#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh2 n LYS 2 N 0.00 1.43 -1.94 0.03 4.01 -1.26 -4.93 118.16 115.50 2wh2 n LYS 2 Ca 0.00 0.39 -0.30 0.00 -0.51 0.00 0.00 58.31 57.89 2wh2 n LYS 2 Cb 0.00 -2.77 0.04 0.00 -0.51 0.00 0.00 35.03 31.78 2wh2 n LYS 2 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 2wh2 s ARG 3 N 6.28 3.04 0.19 1.97 1.81 -1.26 -4.99 118.95 125.99 2wh2 s ARG 3 Ca 1.06 0.48 -0.11 0.00 -1.72 0.00 0.00 55.73 55.44 2wh2 s ARG 3 Cb -0.65 -2.06 0.11 0.00 -0.45 0.00 0.00 34.95 31.90 2wh2 s ARG 3 CO 0.43 -0.89 1.81 1.79 -0.68 0.00 0.00 175.30 177.76 2wh2 h THR 4 N -0.53 1.20 -3.47 0.02 1.35 -2.10 -3.40 112.91 105.99 2wh2 h THR 4 Ca -0.45 -0.50 -0.56 0.00 -0.55 0.00 0.00 66.41 64.36 2wh2 h THR 4 Cb 1.24 0.33 -0.08 0.00 -1.73 0.00 0.00 68.15 67.92 2wh2 h THR 4 CO 0.63 0.22 0.91 0.86 -0.25 0.00 0.00 175.52 177.89 2wh2 s TRP 5 N -5.88 2.73 -0.54 4.73 -0.00 -1.26 -4.94 118.94 113.77 2wh2 s TRP 5 Ca -0.13 0.53 0.04 0.00 -0.00 0.00 0.00 56.10 56.54 2wh2 s TRP 5 Cb 0.14 -4.43 0.15 0.00 -0.00 0.00 0.00 33.47 29.33 2wh2 s TRP 5 CO 0.78 -1.40 0.34 -0.65 -0.00 0.00 0.00 176.95 176.02 2wh2 s GLN 6 N 4.61 1.79 0.14 5.86 -1.52 -1.26 -5.10 119.66 124.17 2wh2 s GLN 6 Ca 0.44 -2.60 -0.34 0.00 -1.95 0.00 0.00 55.36 50.91 2wh2 s GLN 6 Cb -0.08 -2.81 -0.16 0.00 -0.22 0.00 0.00 33.01 29.74 2wh2 s GLN 6 CO 0.28 -1.22 1.22 -0.35 -0.25 0.00 0.00 175.29 174.97 2wh2 n PRO 7 N 2.84 1.12 -3.26 2.91 -0.04 -1.26 -5.01 135.00 132.30 2wh2 n PRO 7 Ca 0.14 0.40 -0.04 0.00 -0.04 0.00 0.00 63.50 63.96 2wh2 n PRO 7 Cb 0.36 -1.95 -0.04 0.00 -0.04 0.00 0.00 33.50 31.83 2wh2 n PRO 7 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2wh2 s ASN 8 N 0.16 -0.33 0.23 3.54 3.04 -1.26 -5.06 114.94 115.26 2wh2 s ASN 8 Ca 0.78 0.03 -0.11 0.00 0.04 0.00 0.00 52.86 53.59 2wh2 s ASN 8 Cb -0.90 1.46 0.31 0.00 -1.54 0.00 0.00 41.25 40.58 2wh2 s ASN 8 CO 0.50 -0.32 1.62 0.03 -3.04 0.00 0.00 177.10 175.89 2wh2 h ARG 9 N 8.11 0.02 -0.08 0.43 3.08 -1.97 -0.16 114.38 123.81 2wh2 h ARG 9 Ca -0.11 -0.00 0.02 0.00 0.07 0.00 0.00 59.98 59.97 2wh2 h ARG 9 Cb 1.15 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 31.17 2wh2 h ARG 9 CO 0.24 0.02 -0.07 -0.09 -1.07 0.00 0.00 179.97 178.99 2wh2 h ARG 10 N 0.02 -0.09 0.24 0.04 2.43 -1.98 0.17 114.38 115.21 2wh2 h ARG 10 Ca 0.35 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.54 2wh2 h ARG 10 Cb 0.56 0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.10 2wh2 h ARG 10 CO -0.70 -0.06 -0.38 -0.22 -1.51 0.00 0.00 179.97 177.09 2wh2 h LYS 11 N -0.09 -0.66 -0.53 0.20 1.63 -1.62 