#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d5b n LYS 2 N 0.00 1.60 -2.29 3.17 5.02 -1.26 -4.94 118.16 119.46 3d5b n LYS 2 Ca 0.00 0.51 -0.26 0.00 -2.02 0.00 0.00 58.31 56.54 3d5b n LYS 2 Cb 0.00 -2.64 0.10 0.00 -0.02 0.00 0.00 35.03 32.48 3d5b n LYS 2 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3d5b s ARG 3 N 5.37 1.75 0.29 1.97 1.81 -1.26 -5.00 118.95 123.87 3d5b s ARG 3 Ca 1.02 -0.57 0.01 0.00 -1.72 0.00 0.00 55.73 54.47 3d5b s ARG 3 Cb -0.73 -2.17 0.44 0.00 -0.45 0.00 0.00 34.95 32.04 3d5b s ARG 3 CO 0.49 -1.51 1.80 0.00 -0.68 0.00 0.00 175.30 175.40 3d5b h THR 4 N -0.75 1.23 -3.38 0.02 1.03 -2.10 -3.42 112.91 105.54 3d5b h THR 4 Ca -0.42 -0.94 -0.58 0.00 -0.01 0.00 0.00 66.41 64.46 3d5b h THR 4 Cb 1.28 0.94 -0.08 0.00 -1.07 0.00 0.00 68.15 69.22 3d5b h THR 4 CO 0.49 0.33 0.06 0.86 -0.01 0.00 0.00 175.52 177.25 3d5b s TRP 5 N -4.94 3.47 -0.40 0.00 -0.11 -1.26 -5.01 118.94 110.69 3d5b s TRP 5 Ca -0.09 1.03 0.02 0.00 1.22 0.00 0.00 56.10 58.28 3d5b s TRP 5 Cb 0.15 -2.75 0.15 0.00 -1.50 0.00 0.00 33.47 29.52 3d5b s TRP 5 CO 0.79 -0.02 0.28 -0.65 -4.62 0.00 0.00 176.95 172.73 3d5b s GLN 6 N 1.30 0.85 0.24 5.86 -1.52 -1.26 -5.13 119.66 119.99 3d5b s GLN 6 Ca 0.31 -1.80 -0.29 0.00 -1.95 0.00 0.00 55.36 51.63 3d5b s GLN 6 Cb -0.16 -1.54 -0.16 0.00 -0.22 0.00 0.00 33.01 30.94 3d5b s GLN 6 CO 0.13 -1.28 0.81 -2.30 -0.25 0.00 0.00 175.29 172.40 3d5b n PRO 7 N 3.41 0.74 -3.15 2.91 -0.02 -1.26 -5.00 135.00 132.62 3d5b n PRO 7 Ca 0.19 0.26 0.04 0.00 -2.02 0.00 0.00 63.50 61.98 3d5b n PRO 7 Cb 0.41 -1.48 -0.01 0.00 -0.02 0.00 0.00 33.50 32.40 3d5b n PRO 7 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 3d5b s ASN 8 N -0.70 -1.21 0.00 2.55 3.04 -1.26 -5.10 114.94 112.26 3d5b s ASN 8 Ca 0.62 0.57 0.00 0.00 0.04 0.00 0.00 52.86 54.10 3d5b s ASN 8 Cb -0.82 1.94 0.00 0.00 -1.54 0.00 0.00 41.25 40.83 3d5b s ASN 8 CO 0.58 -0.23 0.90 0.54 -3.04 0.00 0.00 177.10 175.85 3d5b n ARG 9 N 5.42 0.00 -0.34 0.43 1.74 -1.26 -0.57 116.66 122.07 3d5b n ARG 9 Ca -0.00 0.57 0.24 0.00 -0.77 0.00 0.00 57.85 57.89 3d5b n ARG 9 Cb 0.53 -1.40 0.48 0.00 -1.02 0.00 0.00 32.46 31.05 3d5b n ARG 9 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 3d5b h ARG 10 N 0.00 0.32 0.24 5.56 2.43 -1.98 0.41 114.38 121.35 3d5b h ARG 10 Ca 0.00 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.14 3d5b h ARG 10 Cb 0.00 -0.07 -0.00 0.00 -0.42 0.00 0.00 29.97 29.47 3d5b h ARG 10 CO 0.00 0.21 -0.18 -0.22 -1.51 0.00 0.00 179.97 178.27 3d5b h LYS 