#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj n LYS 2 N 0.00 1.86 -2.73 0.03 5.02 -1.26 -4.93 118.16 116.14 2wrj n LYS 2 Ca 0.00 0.56 -0.25 0.00 -2.02 0.00 0.00 58.31 56.59 2wrj n LYS 2 Cb 0.00 -2.95 0.01 0.00 -0.02 0.00 0.00 35.03 32.07 2wrj n LYS 2 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2wrj s ARG 3 N 5.86 3.17 0.20 1.97 1.81 -1.26 -5.00 118.95 125.70 2wrj s ARG 3 Ca 1.01 -0.14 -0.22 0.00 -1.72 0.00 0.00 55.73 54.66 2wrj s ARG 3 Cb -0.52 -2.43 0.13 0.00 -0.45 0.00 0.00 34.95 31.68 2wrj s ARG 3 CO 0.41 -0.36 1.50 -2.37 -0.68 0.00 0.00 175.30 173.80 2wrj n THR 4 N -2.27 -0.56 -2.66 0.02 5.66 -1.26 -4.46 114.28 108.75 2wrj n THR 4 Ca 0.02 2.30 -0.42 0.00 -3.05 0.00 0.00 64.05 62.89 2wrj n THR 4 Cb 0.57 -2.97 -0.03 0.00 -1.55 0.00 0.00 70.33 66.35 2wrj n THR 4 CO 0.00 0.00 0.00 0.86 -3.05 0.00 0.00 175.07 172.88 2wrj s TRP 5 N -5.76 2.62 -0.57 1.09 -0.11 -1.26 -4.97 118.94 109.98 2wrj s TRP 5 Ca -0.13 0.21 -0.00 0.00 1.22 0.00 0.00 56.10 57.40 2wrj s TRP 5 Cb 0.17 -4.40 0.15 0.00 -1.50 0.00 0.00 33.47 27.88 2wrj s TRP 5 CO 0.66 -1.58 0.35 -0.65 -4.62 0.00 0.00 176.95 171.11 2wrj s GLN 6 N 4.74 2.30 0.56 5.86 -1.52 -1.26 -5.09 119.66 125.25 2wrj s GLN 6 Ca 0.38 -2.51 -0.19 0.00 -1.95 0.00 0.00 55.36 51.09 2wrj s GLN 6 Cb -0.09 -3.56 -0.08 0.00 -0.22 0.00 0.00 33.01 29.06 2wrj s GLN 6 CO 0.22 -1.14 0.66 -0.35 -0.25 0.00 0.00 175.29 174.44 2wrj n PRO 7 N 3.42 0.65 -3.58 2.91 -0.04 -1.26 -5.05 135.00 132.06 2wrj n PRO 7 Ca 0.06 0.25 -0.02 0.00 -0.04 0.00 0.00 63.50 63.76 2wrj n PRO 7 Cb 0.36 -1.83 -0.06 0.00 -0.04 0.00 0.00 33.50 31.94 2wrj n PRO 7 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2wrj s ASN 8 N -1.16 -0.67 -0.01 3.54 3.04 -1.26 -5.08 114.94 113.34 2wrj s ASN 8 Ca 0.70 1.02 -0.25 0.00 0.04 0.00 0.00 52.86 54.36 2wrj s ASN 8 Cb -0.45 1.49 -0.20 0.00 -1.54 0.00 0.00 41.25 40.55 2wrj s ASN 8 CO 0.53 -0.15 1.31 0.03 -3.04 0.00 0.00 177.10 175.77 2wrj h ARG 9 N 6.82 0.02 -0.83 0.43 3.08 -1.98 -1.36 114.38 120.56 2wrj h ARG 9 Ca -0.24 -0.01 0.08 0.00 0.07 0.00 0.00 59.98 59.88 2wrj h ARG 9 Cb 1.17 -0.00 -0.07 0.00 0.08 0.00 0.00 29.97 31.15 2wrj h ARG 9 CO 0.15 0.46 0.50 -0.09 -1.07 0.00 0.00 179.97 179.92 2wrj h ARG 10 N -0.42 0.84 0.65 0.04 2.43 -1.99 -1.47 114.38 114.47 2wrj h ARG 10 Ca 0.00 -0.05 -0.03 0.00 -0.81 0.00 0.00 59.98 59.09 2wrj h ARG 10 Cb 0.46 -0.19 0.01 0.00 -0.42 0.00 0.00 29.97 29.82 2wrj h ARG 10 CO 0.00 0.56 -0.31 -0.22 -1.51 0.00 0.00 179.97 178.49 2wrj h LYS 11 N 0.87 -0.85 -0.91 0.20 1.63 -1.96 0.15 116.57 115.69 2wrj h