0.54 116.57 116.04 2wh2 h LYS 11 Ca 0.06 0.05 0.09 0.00 -0.85 0.00 0.00 60.65 60.00 2wh2 h LYS 11 Cb 0.18 0.15 -0.07 0.00 -0.60 0.00 0.00 32.23 31.88 2wh2 h LYS 11 CO -0.14 -0.44 0.10 -0.09 -3.45 0.00 0.00 179.45 175.43 2wh2 h ARG 12 N -0.69 0.23 0.74 1.90 2.43 -0.90 0.27 114.38 118.36 2wh2 h ARG 12 Ca 0.00 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 2wh2 h ARG 12 Cb 0.67 -0.05 0.01 0.00 -0.42 0.00 0.00 29.97 30.17 2wh2 h ARG 12 CO -0.15 0.15 -0.36 0.00 -1.51 0.00 0.00 179.97 178.10 2wh2 h ALA 13 N 1.42 -1.00 -0.84 2.80 0.00 -0.54 -1.76 119.26 119.34 2wh2 h ALA 13 Ca 0.27 -0.23 0.18 0.00 0.00 0.00 0.00 54.91 55.13 2wh2 h ALA 13 Cb 0.37 0.39 -0.11 0.00 0.00 0.00 0.00 17.79 18.44 2wh2 h ALA 13 CO -0.35 -1.00 0.35 -0.22 0.00 0.00 0.00 179.25 178.03 2wh2 h LYS 14 N -1.12 0.43 0.03 0.00 1.63 0.62 0.24 116.57 118.40 2wh2 h LYS 14 Ca -0.10 -0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 59.67 2wh2 h LYS 14 Cb 0.78 -0.10 0.00 0.00 -0.60 0.00 0.00 32.23 32.32 2wh2 h LYS 14 CO 0.17 0.28 -0.01 1.15 -3.45 0.00 0.00 179.45 177.59 2wh2 h THR 15 N 0.44 1.21 -0.42 1.00 2.02 -0.44 -3.38 112.91 113.33 2wh2 h THR 15 Ca 0.49 -1.77 -0.09 0.00 0.77 0.00 0.00 66.41 65.81 2wh2 h THR 15 Cb 0.83 2.22 -0.05 0.00 -1.74 0.00 0.00 68.15 69.41 2wh2 h THR 15 CO -0.46 0.39 0.06 1.41 0.37 0.00 0.00 175.52 177.28 2wh2 n HIS 16 N -4.71 1.45 -0.94 3.16 8.25 -0.67 -4.83 115.22 116.93 2wh2 n HIS 16 Ca -0.07 -1.08 -0.29 0.00 -0.26 0.00 0.00 57.72 56.02 2wh2 n HIS 16 Cb 0.32 -0.46 0.20 0.00 1.12 0.00 0.00 29.99 31.17 2wh2 n HIS 16 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 2wh2 s GLY 17 N -1.73 1.56 0.01 -1.41 0.00 0.84 -4.29 107.32 102.29 2wh2 s GLY 17 Ca 0.47 -0.25 -0.21 0.00 0.00 0.00 0.00 44.72 44.73 2wh2 s GLY 17 CO 0.09 0.39 1.23 -2.75 0.00 0.00 0.00 173.10 172.06 2wh2 h PHE 18 N -2.15 0.41 -0.32 1.90 3.57 -1.96 -0.44 116.94 117.95 2wh2 h PHE 18 Ca -0.57 -0.16 -0.06 0.00 3.53 0.00 0.00 57.97 60.71 2wh2 h PHE 18 Cb 1.33 -0.07 -0.02 0.00 2.79 0.00 0.00 35.95 39.98 2wh2 h PHE 18 CO 0.29 0.85 -0.06 0.00 -2.23 0.00 0.00 178.31 177.17 2wh2 h ARG 19 N -0.16 0.51 -0.01 1.11 3.08 -1.93 -0.45 114.38 116.54 2wh2 h ARG 19 Ca -0.01 -0.13 -0.00 0.00 0.07 0.00 0.00 59.98 59.92 2wh2 h ARG 19 Cb 0.85 -0.07 -0.00 0.00 0.08 0.00 0.00 29.97 30.84 2wh2 h ARG 19 CO 0.05 0.58 0.00 0.00 -1.07 0.00 0.00 179.97 179.54 2wh2 h ALA 20 N 1.46 0.01 0.04 0.04 0.00 -1.84 -2.52 119.26 116.45 2wh2 h ALA 20 Ca 0.10 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 54.92 2wh2 h ALA 20 Cb 0.40 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 