11 N 0.33 -0.38 -1.07 0.20 1.63 -1.90 -0.89 116.57 114.49 3d5b h LYS 11 Ca 0.73 0.03 0.28 0.00 -0.85 0.00 0.00 60.65 60.84 3d5b h LYS 11 Cb 1.70 0.09 -0.09 0.00 -0.60 0.00 0.00 32.23 33.33 3d5b h LYS 11 CO -0.56 -0.26 0.70 -0.09 -3.45 0.00 0.00 179.45 175.79 3d5b h ARG 12 N -0.40 0.30 -0.07 1.90 2.43 0.22 -0.61 114.38 118.16 3d5b h ARG 12 Ca -0.03 -0.02 -0.10 0.00 -0.81 0.00 0.00 59.98 59.02 3d5b h ARG 12 Cb 0.33 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.82 3d5b h ARG 12 CO 0.01 0.20 -0.35 0.00 -1.51 0.00 0.00 179.97 178.32 3d5b h ALA 13 N 1.59 0.13 0.00 2.80 0.00 -0.72 -1.29 119.26 121.77 3d5b h ALA 13 Ca 0.60 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3d5b h ALA 13 Cb 1.67 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.45 3d5b h ALA 13 CO -0.25 0.21 0.00 1.17 0.00 0.00 0.00 179.25 180.38 3d5b n LYS 14 N -4.40 0.87 0.00 0.00 4.81 -0.27 -0.16 118.16 119.01 3d5b n LYS 14 Ca -0.08 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.36 3d5b n LYS 14 Cb 0.52 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 34.07 3d5b n LYS 14 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 3d5b n THR 15 N -1.00 0.00 -0.00 3.15 -2.24 -1.01 -4.77 114.28 108.41 3d5b n THR 15 Ca 0.21 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.99 3d5b n THR 15 Cb 0.10 -0.45 0.00 0.00 -2.10 0.00 0.00 70.33 67.88 3d5b n THR 15 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 3d5b n HIS 16 N -1.42 0.00 -1.23 4.78 8.25 -0.49 -4.86 115.22 120.25 3d5b n HIS 16 Ca 0.00 -0.10 -0.32 0.00 -0.26 0.00 0.00 57.72 57.05 3d5b n HIS 16 Cb 0.26 -0.01 0.10 0.00 1.12 0.00 0.00 29.99 31.47 3d5b n HIS 16 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 3d5b s GLY 17 N -0.19 1.81 0.13 -1.41 0.00 0.78 -4.61 107.32 103.83 3d5b s GLY 17 Ca 0.00 0.43 -0.23 0.00 0.00 0.00 0.00 44.72 44.92 3d5b s GLY 17 CO 0.00 0.80 1.65 -2.75 0.00 0.00 0.00 173.10 172.80 3d5b h PHE 18 N -1.04 -0.54 0.19 1.90 3.57 -1.93 0.32 116.94 119.41 3d5b h PHE 18 Ca -0.44 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.09 3d5b h PHE 18 Cb 1.25 0.26 -0.04 0.00 2.79 0.00 0.00 35.95 40.20 3d5b h PHE 18 CO 0.55 -0.29 -0.51 0.00 -2.23 0.00 0.00 178.31 175.83 3d5b h ARG 19 N -0.27 -0.76 -0.99 1.11 2.47 -1.92 0.27 114.38 114.30 3d5b h ARG 19 Ca 0.09 0.05 0.17 0.00 -1.26 0.00 0.00 59.98 59.04 3d5b h ARG 19 Cb 0.41 0.17 -0.10 0.00 -1.65 0.00 0.00 29.97 28.80 3d5b h ARG 19 CO -0.27 -0.51 0.59 0.00 0.56 0.00 0.00 179.97 180.35 3d5b h ALA 20 N -0.54 1.60 0.14 0.04 