LYS 11 Ca 0.38 0.06 0.25 0.00 -0.85 0.00 0.00 60.65 60.49 2wrj h LYS 11 Cb 0.27 0.19 -0.16 0.00 -0.60 0.00 0.00 32.23 31.93 2wrj h LYS 11 CO -0.21 -0.56 0.11 -0.09 -3.45 0.00 0.00 179.45 175.25 2wrj h ARG 12 N -0.96 0.08 -0.01 1.90 2.43 -0.98 0.52 114.38 117.36 2wrj h ARG 12 Ca -0.09 -0.01 -0.07 0.00 -0.81 0.00 0.00 59.98 59.00 2wrj h ARG 12 Cb 0.67 -0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.21 2wrj h ARG 12 CO 0.15 0.06 -0.27 0.00 -1.51 0.00 0.00 179.97 178.39 2wrj h ALA 13 N 1.87 0.04 0.00 2.80 0.00 -1.24 -0.79 119.26 121.95 2wrj h ALA 13 Ca 0.56 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 55.01 2wrj h ALA 13 Cb 1.15 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.95 2wrj h ALA 13 CO -0.79 0.10 0.00 0.87 0.00 0.00 0.00 179.25 179.43 2wrj h LYS 14 N -0.45 0.00 0.00 0.00 1.57 0.63 0.44 116.57 118.75 2wrj h LYS 14 Ca -0.03 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2wrj h LYS 14 Cb 1.01 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.32 2wrj h LYS 14 CO 0.05 0.00 -0.70 2.41 -0.57 0.00 0.00 179.45 180.64 2wrj n THR 15 N -3.02 1.38 0.69 -0.16 -1.04 0.17 -4.71 114.28 107.59 2wrj n THR 15 Ca -0.01 0.20 0.09 0.00 -2.04 0.00 0.00 64.05 62.29 2wrj n THR 15 Cb 0.18 -2.33 -0.12 0.00 -1.82 0.00 0.00 70.33 66.24 2wrj n THR 15 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 2wrj n HIS 16 N -4.44 0.00 -0.79 -1.42 8.25 -0.31 -4.79 115.22 111.72 2wrj n HIS 16 Ca -0.10 0.00 -0.30 0.00 -0.26 0.00 0.00 57.72 57.06 2wrj n HIS 16 Cb 0.37 -0.12 0.03 0.00 1.12 0.00 0.00 29.99 31.39 2wrj n HIS 16 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2wrj n GLY 17 N 1.44 -2.86 0.00 -1.41 0.00 0.14 -4.41 105.19 98.08 2wrj n GLY 17 Ca 0.02 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.75 2wrj n GLY 17 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2wrj n PHE 18 N -2.50 0.00 -0.35 1.61 7.35 -1.26 -1.72 117.46 120.59 2wrj n PHE 18 Ca -0.02 0.00 0.36 0.00 -0.76 0.00 0.00 57.45 57.03 2wrj n PHE 18 Cb 0.55 -0.45 0.74 0.00 0.35 0.00 0.00 39.48 40.67 2wrj n PHE 18 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2wrj h ARG 19 N 0.00 0.03 0.58 -4.13 3.08 -1.91 0.31 114.38 112.34 2wrj h ARG 19 Ca 0.00 -0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.02 2wrj h ARG 19 Cb 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.05 2wrj h ARG 19 CO 0.00 0.02 -0.28 0.00 -1.07 0.00 0.00 179.97 178.64 2wrj h ALA 20 N 1.40 -0.79 -0.60 0.04 0.00 -1.70 -2.59 119.26 115.02 2wrj h ALA 20 Ca 0.60 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.31 2wrj