2wh2 h ALA 20 CO 0.02 -0.39 -0.15 0.00 0.00 0.00 0.00 179.25 178.74 2wh2 h ARG 21 N -0.20 -0.25 -0.97 0.00 2.47 -0.70 -2.83 114.38 111.90 2wh2 h ARG 21 Ca 0.00 0.02 0.26 0.00 -1.26 0.00 0.00 59.98 59.00 2wh2 h ARG 21 Cb 0.21 0.06 -0.13 0.00 -1.65 0.00 0.00 29.97 28.45 2wh2 h ARG 21 CO -0.00 -0.17 0.51 0.52 0.56 0.00 0.00 179.97 181.40 2wh2 h MET 22 N -0.26 0.42 -0.00 0.04 2.86 -0.96 -2.81 114.93 114.22 2wh2 h MET 22 Ca 0.04 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 2wh2 h MET 22 Cb 0.30 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 31.87 2wh2 h MET 22 CO -0.11 0.28 -0.01 0.00 1.06 0.00 0.00 176.91 178.13 2wh2 h ARG 23 N 0.43 -0.01 -7.01 1.72 2.47 -1.18 -3.43 114.38 107.38 2wh2 h ARG 23 Ca 0.65 0.00 -0.47 0.00 -1.26 0.00 0.00 59.98 58.90 2wh2 h ARG 23 Cb 1.32 0.00 0.01 0.00 -1.65 0.00 0.00 29.97 29.65 2wh2 h ARG 23 CO -0.54 -0.01 0.38 -0.08 0.56 0.00 0.00 179.97 180.29 2wh2 s THR 24 N -3.04 3.91 0.18 2.04 -1.32 -1.20 -4.94 115.64 111.28 2wh2 s THR 24 Ca -0.00 1.34 0.34 0.00 -1.21 0.00 0.00 61.69 62.16 2wh2 s THR 24 Cb 0.00 -3.63 0.36 0.00 -1.51 0.00 0.00 72.50 67.72 2wh2 s THR 24 CO 0.01 -0.11 2.04 1.55 -2.21 0.00 0.00 174.62 175.89 2wh2 h PRO 25 N 2.18 0.00 0.00 7.08 0.13 -1.85 -2.61 132.00 136.93 2wh2 h PRO 25 Ca -0.49 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.64 2wh2 h PRO 25 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 2wh2 h PRO 25 CO 0.61 0.00 -0.00 0.78 -0.23 0.00 0.00 178.00 179.16 2wh2 h GLY 26 N 0.88 -0.00 1.17 1.56 0.00 -1.92 -3.11 103.07 101.65 2wh2 h GLY 26 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 47.33 47.37 2wh2 h GLY 26 CO 0.00 -0.00 0.47 -1.33 0.00 0.00 0.00 176.54 175.68 2wh2 h GLY 27 N -0.93 0.99 0.94 4.60 0.00 -1.56 -1.50 103.07 105.62 2wh2 h GLY 27 Ca -0.00 -0.34 -0.00 0.00 0.00 0.00 0.00 47.33 46.99 2wh2 h GLY 27 CO 0.00 0.29 0.12 3.21 0.00 0.00 0.00 176.54 180.16 2wh2 h ARG 28 N 0.86 0.30 0.00 4.80 3.08 -1.20 -0.94 114.38 121.28 2wh2 h ARG 28 Ca 0.29 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.28 2wh2 h ARG 28 Cb 0.07 -0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.06 2wh2 h ARG 28 CO -0.08 0.29 -0.09 -0.22 -1.07 0.00 0.00 179.97 178.80 2wh2 h LYS 29 N 0.24 0.00 -0.22 0.04 3.64 -1.30 0.55 116.57 119.52 2wh2 h LYS 29 Ca 0.08 0.00 -0.15 0.00 -1.27 0.00 0.00 60.65 59.31 2wh2 h LYS 29 Cb 0.07 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.89 2wh2 h LYS 29 CO -0.01 0.09 -0.48 0.28 -2.27 0.00 0.00 179.45 177.05 2wh2 h VAL 30 N 0.00 1.31 0.07 2.00 2.07 -0.28 0.10 116.25 121.52 2wh2 h VAL 