.450 1.00 0.00 C ATOM 88 CG TYR A 7 33.350 23.770 -1.660 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.300 23.910 -2.580 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.600 24.360 -1.880 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.530 24.520 -3.820 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.730 25.120 -3.040 1.00 0.00 C ATOM 93 CZ TYR A 7 33.720 25.240 -4.020 1.00 0.00 C ATOM 94 OH TYR A 7 33.890 26.000 -5.140 1.00 0.00 O ATOM 0 H TYR A 7 34.606 24.455 0.952 1.00 0.00 H new ATOM 0 HA TYR A 7 31.874 24.173 0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.127 22.379 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.445 22.124 -0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.313 23.547 -2.332 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.419 24.233 -1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.801 24.438 -4.613 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.658 25.649 -3.200 1.00 0.00 H new ATOM 0 HH TYR A 7 34.771 26.429 -5.114 1.00 0.00 H new ATOM 104 N CYS A 8 31.270 21.840 1.700 1.00 0.00 N ATOM 105 CA CYS A 8 30.740 20.660 2.360 1.00 0.00 C ATOM 106 C CYS A 8 29.560 20.120 1.570 1.00 0.00 C ATOM 107 O CYS A 8 28.660 20.860 1.190 1.00 0.00 O ATOM 108 CB CYS A 8 30.220 21.010 3.750 1.00 0.00 C ATOM 109 SG CYS A 8 29.500 19.560 4.570 1.00 0.00 S ATOM 0 H CYS A 8 30.565 22.282 1.110 1.00 0.00 H new ATOM 0 HA CYS A 8 31.544 19.927 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.035 21.406 4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.469 21.796 3.672 1.00 0.00 H new HETATM 114 N DPR A 9 29.510 18.840 1.200 1.00 0.00 N HETATM 115 CA DPR A 9 28.530 18.250 0.320 1.00 0.00 C HETATM 116 CB DPR A 9 29.100 16.890 -0.110 1.00 0.00 C HETATM 117 CG DPR A 9 29.740 16.430 1.190 1.00 0.00 C HETATM 118 CD DPR A 9 30.260 17.740 1.780 1.00 0.00 C HETATM 119 C DPR A 9 28.210 19.000 -0.960 1.00 0.00 C HETATM 120 O DPR A 9 27.090 19.030 -1.480 1.00 0.00 O HETATM 0 HG3 DPR A 9 29.019 15.945 1.849 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.544 15.715 1.016 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.323 17.854 1.569 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.149 17.737 2.864 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.324 16.206 -0.454 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.825 16.982 -0.919 1.00 0.00 H new HETATM 0 HA DPR A 9 27.600 18.231 0.889 1.00 0.00 H new HETATM 128 N DSG A 10 29.150 19.730 -1.560 1.00 0.00 N HETATM 129 CA DSG A 10 29.150 20.310 -2.890 1.00 0.00 C HETATM 130 C DSG A 10 28.880 21.810 -3.000 1.00 0.00 C HETATM 131 O DSG A 10 29.010 22.290 -4.120 1.00 0.00 O HETATM 132 CB DSG A 10 30.450 19.800 -3.520 1.00 0.00 C HETATM 133 CG DSG A 10 31.780 20.180 -2.880 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.890 19.970 -1.670 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.740 20.780 -3.580 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.622 21.025 -3.130 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.594 20.995 -4.566 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.397 18.712 -3.548 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.472 20.145 -4.554 1.00 0.00 H new HETATM 0 HA DSG A 10 28.275 19.986 -3.454 1.00 0.00 H new ATOM 142 N LYS A 11 28.640 22.510 -1.890 1.00 0.00 N ATOM 143 CA LYS A 11 28.700 23.950 -1.810 1.00 0.00 C ATOM 144 C LYS A 11 29.350 24.510 -0.550 1.00 0.00 C ATOM 145 O LYS A 11 29.470 23.780 0.430 1.00 0.00 O ATOM 146 CB LYS A 11 27.330 24.530 -2.140 1.00 0.00 C ATOM 147 CG LYS A 11 26.310 24.300 -1.030 1.00 0.00 C ATOM 148 CD LYS A 11 24.930 24.930 -1.220 1.00 0.00 C ATOM 149 CE LYS A 11 25.080 26.400 -1.620 1.00 0.00 C ATOM 150 NZ LYS A 11 23.800 27.060 -1.900 1.00 0.00 N ATOM 0 H LYS A 11 28.393 22.069 -1.004 1.00 0.00 H new ATOM 0 HA LYS A 11 29.404 24.292 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 11 27.427 25.600 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.963 24.082 -3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.179 23.225 -0.