0.00 -1.73 -1.45 119.26 117.32 3d5b h ALA 20 Ca -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3d5b h ALA 20 Cb 0.77 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.47 3d5b h ALA 20 CO -0.25 -0.01 -0.07 0.00 0.00 0.00 0.00 179.25 178.93 3d5b h ARG 21 N 0.79 -0.18 0.00 0.00 2.47 0.27 -2.98 114.38 114.74 3d5b h ARG 21 Ca 0.55 0.01 -0.01 0.00 -1.26 0.00 0.00 59.98 59.28 3d5b h ARG 21 Cb 0.80 0.04 -0.00 0.00 -1.65 0.00 0.00 29.97 29.16 3d5b h ARG 21 CO -0.36 0.01 -0.03 0.52 0.56 0.00 0.00 179.97 180.67 3d5b h MET 22 N -0.35 0.00 0.01 0.04 2.86 0.05 -2.99 114.93 114.56 3d5b h MET 22 Ca -0.02 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 3d5b h MET 22 Cb 0.28 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.94 3d5b h MET 22 CO 0.03 0.03 -0.02 -0.09 1.06 0.00 0.00 176.91 177.92 3d5b h ARG 23 N 0.00 -0.03 -6.23 1.72 2.43 -1.20 -3.42 114.38 107.64 3d5b h ARG 23 Ca -0.00 0.00 -0.57 0.00 -0.81 0.00 0.00 59.98 58.60 3d5b h ARG 23 Cb 0.07 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 29.58 3d5b h ARG 23 CO 0.00 -0.02 -0.03 -0.08 -1.51 0.00 0.00 179.97 178.34 3d5b s THR 24 N -6.19 4.74 0.24 0.20 -1.32 -1.14 -4.97 115.64 107.20 3d5b s THR 24 Ca -0.13 1.24 -0.04 0.00 -1.21 0.00 0.00 61.69 61.55 3d5b s THR 24 Cb 0.06 -3.91 0.21 0.00 -1.51 0.00 0.00 72.50 67.35 3d5b s THR 24 CO 0.66 0.54 1.77 1.55 -2.21 0.00 0.00 174.62 176.93 3d5b h PRO 25 N 4.61 0.60 -0.89 7.08 0.13 -1.86 0.34 132.00 142.01 3d5b h PRO 25 Ca -0.49 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.59 3d5b h PRO 25 Cb 1.21 -0.13 -0.04 0.00 0.13 0.00 0.00 31.00 32.17 3d5b h PRO 25 CO 0.64 0.40 0.52 0.78 -0.23 0.00 0.00 178.00 180.11 3d5b h GLY 26 N 0.62 1.30 1.02 1.56 0.00 -1.93 -0.42 103.07 105.21 3d5b h GLY 26 Ca 0.40 -0.55 -0.04 0.00 0.00 0.00 0.00 47.33 47.14 3d5b h GLY 26 CO -0.32 0.54 0.24 -1.33 0.00 0.00 0.00 176.54 175.67 3d5b h GLY 27 N 1.23 1.07 0.96 4.60 0.00 -1.11 -2.42 103.07 107.40 3d5b h GLY 27 Ca 0.32 -0.61 -0.02 0.00 0.00 0.00 0.00 47.33 47.03 3d5b h GLY 27 CO -0.06 0.57 0.22 3.21 0.00 0.00 0.00 176.54 180.48 3d5b h ARG 28 N 0.94 0.63 -0.76 4.80 3.08 0.15 -1.70 114.38 121.52 3d5b h ARG 28 Ca 0.22 -0.09 0.18 0.00 0.07 0.00 0.00 59.98 60.35 3d5b h ARG 28 Cb 0.24 -0.12 -0.12 0.00 0.08 0.00 0.00 29.97 30.06 3d5b h ARG 28 CO -0.01 0.54 0.13 0.87 -1.07 0.00 0.00 179.97 180.43 3d5b h LYS 29 N 0.57 0.20 -0.27 0.04 1.79 -0.87 -0.67 116.57 117.36 3d5b h LYS 29 Ca 0.15 -0.01 0.06 0.00 -2.18 0.00 0.00 60.65 58.68 3d5b h LYS 29 Cb 