30 Ca -0.00 -1.69 -0.00 0.00 0.82 0.00 0.00 66.70 65.83 2wh2 h VAL 30 Cb 0.18 1.65 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 2wh2 h VAL 30 CO 0.01 0.53 -0.03 -0.07 0.02 0.00 0.00 177.57 178.03 2wh2 h LEU 31 N 0.47 -0.08 -0.88 2.57 3.38 0.42 -2.15 115.31 119.03 2wh2 h LEU 31 Ca 0.02 -0.47 0.21 0.00 0.09 0.00 0.00 57.88 57.73 2wh2 h LEU 31 Cb 1.01 0.02 -0.12 0.00 0.09 0.00 0.00 40.66 41.66 2wh2 h LEU 31 CO 0.09 0.46 0.38 0.50 0.09 0.00 0.00 178.44 179.97 2wh2 h LYS 32 N -0.66 0.40 -0.52 1.13 3.64 0.15 0.22 116.57 120.93 2wh2 h LYS 32 Ca -0.01 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 59.28 2wh2 h LYS 32 Cb 0.55 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.26 2wh2 h LYS 32 CO 0.02 0.27 0.08 -0.09 -2.27 0.00 0.00 179.45 177.46 2wh2 h ARG 33 N 0.42 0.87 -0.15 1.90 2.43 -0.76 -2.41 114.38 116.67 2wh2 h ARG 33 Ca 0.54 -0.23 -0.15 0.00 -0.81 0.00 0.00 59.98 59.33 2wh2 h ARG 33 Cb 1.00 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.45 2wh2 h ARG 33 CO -0.51 0.85 -0.50 0.00 -1.51 0.00 0.00 179.97 178.30 2wh2 h ARG 34 N 0.75 0.61 -0.19 0.20 3.08 -0.34 -2.16 114.38 116.33 2wh2 h ARG 34 Ca 0.16 -0.45 -0.02 0.00 0.07 0.00 0.00 59.98 59.73 2wh2 h ARG 34 Cb 0.40 0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.52 2wh2 h ARG 34 CO 0.01 1.07 0.00 -0.09 -1.07 0.00 0.00 179.97 179.90 2wh2 h ARG 35 N 0.26 0.27 0.00 0.04 2.43 -0.67 -1.84 114.38 114.87 2wh2 h ARG 35 Ca -0.02 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.11 2wh2 h ARG 35 Cb 1.12 -0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 30.63 2wh2 h ARG 35 CO 0.11 0.29 -0.22 0.37 -1.51 0.00 0.00 179.97 179.01 2wh2 h GLN 36 N 0.27 0.00 0.00 0.20 4.15 -1.30 -3.21 115.11 115.21 2wh2 h GLN 36 Ca 0.06 0.00 -0.12 0.00 0.77 0.00 0.00 58.65 59.36 2wh2 h GLN 36 Cb 0.18 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.85 2wh2 h GLN 36 CO 0.00 0.01 -0.75 -0.22 -1.93 0.00 0.00 178.83 175.94 2wh2 h LYS 37 N 0.00 0.00 -0.05 1.69 3.64 -0.69 -3.48 116.57 117.69 2wh2 h LYS 37 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2wh2 h LYS 37 Cb 1.01 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.83 2wh2 h LYS 37 CO 0.00 0.46 0.00 0.41 -2.27 0.00 0.00 179.45 178.05 2wh2 n GLY 38 N 1.27 1.50 3.76 5.01 0.00 -0.83 -5.06 105.19 110.85 2wh2 n GLY 38 Ca -0.01 -0.15 -0.41 0.00 0.00 0.00 0.00 46.02 45.45 2wh2 n GLY 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wh2 s ARG 39 N -1.37 4.45 0.34 1.61 1.81 -0.97 -4.92 118.95 119.90 2wh2 s ARG 39 Ca 0.00 2.07 0.17 0.00 -1.72 0.00 0.00 55.73 56.25 2wh2 s ARG 39 Cb 