USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 hydrogens (47 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 DAL H2 : A 1 DAL N : A 11 DSN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DCY H2 : A 4 DCY N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 5 DLY H2 : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 5 DLY H : A 5 DLY N : A 4 DCY C :(H bumps) USER MOD NoAdj-H: A 8 DTY H2 : A 8 DTY N : A 7 SER C :(H bumps) USER MOD NoAdj-H: A 9 DCY H2 : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 9 DCY H : A 9 DCY N : A 8 DTY C :(H bumps) USER MOD NoAdj-H: A 11 DSN H2 : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 DSN H : A 11 DSN N : A 10 PRO C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 7 SER OG : rot 69:sc= 1.24 USER MOD Single : A 8 DTY OH : rot 180:sc= 0 USER MOD Single : A 11 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 31.130 36.710 12.730 1.00 0.00 N HETATM 2 CA DAL A 1 31.770 36.340 11.490 1.00 0.00 C HETATM 3 CB DAL A 1 31.460 34.860 11.270 1.00 0.00 C HETATM 4 C DAL A 1 33.260 36.680 11.460 1.00 0.00 C HETATM 5 O DAL A 1 33.840 36.870 10.390 1.00 0.00 O HETATM 0 HB3 DAL A 1 31.855 34.278 12.102 1.00 0.00 H new HETATM 0 HB2 DAL A 1 30.381 34.719 11.209 1.00 0.00 H new HETATM 0 HB1 DAL A 1 31.922 34.526 10.341 1.00 0.00 H new HETATM 0 HA DAL A 1 31.377 36.926 10.659 1.00 0.00 H new HETATM 0 H DAL A 1 30.602 36.015 13.258 1.00 0.00 H new ATOM 11 N GLN A 2 33.910 36.830 12.610 1.00 0.00 N ATOM 12 CA GLN A 2 35.310 37.190 12.760 1.00 0.00 C ATOM 13 C GLN A 2 36.210 36.020 12.400 1.00 0.00 C ATOM 14 O GLN A 2 35.950 34.960 12.980 1.00 0.00 O ATOM 15 CB GLN A 2 35.610 37.580 14.200 1.00 0.00 C ATOM 16 CG GLN A 2 34.930 38.800 14.810 1.00 0.00 C ATOM 17 CD GLN A 2 35.130 38.820 16.320 1.00 0.00 C ATOM 18 OE1 GLN A 2 36.090 39.410 16.820 1.00 0.00 O ATOM 19 NE2 GLN A 2 34.380 37.990 17.050 1.00 0.00 N ATOM 0 H GLN A 2 33.446 36.696 13.509 1.00 0.00 H new ATOM 0 HA GLN A 2 35.502 38.030 12.092 1.00 0.00 H new ATOM 0 HB2 GLN A 2 35.365 36.723 14.827 1.00 0.00 H new ATOM 0 HB3 GLN A 2 36.686 37.734 14.278 1.00 0.00 H new ATOM 0 HG2 GLN A 2 35.339 39.710 14.371 1.00 0.00 H new ATOM 0 HG3 GLN A 2 33.865 38.785 14.578 1.00 0.00 H new ATOM 0 HE21 GLN A 2 33.589 37.509 16.623 1.00 0.00 H new ATOM 0 HE22 GLN A 2 34.599 37.838 18.035 1.00 0.00 H new HETATM 28 N DPR A 3 37.200 36.110 11.510 1.00 0.00 N HETATM 29 CA DPR A 3 38.200 35.080 11.320 1.00 0.00 C HETATM 30 CB DPR A 3 39.390 35.630 10.540 1.00 0.00 C HETATM 31 CG DPR A 3 38.650 36.700 9.740 1.00 0.00 C HETATM 32 CD DPR A 3 37.530 37.210 10.640 1.00 0.00 C HETATM 33 C DPR A 3 37.490 33.850 10.770 1.00 0.00 C HETATM 34 O DPR A 3 36.650 33.880 9.880 1.00 0.00 O HETATM 0 HG3 DPR A 3 39.323 37.510 9.460 1.00 0.00 H new HETATM 0 HG2 DPR A 3 38.248 36.285 8.816 1.00 0.00 H new HETATM 0 HD3 DPR A 3 36.665 37.518 10.053 1.00 0.00 H new HETATM 0 HD2 DPR A 3 37.853 38.079 11.213 1.00 0.00 H new HETATM 0 HB3 DPR A 3 40.166 36.043 11.185 1.00 0.00 H new HETATM 0 HB2 DPR A 3 39.866 