0.11 -0.04 -0.07 0.00 -1.58 0.00 0.00 32.23 30.64 3d5b h LYS 29 CO -0.02 0.13 -0.26 0.28 -1.08 0.00 0.00 179.45 178.50 3d5b h VAL 30 N 0.20 0.36 -0.25 0.50 2.07 -0.82 -1.64 116.25 116.67 3d5b h VAL 30 Ca 0.44 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.99 3d5b h VAL 30 Cb 0.78 0.36 -0.05 0.00 -1.52 0.00 0.00 31.29 30.87 3d5b h VAL 30 CO -0.58 0.00 -0.31 -0.07 0.02 0.00 0.00 177.57 176.62 3d5b h LEU 31 N -0.25 -1.06 -0.61 2.57 -0.00 -0.83 0.13 115.31 115.26 3d5b h LEU 31 Ca 0.14 0.14 0.13 0.00 -0.00 0.00 0.00 57.88 58.29 3d5b h LEU 31 Cb 0.48 0.43 -0.11 0.00 -0.00 0.00 0.00 40.66 41.46 3d5b h LEU 31 CO -0.41 -0.22 -0.06 0.50 -0.00 0.00 0.00 178.44 178.24 3d5b h LYS 32 N -0.21 0.06 -0.81 1.13 3.64 -1.23 0.42 116.57 119.57 3d5b h LYS 32 Ca 0.04 -0.00 0.08 0.00 -1.27 0.00 0.00 60.65 59.50 3d5b h LYS 32 Cb 0.33 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.08 3d5b h LYS 32 CO -0.34 0.04 0.53 0.00 -2.27 0.00 0.00 179.45 177.41 3d5b h ARG 33 N 0.06 0.79 -0.05 1.90 3.08 -0.32 0.37 114.38 120.20 3d5b h ARG 33 Ca 0.31 -0.05 -0.07 0.00 0.07 0.00 0.00 59.98 60.24 3d5b h ARG 33 Cb 0.49 -0.18 0.00 0.00 0.08 0.00 0.00 29.97 30.37 3d5b h ARG 33 CO -0.57 0.52 -0.25 0.00 -1.07 0.00 0.00 179.97 178.61 3d5b h ARG 34 N 0.81 0.26 0.56 0.04 2.47 0.21 -2.59 114.38 116.13 3d5b h ARG 34 Ca 0.37 -0.21 -0.02 0.00 -1.26 0.00 0.00 59.98 58.86 3d5b h ARG 34 Cb 0.36 0.04 -0.01 0.00 -1.65 0.00 0.00 29.97 28.71 3d5b h ARG 34 CO -0.14 0.86 -0.44 0.00 0.56 0.00 0.00 179.97 180.81 3d5b h ARG 35 N -0.27 -0.93 -0.33 0.04 3.08 0.36 0.32 114.38 116.64 3d5b h ARG 35 Ca -0.02 0.06 0.06 0.00 0.07 0.00 0.00 59.98 60.16 3d5b h ARG 35 Cb 0.90 0.21 -0.08 0.00 0.08 0.00 0.00 29.97 31.08 3d5b h ARG 35 CO 0.05 -0.62 -0.42 0.37 -1.07 0.00 0.00 179.97 178.28 3d5b h GLN 36 N -0.97 -0.35 -0.25 0.04 4.15 -0.40 -0.36 115.11 116.96 3d5b h GLN 36 Ca -0.06 0.02 0.06 0.00 0.77 0.00 0.00 58.65 59.44 3d5b h GLN 36 Cb 0.82 0.08 -0.06 0.00 0.21 0.00 0.00 27.48 28.53 3d5b h GLN 36 CO 0.01 -0.24 -0.12 -0.22 -1.93 0.00 0.00 178.83 176.33 3d5b h LYS 37 N -0.37 -0.08 0.00 1.69 3.64 -1.38 -3.48 116.57 116.60 3d5b h LYS 37 Ca 0.12 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3d5b h LYS 37 Cb 0.59 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.43 3d5b h LYS 37 CO -0.52 -0.05 0.00 0.41 -2.27 0.00 0.00 179.45 177.02 3d5b n GLY 38 N -1.28 0.86 3.91 5.01 0.00 0.11 -5.10 105.19 108.70 3d5b n GLY 38 Ca -0.01 -0.80 -0.28 0.00 0.00 0.00 0.00 46.02 44.94 3d5b n GLY 