h ALA 20 Cb 2.33 0.31 -0.03 0.00 0.00 0.00 0.00 17.79 20.40 2wrj h ALA 20 CO -0.04 -0.94 0.27 0.00 0.00 0.00 0.00 179.25 178.54 2wrj h ARG 21 N -0.79 0.85 0.00 0.00 2.47 0.42 -2.70 114.38 114.64 2wrj h ARG 21 Ca -0.08 -0.12 0.00 0.00 -1.26 0.00 0.00 59.98 58.52 2wrj h ARG 21 Cb 0.60 -0.16 0.00 0.00 -1.65 0.00 0.00 29.97 28.77 2wrj h ARG 21 CO 0.13 0.68 0.00 -1.33 0.56 0.00 0.00 179.97 180.01 2wrj n MET 22 N -4.34 0.05 -0.12 0.04 2.81 -0.18 -2.06 117.12 113.32 2wrj n MET 22 Ca 0.05 0.29 -0.25 0.00 -1.81 0.00 0.00 57.70 55.98 2wrj n MET 22 Cb 0.15 -1.50 -0.11 0.00 -0.71 0.00 0.00 33.22 31.05 2wrj n MET 22 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 2wrj n ARG 23 N -1.35 0.61 -2.56 0.03 1.74 -1.02 -4.91 116.66 109.22 2wrj n ARG 23 Ca 0.02 0.30 -0.42 0.00 -0.77 0.00 0.00 57.85 56.99 2wrj n ARG 23 Cb 0.04 -1.57 -0.03 0.00 -1.02 0.00 0.00 32.46 29.88 2wrj n ARG 23 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 2wrj s THR 24 N -2.49 4.24 -2.00 0.55 -1.32 -1.18 -4.89 115.64 108.57 2wrj s THR 24 Ca -0.35 1.73 0.00 0.00 -1.21 0.00 0.00 61.69 61.86 2wrj s THR 24 Cb 0.11 -4.11 0.01 0.00 -1.51 0.00 0.00 72.50 67.01 2wrj s THR 24 CO 0.55 0.20 0.19 -0.81 -2.21 0.00 0.00 174.62 172.54 2wrj n PRO 25 N 3.31 0.15 0.00 7.08 -0.04 -1.26 -0.69 135.00 143.54 2wrj n PRO 25 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 2wrj n PRO 25 Cb 0.48 -1.03 0.00 0.00 -0.04 0.00 0.00 33.50 32.91 2wrj n PRO 25 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2wrj n GLY 26 N -0.37 0.00 0.26 0.55 0.00 -1.26 -4.34 105.19 100.03 2wrj n GLY 26 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.10 2wrj n GLY 26 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2wrj h GLY 27 N 0.00 0.03 1.16 -0.02 0.00 -1.23 0.40 103.07 103.41 2wrj h GLY 27 Ca 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 47.33 47.23 2wrj h GLY 27 CO 0.00 0.01 0.02 3.21 0.00 0.00 0.00 176.54 179.78 2wrj h ARG 28 N 0.03 1.01 0.00 4.80 3.08 -0.32 -2.04 114.38 120.94 2wrj h ARG 28 Ca 0.01 -0.30 -0.12 0.00 0.07 0.00 0.00 59.98 59.64 2wrj h ARG 28 Cb 0.04 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 29.97 2wrj h ARG 28 CO 0.00 0.98 -0.56 0.87 -1.07 0.00 0.00 179.97 180.19 2wrj h LYS 29 N 0.93 0.00 -0.81 0.04 1.57 -0.62 -2.25 116.57 115.43 2wrj h LYS 29 Ca 0.17 0.00 0.08 0.00 -1.87 0.00 0.00 60.65 59.03 2wrj h LYS 29 Cb 0.52 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.76 2wrj h LYS 29 CO 0.03 0.56 0.47 0.28 -0.57 0.00 0.00 179.45 180.21 2wrj h VAL 30 N 0.00 0.94 -0.19 0.50 2.07 0.27 0.51 116.25 