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.731 24.678 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.376 24.390 -1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.355 24.852 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.590 26.937 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 11 25.715 26.466 -2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.971 28.051 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 23.321 26.571 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.199 27.027 -1.052 1.00 0.00 H new ATOM 164 N TYR A 12 29.720 25.790 -0.530 1.00 0.00 N ATOM 165 CA TYR A 12 30.190 26.500 0.650 1.00 0.00 C ATOM 166 C TYR A 12 29.100 26.560 1.720 1.00 0.00 C ATOM 167 O TYR A 12 27.920 26.740 1.450 1.00 0.00 O ATOM 168 CB TYR A 12 30.600 27.920 0.310 1.00 0.00 C ATOM 169 CG TYR A 12 32.070 28.160 0.060 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.680 27.610 -1.070 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.770 29.080 0.850 1.00 0.00 C ATOM 172 CE1 TYR A 12 34.040 27.880 -1.280 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.150 29.290 0.760 1.00 0.00 C ATOM 174 CZ TYR A 12 34.750 28.700 -0.380 1.00 0.00 C ATOM 175 OH TYR A 12 36.070 28.940 -0.620 1.00 0.00 O ATOM 0 H TYR A 12 29.699 26.377 -1.364 1.00 0.00 H new ATOM 0 HA TYR A 12 31.053 25.951 1.027 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.049 28.230 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.283 28.570 1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 12 32.121 26.996 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.213 29.661 1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.546 27.458 -2.136 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.708 29.852 1.494 1.00 0.00 H new ATOM 0 HH TYR A 12 36.430 29.522 0.082 1.00 0.00 H new HETATM 185 N DVA A 13 29.600 26.400 2.950 1.00 0.00 N HETATM 186 CA DVA A 13 28.830 26.320 4.170 1.00 0.00 C HETATM 187 CB DVA A 13 29.260 27.380 5.190 1.00 0.00 C HETATM 188 CG1 DVA A 13 30.680 27.280 5.730 1.00 0.00 C HETATM 189 CG2 DVA A 13 28.900 28.730 4.580 1.00 0.00 C HETATM 190 C DVA A 13 28.770 24.920 4.760 1.00 0.00 C HETATM 191 O DVA A 13 29.530 24.090 4.280 1.00 0.00 O HETATM 0 HG23 DVA A 13 29.431 28.856 3.637 1.00 0.00 H new HETATM 0 HG22 DVA A 13 27.826 28.773 4.400 1.00 0.00 H new HETATM 0 HG21 DVA A 13 29.185 29.527 5.267 1.00 0.00 H new HETATM 0 HG13 DVA A 13 30.812 26.321 6.230 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.389 27.361 4.906 1.00 0.00 H new HETATM 0 HG11 DVA A 13 30.857 28.087 6.441 1.00 0.00 H new HETATM 0 HB DVA A 13 28.716 27.212 6.120 1.00 0.00 H new HETATM 0 HA DVA A 13 27.802 26.551 3.892 1.00 0.00 H new HETATM 201 N DPR A 14 27.880 24.610 5.700 1.00 0.00 N HETATM 202 CA DPR A 14 27.880 23.290 6.320 1.00 0.00 C HETATM 203 CB DPR A 14 26.790 23.300 7.390 1.00 0.00 C HETATM 204 CG DPR A 14 25.880 24.420 6.910 1.00 0.00 C HETATM 205 CD DPR A 14 26.800 25.430 6.230 1.00 0.00 C HETATM 206 C DPR A 14 29.210 22.820 6.890 1.00 0.00 C HETATM 207 O DPR A 14 30.050 23.640 7.240 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.128 24.044 6.216 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.345 24.875 7.743 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.171 26.173 6.936 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.283 25.973 5.438 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.266 22.346 7.447 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.195 23.501 8.382 1.00 0.00 H new HETATM 0 HA DPR A 14 27.686 22.561 5.534 1.00 0.00 H new TER 215 DPR A 14