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3d5b s ARG 39 N -1.91 2.21 0.02 1.61 1.81 -1.13 -4.99 118.95 116.57 3d5b s ARG 39 Ca 0.00 -0.02 0.23 0.00 -1.72 0.00 0.00 55.73 54.22 3d5b s ARG 39 Cb 0.00 -2.07 0.03 0.00 -0.45 0.00 0.00 34.95 32.46 3d5b s ARG 39 CO 0.00 -1.33 1.03 0.91 -0.68 0.00 0.00 175.30 175.23 3d5b n TRP 40 N -3.07 0.13 -3.49 -0.53 7.02 -1.26 -4.74 117.44 111.49 3d5b n TRP 40 Ca 0.08 0.04 -0.25 0.00 -1.02 0.00 0.00 57.50 56.34 3d5b n TRP 40 Cb 0.60 -0.28 -0.13 0.00 -2.42 0.00 0.00 31.31 29.08 3d5b n TRP 40 CO 0.00 0.00 0.00 1.03 -2.02 0.00 0.00 177.69 176.70 3d5b s ARG 41 N -3.12 0.27 0.13 -0.99 0.52 -1.26 -5.02 118.95 109.49 3d5b s ARG 41 Ca 0.06 -0.52 -0.20 0.00 -0.52 0.00 0.00 55.73 54.55 3d5b s ARG 41 Cb 0.15 -1.02 -0.01 0.00 0.52 0.00 0.00 34.95 34.59 3d5b s ARG 41 CO 0.81 -1.05 1.70 -0.07 0.02 0.00 0.00 175.30 176.71 3d5b h LEU 42 N 8.19 -0.20 -8.66 2.53 3.38 -1.97 -3.41 115.31 115.17 3d5b h LEU 42 Ca -0.15 0.07 -0.70 0.00 0.09 0.00 0.00 57.88 57.19 3d5b h LEU 42 Cb 1.02 0.13 -0.29 0.00 0.09 0.00 0.00 40.66 41.62 3d5b h LEU 42 CO 0.39 -0.07 -0.87 0.28 0.09 0.00 0.00 178.44 178.26 3d5b s THR 43 N -6.20 2.22 0.53 0.22 -1.32 -1.26 -5.03 115.64 104.80 3d5b s THR 43 Ca -0.13 -1.04 -0.19 0.00 -1.21 0.00 0.00 61.69 59.11 3d5b s THR 43 Cb 0.11 -1.78 -0.11 0.00 -1.51 0.00 0.00 72.50 69.21 3d5b s THR 43 CO 0.69 0.58 0.41 -2.65 -2.21 0.00 0.00 174.62 171.43 3d5b n PRO 44 N 2.42 0.43 -3.49 7.08 -0.02 -1.26 -4.96 135.00 135.20 3d5b n PRO 44 Ca -0.16 0.16 -0.33 0.00 -2.02 0.00 0.00 63.50 61.15 3d5b n PRO 44 Cb 0.51 -1.53 -0.05 0.00 -0.02 0.00 0.00 33.50 32.41 3d5b n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3d5b s ALA 45 N -1.73 3.65 -0.29 3.55 0.00 -1.26 -4.96 121.76 120.71 3d5b s ALA 45 Ca 0.65 -0.33 -0.03 0.00 0.00 0.00 0.00 51.96 52.25 3d5b s ALA 45 Cb -0.48 -2.35 0.10 0.00 0.00 0.00 0.00 23.12 20.38 3d5b s ALA 45 CO 0.57 0.55 0.12 0.08 0.00 0.00 0.00 175.76 177.08 3d5b s VAL 46 N -1.64 0.16 -1.25 0.00 1.01 -1.26 -5.07 120.40 112.35 3d5b s VAL 46 Ca 0.42 -0.92 -0.18 0.00 0.00 0.00 0.00 61.98 61.30 3d5b s VAL 46 Cb -0.13 -1.15 -0.01 0.00 0.00 0.00 0.00 36.38 35.10 3d5b s VAL 46 CO 0.21 -0.72 2.01 0.54 0.00 0.00 0.00 175.10 177.14 3d5b n ARG 47 N 5.15 2.54 0.00 2.72 1.74 -1.26 -5.15 116.66 122.40 3d5b n ARG 47 Ca -0.05 -2.61 0.00 0.00 -0.77 0.00 0.00 57.85 54.42 3d5b n ARG 47 Cb 0.42 -3.32 0.00 0.00 -1.02 0.00 0.00 32.46 28.54 3d5b n ARG 47 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28