120.34 2wrj h VAL 30 Ca -0.01 -0.28 -0.05 0.00 0.82 0.00 0.00 66.70 67.19 2wrj h VAL 30 Cb 1.08 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.91 2wrj h VAL 30 CO 0.07 0.15 -0.07 -0.07 0.02 0.00 0.00 177.57 177.67 2wrj h LEU 31 N 0.81 0.39 -2.36 2.57 3.38 -1.16 -2.38 115.31 116.55 2wrj h LEU 31 Ca 0.38 -0.39 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 2wrj h LEU 31 Cb 0.30 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.94 2wrj h LEU 31 CO -0.22 0.69 -0.02 0.50 0.09 0.00 0.00 178.44 179.48 2wrj h LYS 32 N 0.09 0.00 0.13 1.13 3.64 -0.73 -1.24 116.57 119.58 2wrj h LYS 32 Ca 0.05 0.00 -0.30 0.00 -1.27 0.00 0.00 60.65 59.13 2wrj h LYS 32 Cb 0.53 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.35 2wrj h LYS 32 CO 0.02 0.02 -1.43 0.00 -2.27 0.00 0.00 179.45 175.79 2wrj h ARG 33 N 0.00 0.27 -0.04 1.90 3.08 -0.74 -3.24 114.38 115.61 2wrj h ARG 33 Ca -0.00 -0.45 -0.14 0.00 0.07 0.00 0.00 59.98 59.46 2wrj h ARG 33 Cb 0.05 0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 2wrj h ARG 33 CO 0.00 1.16 -0.61 0.00 -1.07 0.00 0.00 179.97 179.45 2wrj h ARG 34 N 0.07 0.13 0.53 0.04 3.08 -0.87 -1.82 114.38 115.53 2wrj h ARG 34 Ca -0.21 -0.09 -0.03 0.00 0.07 0.00 0.00 59.98 59.73 2wrj h ARG 34 Cb 2.01 0.01 0.01 0.00 0.08 0.00 0.00 29.97 32.07 2wrj h ARG 34 CO 0.18 0.70 -0.25 0.00 -1.07 0.00 0.00 179.97 179.52 2wrj h ARG 35 N 0.09 -0.68 -0.64 0.04 3.08 -1.36 -0.51 114.38 114.40 2wrj h ARG 35 Ca -0.01 0.05 0.12 0.00 0.07 0.00 0.00 59.98 60.21 2wrj h ARG 35 Cb 1.10 0.15 -0.09 0.00 0.08 0.00 0.00 29.97 31.22 2wrj h ARG 35 CO 0.09 -0.38 0.16 0.37 -1.07 0.00 0.00 179.97 179.14 2wrj h GLN 36 N -1.06 0.28 0.00 0.04 4.15 -1.59 1.56 115.11 118.50 2wrj h GLN 36 Ca -0.07 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.33 2wrj h GLN 36 Cb 0.61 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.24 2wrj h GLN 36 CO 0.12 0.19 0.00 1.17 -1.93 0.00 0.00 178.83 178.38 2wrj n LYS 37 N -5.11 0.13 -2.58 1.69 4.81 -0.69 -4.90 118.16 111.51 2wrj n LYS 37 Ca 0.10 0.41 -0.01 0.00 -0.87 0.00 0.00 58.31 57.94 2wrj n LYS 37 Cb 0.35 -1.77 0.00 0.00 0.02 0.00 0.00 35.03 33.63 2wrj n LYS 37 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2wrj n GLY 38 N -0.21 -0.98 3.90 3.14 0.00 0.53 -5.02 105.19 106.55 2wrj n GLY 38 Ca 0.02 0.34 -0.32 0.00 0.00 0.00 0.00 46.02 46.06 2wrj n GLY 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wrj s ARG 39 N -2.90 3.58 0.40 1.61 1.81 -0.28 -4.98 118.95 118.18 2wrj s ARG 39 Ca 0.02 -0.14 0.22 0.00 -1.72 0.00 0.00 55.73 54.11 2wrj s ARG 39 Cb -0.01 -2.95 0.51 0.00 -0.45 0.00 0.00 34.95 32.05 2wrj s ARG 39 CO 0.53 0.55 1.65 -1.49 -0.68 0.00 0.00 175.30 175.86 2wrj h TRP 40 N 3.21 0.00 -3.99 -0.53 4.06 -1.95 -3.44 115.95 113.31 2wrj h TRP 40 Ca -0.47 0.00 -0.47 0.00 2.06 0.00 0.00 58.89 60.01 2wrj h TRP 40 Cb 1.17 0.00 -0.23 0.00 -1.00 0.00 0.00 29.16 29.10 2wrj h TRP 40 CO 0.63 0.21 -0.80 1.03 -3.56 0.00 0.00 178.44 175.95 2wrj s ARG 41 N -3.29 0.99 -0.16 0.49 3.00 -1.26 -5.04 118.95 113.67 2wrj s ARG 41 Ca 0.04 -0.94 -0.00 0.00 0.00 0.00 0.00 55.73 54.82 2wrj s ARG 41 Cb 0.07 -1.07 -0.10 0.00 0.00 0.00 0.00 34.95 33.86 2wrj s ARG 41 CO 0.67 0.25 -0.15 1.28 0.00 0.00 0.00 175.30 177.35 2wrj n LEU 42 N 1.48 2.74 -4.10 2.53 4.77 -1.26 -4.96 117.00 118.20 2wrj n LEU 42 Ca -0.19 -0.05 -0.27 0.00 -0.03 0.00 0.00 56.01 55.47 2wrj n LEU 42 Cb 0.54 -0.54 -0.17 0.00 -2.33 0.00 0.00 43.42 40.92 2wrj n LEU 42 CO 0.22 0.71 -0.50 -0.89 -1.33 0.00 0.00 177.39 175.60 2wrj s THR 43 N -2.31 1.44 -0.08 -5.08 2.01 -1.26 -5.00 115.64 105.35 2wrj s THR 43 Ca -0.21 -0.67 -0.33 0.00 0.31 0.00 0.00 61.69 60.78 2wrj s THR 43 Cb 0.06 -1.27 -0.16 0.00 0.01 0.00 0.00 72.50 71.14 2wrj s THR 43 CO 0.35 0.42 0.94 -2.65 -0.69 0.00 0.00 174.62 173.00 2wrj n PRO 44 N 3.59 0.00 -2.46 4.92 -0.02 -1.26 -4.87 135.00 134.90 2wrj n PRO 44 Ca -0.21 0.00 -0.36 0.00 -2.02 0.00 0.00 63.50 60.91 2wrj n PRO 44 Cb 0.52 -1.20 -0.03 0.00 -0.02 0.00 0.00 33.50 32.77 2wrj n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2wrj s ALA 45 N 0.50 2.98 0.23 3.55 0.00 -1.26 -4.94 121.76 122.82 2wrj s ALA 45 Ca 0.75 0.74 -0.14 0.00 0.00 0.00 0.00 51.96 53.31 2wrj s ALA 45 Cb -1.05 -3.30 0.00 0.00 0.00 0.00 0.00 23.12 18.77 2wrj s ALA 45 CO 0.50 -0.38 0.50 0.08 0.00 0.00 0.00 175.76 176.46 2wrj s VAL 46 N -1.71 0.01 -0.03 0.00 1.01 -1.26 -5.12 120.40 113.29 2wrj s VAL 46 Ca 0.62 -1.23 -0.30 0.00 0.00 0.00 0.00 61.98 61.08 2wrj s VAL 46 Cb -0.22 -2.02 0.11 0.00 0.00 0.00 0.00 36.38 34.25 2wrj s VAL 46 CO 0.27 -0.05 0.93 0.00 0.00 0.00 0.00 175.10 176.25 2wrj s ARG 47 N -3.97 0.76 0.09 2.72 1.70 -1.26 -5.19 118.95 113.79 2wrj s ARG 47 Ca 0.18 -0.28 0.02 0.00 -0.47 0.00 0.00 55.73 55.18 2wrj s ARG 47 Cb -0.01 0.35 -0.01 0.00 -0.57 0.00 0.00 34.95 34.71 2wrj s ARG 47 CO 0.06 -0.33 0.06 0.36 -1.08 0.00 0.00 175.30 174.37 2wrj n LYS 48 N -0.22 0.29 0.00 3.89 2.85 -1.26 -5.08 118.16 118.63 2wrj n LYS 48 Ca -0.08 -0.83 0.00 0.00 -1.05 0.00 0.00 58.31 56.35 2wrj n LYS 48 Cb 0.61 0.62 0.00 0.00 -0.65 0.00 0.00 35.03 35.61 2wrj n LYS 48 CO 0.00 0.00 0.00 2.89 -0.05 0.00 0.00 177.40 180.24