0.00 -3.12 0.51 0.00 -0.45 0.00 0.00 34.95 31.88 2wh2 s ARG 39 CO 0.00 -0.07 1.65 -1.49 -0.68 0.00 0.00 175.30 174.71 2wh2 h TRP 40 N 3.78 0.00 -3.62 -0.53 4.06 -1.97 -3.40 115.95 114.26 2wh2 h TRP 40 Ca -0.48 0.00 -0.63 0.00 2.06 0.00 0.00 58.89 59.84 2wh2 h TRP 40 Cb 1.22 0.00 -0.39 0.00 -1.00 0.00 0.00 29.16 28.99 2wh2 h TRP 40 CO 0.58 0.43 -0.77 1.03 -3.56 0.00 0.00 178.44 176.15 2wh2 s ARG 41 N -3.43 1.56 0.02 0.49 0.52 -1.26 -5.01 118.95 111.84 2wh2 s ARG 41 Ca 0.01 -1.31 -0.24 0.00 -0.52 0.00 0.00 55.73 53.67 2wh2 s ARG 41 Cb 0.10 -2.73 -0.13 0.00 0.52 0.00 0.00 34.95 32.71 2wh2 s ARG 41 CO 0.71 -0.74 1.13 -0.07 0.02 0.00 0.00 175.30 176.34 2wh2 h LEU 42 N 7.85 -0.74-10.35 2.53 3.38 -1.94 -3.44 115.31 112.59 2wh2 h LEU 42 Ca -0.14 0.03 -0.45 0.00 0.09 0.00 0.00 57.88 57.41 2wh2 h LEU 42 Cb 1.04 0.19 0.02 0.00 0.09 0.00 0.00 40.66 42.01 2wh2 h LEU 42 CO 0.46 -0.43 -0.16 0.28 0.09 0.00 0.00 178.44 178.68 2wh2 s THR 43 N -4.54 3.98 0.61 0.22 -1.32 -1.26 -4.98 115.64 108.35 2wh2 s THR 43 Ca -0.13 -0.64 -0.18 0.00 -1.21 0.00 0.00 61.69 59.54 2wh2 s THR 43 Cb 0.01 -3.45 -0.03 0.00 -1.51 0.00 0.00 72.50 67.53 2wh2 s THR 43 CO 0.38 -0.27 1.16 -2.84 -2.21 0.00 0.00 174.62 170.83 2wh2 s PRO 44 N -4.46 2.98 -0.13 7.08 0.02 -1.26 -5.00 135.00 134.22 2wh2 s PRO 44 Ca 0.48 1.65 -0.24 0.00 0.02 0.00 0.00 61.00 62.90 2wh2 s PRO 44 Cb -0.10 -1.95 -0.02 0.00 0.02 0.00 0.00 34.50 32.45 2wh2 s PRO 44 CO 0.36 -1.16 0.78 0.00 -0.33 0.00 0.00 177.00 176.65 2wh2 s ALA 45 N -1.86 3.45 -0.29 -1.55 0.00 -1.26 -5.02 121.76 115.23 2wh2 s ALA 45 Ca 0.73 0.05 -0.13 0.00 0.00 0.00 0.00 51.96 52.61 2wh2 s ALA 45 Cb -0.26 -3.12 0.13 0.00 0.00 0.00 0.00 23.12 19.86 2wh2 s ALA 45 CO 0.34 -0.46 0.76 0.08 0.00 0.00 0.00 175.76 176.48 2wh2 s VAL 46 N 1.67 -0.56 0.39 0.00 1.01 -1.26 -5.13 120.40 116.53 2wh2 s VAL 46 Ca 0.38 0.00 0.04 0.00 0.00 0.00 0.00 61.98 62.40 2wh2 s VAL 46 Cb -0.17 -1.00 -0.02 0.00 0.00 0.00 0.00 36.38 35.19 2wh2 s VAL 46 CO 0.15 0.00 0.15 -2.11 0.00 0.00 0.00 175.10 173.29 2wh2 n ARG 47 N 4.90 0.57 -4.71 2.72 -4.01 -1.26 -5.08 116.66 109.80 2wh2 n ARG 47 Ca -0.14 -3.36 -0.33 0.00 -1.04 0.00 0.00 57.85 52.98 2wh2 n ARG 47 Cb 0.53 1.90 -0.07 0.00 -3.04 0.00 0.00 32.46 31.78 2wh2 n ARG 47 CO 0.00 0.00 0.00 0.15 -3.04 0.00 0.00 177.63 174.74 2wh2 s LYS 48 N -3.50 2.22 0.00 2.89 -0.14 -1.26 -5.07 119.74 114.88 2wh2 s LYS 48 Ca 0.22 -2.41 0.00 0.00 -1.36 0.00 0.00 55.97 52.42 2wh2 s LYS 48 Cb 0.01 -1.56 0.00 0.00 -1.68 0.00 0.00 37.83 34.60 2wh2 s LYS 48 CO 0.15 -0.41 0.00 -2.13 -0.76 0.00 0.00 175.35 172.20