34.881 9.908 1.00 0.00 H new HETATM 0 HA DPR A 3 38.671 34.750 12.246 1.00 0.00 H new HETATM 42 N DCY A 4 37.850 32.680 11.310 1.00 0.00 N HETATM 43 CA DCY A 4 37.080 31.450 11.280 1.00 0.00 C HETATM 44 C DCY A 4 38.010 30.250 11.330 1.00 0.00 C HETATM 45 O DCY A 4 39.090 30.280 11.920 1.00 0.00 O HETATM 46 CB DCY A 4 36.060 31.380 12.410 1.00 0.00 C HETATM 47 SG DCY A 4 34.720 30.170 12.580 1.00 0.00 S HETATM 0 HB3 DCY A 4 36.645 31.299 13.326 1.00 0.00 H new HETATM 0 HB2 DCY A 4 35.576 32.356 12.427 1.00 0.00 H new HETATM 0 HA DCY A 4 36.522 31.436 10.344 1.00 0.00 H new HETATM 0 H DCY A 4 38.868 32.643 11.358 1.00 0.00 H new HETATM 52 N DLY A 5 37.490 29.080 10.960 1.00 0.00 N HETATM 53 CA DLY A 5 38.250 27.850 11.060 1.00 0.00 C HETATM 54 C DLY A 5 38.390 27.450 12.520 1.00 0.00 C HETATM 55 O DLY A 5 37.420 27.290 13.250 1.00 0.00 O HETATM 56 CB DLY A 5 37.530 26.790 10.230 1.00 0.00 C HETATM 57 CG DLY A 5 37.790 26.860 8.720 1.00 0.00 C HETATM 58 CD DLY A 5 37.070 25.700 8.040 1.00 0.00 C HETATM 59 CE DLY A 5 37.300 25.820 6.540 1.00 0.00 C HETATM 60 NZ DLY A 5 36.360 26.690 5.820 1.00 0.00 N HETATM 0 HZ2 DLY A 5 36.453 26.818 4.812 1.00 0.00 H new HETATM 0 HZ1 DLY A 5 35.614 27.166 6.328 1.00 0.00 H new HETATM 0 HG3 DLY A 5 37.435 27.810 8.320 1.00 0.00 H new HETATM 0 HG2 DLY A 5 38.860 26.809 8.519 1.00 0.00 H new HETATM 0 HE3 DLY A 5 38.311 26.192 6.374 1.00 0.00 H new HETATM 0 HE2 DLY A 5 37.252 24.823 6.102 1.00 0.00 H new HETATM 0 HD3 DLY A 5 37.449 24.747 8.409 1.00 0.00 H new HETATM 0 HD2 DLY A 5 36.004 25.728 8.266 1.00 0.00 H new HETATM 0 HB3 DLY A 5 37.828 25.805 10.589 1.00 0.00 H new HETATM 0 HB2 DLY A 5 36.458 26.881 10.403 1.00 0.00 H new HETATM 0 HA DLY A 5 39.261 27.972 10.671 1.00 0.00 H new ATOM 74 N ASP A 6 39.640 27.590 12.980 1.00 0.00 N ATOM 75 CA ASP A 6 39.980 27.350 14.360 1.00 0.00 C ATOM 76 C ASP A 6 39.910 28.540 15.300 1.00 0.00 C ATOM 77 O ASP A 6 39.810 28.340 16.510 1.00 0.00 O ATOM 78 CB ASP A 6 41.390 26.770 14.350 1.00 0.00 C ATOM 79 CG ASP A 6 42.410 27.750 13.790 1.00 0.00 C ATOM 80 OD1 ASP A 6 42.940 28.540 14.600 1.00 0.00 O ATOM 81 OD2 ASP A 6 42.540 27.870 12.550 1.00 0.00 O ATOM 0 H ASP A 6 40.429 27.872 12.398 1.00 0.00 H new ATOM 0 HA ASP A 6 39.223 26.679 14.766 1.00 0.00 H new ATOM 0 HB2 ASP A 6 41.674 26.493 15.365 1.00 0.00 H new ATOM 0 HB3 ASP A 6 41.401 25.857 13.755 1.00 0.00 H new ATOM 86 N SER A 7 39.970 29.790 14.830 1.00 0.00 N ATOM 87 CA SER A 7 40.050 30.990 15.630 1.00 0.00 C ATOM 88 C SER A 7 38.970 31.960 15.190 1.00 0.00 C ATOM 89 O SER A 7 39.030 32.380 14.030 1.00 0.00 O ATOM 90 CB SER A 7 41.440 31.630 15.640 1.00 0.00 C ATOM 91 OG SER A 7 42.420 30.700 16.050 1.00 0.00 O ATOM 0 H SER A 7 39.963 29.989 13.830 1.00 0.00 H new ATOM 0 HA SER A 7 39.875 30.709 16.668 1.00 0.00 H new ATOM 0 HB2 SER A 7 41.680 32.002 14.644 1.00 0.00 H new ATOM 0 HB3 SER A 7 41.445 32.489 16.311 1.00 0.00 H new ATOM 0 HG SER A 7 42.530 30.014 15.359 1.00 0.00 H new HETATM 97 N DTY A 8 38.110 32.470 16.070 1.00 0.00 N HETATM 98 CA DTY A 8 37.330 33.680 15.910 1.00 0.00 C HETATM 99 C DTY A 8 35.890 33.480 16.390 1.00 0.00 C HETATM 100 O DTY A 8 35.700 33.140 17.550 1.00 0.00 O HETATM 101 CB DTY A 8 37.970 34.830 16.680 1.00 0.00 C HETATM 102 CG DTY A 8 39.300 35.310 16.170 1.00 0.00 C HETATM 103 CD1 DTY A 8 39.340 36.050 14.980 1.00 0.00 C HETATM 104 CD2 DTY A 8 40.480 34.990 16.850 1.00 0.00 C HETATM 105 CE1 DTY A 8 40.570 36.350 14.380 1.00 0.00 C HETATM 106 CE2 DTY A 8 41.720 35.470 16.400 1.00 0.00 C HETATM 107 CZ DTY A 8 41.720 36.160 15.170 1.00 0.00 C HETATM 108 OH DTY A 8 42.950 36.670 14.870 1.00 0.00 O HETATM 0 HH DTY A 8 43.591 36.408 15.564 1.00 0.00 H new HETATM 0 HE2 DTY A 8 42.635 35.317 16.972 1.00 0.00 H new HETATM 0 HE1 DTY A 8 40.633 36.712 13.354 1.00 0.00 H new HETATM 0 HD2 DTY A 8 40.436 34.361 17.739 1.00 0.00 H new HETATM 0 HD1 DTY A 8 38.413 36.393 14.521 1.00 0.00 H new HETATM 0 HB3 DTY A 8 37.278 35.672 16.677 1.00 0.00 H new HETATM 0 HB2 DTY A 8 38.092 34.521 17.718 1.00 0.00 H new HETATM 0 HA DTY A 8 37.310 33.922 14.847 1.00 0.00 H new HETATM 0 H DTY A 8 37.678 31.633 16.461 1.00 0.00 H new HETATM 118 N DCY A 9 34.940 33.480 15.450 1.00 0.00 N HETATM 119 CA DCY A 9 33.620 32.960 15.740 1.00 0.00 C HETATM 120 C DCY A 9 32.530 34.020 15.630 1.00 0.00 C HETATM 121 O DCY A 9 32.410 34.620 14.570 1.00 0.00 O HETATM 122 CB DCY A 9 33.250 31.880 14.730 1.00 0.00 C HETATM 123 SG DCY A 9 34.370 30.460 14.560 1.00 0.00 S HETATM 0 HB3 DCY A 9 32.263 31.499 14.994 1.00 0.00 H new HETATM 0 HB2 DCY A 9 33.158 32.353 13.752 1.00 0.00 H new HETATM 0 HA DCY A 9 33.670 32.582 16.761 1.00 0.00 H new ATOM 128 N PRO A 10 31.720 34.320 16.650 1.00 0.00 N ATOM 129 CA PRO A 10 30.560 35.190 16.540 1.00 0.00 C ATOM 130 C PRO A 10 30.850 36.560 15.940 1.00 0.00 C ATOM 131 O PRO A 10 31.980 37.050 15.950 1.00 0.00 O ATOM 132 CB PRO A 10 30.040 35.470 17.940 1.00 0.00 C ATOM 133 CG PRO A 10 30.370 34.120 18.570 1.00 0.00 C ATOM 134 CD PRO A 10 31.760 33.820 18.010 1.00 0.00 C ATOM 0 HA PRO A 10 29.862 34.665 15.888 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.552 36.301 18.425 1.00 0.00 H new ATOM 0 HB3 PRO A 10 28.974 35.698 17.959 1.00 0.00 H new ATOM 0 HG2 PRO A 10 30.374 34.171 19.659 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.646 33.354 18.290 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.537 34.315 18.592 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.975 32.752 18.034 1.00 0.00 H new HETATM 142 N DSN A 11 29.870 37.060 15.190 1.00 0.00 N HETATM 143 CA DSN A 11 30.020 38.200 14.310 1.00 0.00 C HETATM 144 C DSN A 11 30.760 37.970 13.000 1.00 0.00 C HETATM 145 O DSN A 11 31.060 38.900 12.250 1.00 0.00 O HETATM 146 CB DSN A 11 28.690 38.830 13.930 1.00 0.00 C HETATM 147 OG DSN A 11 27.930 39.260 15.040 1.00 0.00 O HETATM 0 HG DSN A 11 27.090 39.656 14.728 1.00 0.00 H new HETATM 0 HB3 DSN A 11 28.875 39.682 13.275 1.00 0.00 H new HETATM 0 HB2 DSN A 11 28.106 38.109 13.358 1.00 0.00 H new HETATM 0 HA DSN A 11 30.632 38.851 14.935 1.00 0.00 H new TER 153 DSN A 11