#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3he4 s VAL 10 N 0.00 0.11 0.00 5.15 0.11 -1.26 -5.09 120.40 119.42 3he4 s VAL 10 Ca 0.00 -0.88 -0.08 0.00 -2.93 0.00 0.00 61.98 58.09 3he4 s VAL 10 Cb 0.00 -0.62 -0.04 0.00 -1.53 0.00 0.00 36.38 34.18 3he4 s VAL 10 CO 0.00 -0.49 0.84 0.00 -3.33 0.00 0.00 175.10 172.13 3he4 h ALA 11 N 4.02 -0.80 -2.72 1.54 0.00 -2.14 -3.45 119.26 115.70 3he4 h ALA 11 Ca -0.32 -0.06 -0.63 0.00 0.00 0.00 0.00 54.91 53.90 3he4 h ALA 11 Cb 1.19 0.11 -0.05 0.00 0.00 0.00 0.00 17.79 19.04 3he4 h ALA 11 CO 0.45 -0.78 -0.40 0.71 0.00 0.00 0.00 179.25 179.22 3he4 s TYR 12 N -3.12 3.58 0.02 0.00 2.02 -1.26 -5.10 117.35 113.49 3he4 s TYR 12 Ca -0.04 0.55 0.06 0.00 -0.37 0.00 0.00 57.07 57.27 3he4 s TYR 12 Cb 0.00 -1.97 -0.02 0.00 -0.40 0.00 0.00 41.96 39.57 3he4 s TYR 12 CO 0.13 0.63 -0.19 0.15 -1.57 0.00 0.00 175.55 174.70 3he4 s LYS 13 N -1.68 1.37 0.35 -0.62 1.02 -1.26 -5.12 119.74 113.80 3he4 s LYS 13 Ca 0.26 -0.80 -0.28 0.00 0.02 0.00 0.00 55.97 55.17 3he4 s LYS 13 Cb -0.13 -1.40 -0.12 0.00 -0.52 0.00 0.00 37.83 35.66 3he4 s LYS 13 CO 0.15 0.37 1.36 1.28 -0.92 0.00 0.00 175.35 177.59 3he4 n LEU 14 N 2.17 3.94 -4.77 3.17 4.77 -1.26 -4.96 117.00 120.08 3he4 n LEU 14 Ca -0.16 1.21 -0.39 0.00 -0.03 0.00 0.00 56.01 56.64 3he4 n LEU 14 Cb 0.54 -1.53 -0.00 0.00 -2.33 0.00 0.00 43.42 40.10 3he4 n LEU 14 CO 0.23 -0.27 0.92 -0.54 -1.33 0.00 0.00 177.39 176.40 3he4 s LYS 15 N -1.88 3.84 0.19 3.23 1.02 -1.26 -4.92 119.74 119.96 3he4 s LYS 15 Ca 0.55 2.04 -0.12 0.00 0.02 0.00 0.00 55.97 58.46 3he4 s LYS 15 Cb -0.54 -2.62 0.17 0.00 -0.52 0.00 0.00 37.83 34.33 3he4 s LYS 15 CO 0.62 -0.56 1.78 1.49 -0.92 0.00 0.00 175.35 177.76 3he4 h GLU 16 N 2.40 0.48 0.02 1.68 4.57 -2.00 -1.93 114.58 119.80 3he4 h GLU 16 Ca -0.50 -0.03 0.03 0.00 -1.18 0.00 0.00 59.36 57.69 3he4 h GLU 16 Cb 1.25 -0.11 -0.05 0.00 -0.16 0.00 0.00 28.75 29.68 3he4 h GLU 16 CO 0.61 0.32 -0.39 -0.97 -1.18 0.00 0.00 179.01 177.40 3he4 h ASN 17 N 0.49 -1.17 -0.82 1.04 -0.73 -2.00 -1.37 115.58 111.03 3he4 h ASN 17 Ca 0.25 0.14 0.12 0.00 1.87 0.00 0.00 56.30 58.68 3he4 h ASN 17 Cb 0.19 0.46 -0.06 0.00 0.27 0.00 0.00 38.32 39.18 3he4 h ASN 17 CO -0.19 -0.44 0.53 0.00 -0.37 0.00 0.00 177.43 176.96 3he4 h ALA 18 N 0.03 1.81 -0.13 1.57 0.00 -1.87 -1.50 119.26 119.18 3he4 h ALA 18 Ca 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 3he4 h ALA 18 Cb 0.63 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 3he4 h ALA 18 CO -0.29 -0.00 -0.06 0.87 0.00 0.00 0.00 179.25 179.76 3he4 h LYS 19 N 0.69 0.26 -0.97 0.00 1.57 -0.81 -2.56 116.57 114.75 3he4 h LYS 19 Ca 0.39 -0.12 0.02 0.00 -1.87 0.00 0.00 60.65 59.07 3he4 h LYS 19 Cb 0.57 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.82 3he4 h LYS 19 CO -0.16 0.60 0.64 -0.07 -0.57 0.00 0.00 179.45 179.90 3he4 h LEU 20 N -0.08 1.10 -1.11 2.94 3.38 -0.59 -1.31 115.31 119.64 3he4 h LEU 20 Ca 0.03 -0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 3he4 h LEU 20 Cb 0.53 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 3he4 h LEU 20 CO 0.02 0.79 0.45 -0.33 0.09 0.00 0.00 178.44 179.45 3he4 h GLU 21 N 1.29 1.06 -0.06 1.13 5.08 -1.27 -0.50 114.58 121.32 3he4 h GLU 21 Ca 0.36 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.62 3he4 h GLU 21 Cb -0.12 -0.22 -0.00 0.00 0.50 0.00 0.00 28.75 28.91 3he4 h GLU 21 CO -0.09 0.76 0.03 -0.97 -1.00 0.00 0.00 179.01 177.75 3he4 h ASN 22 N 1.07 0.08 -0.81 1.42 -0.73 -0.84 -0.53 115.58 115.25 3he4 h ASN 22 Ca 0.28 -0.08 -0.02 0.00 1.87 0.00 0.00 56.30 58.36 3he4 h ASN 22 Cb -0.01 -0.02 -0.04 0.00 0.27 0.00 0.00 38.32 38.52 3he4 h ASN 22 CO -0.05 0.13 0.45 0.40 -0.37 0.00 0.00 177.43 177.99 3he4 h ILE 23 N 0.02 1.24 -0.18 2.57 2.04 -0.96 0.12 117.51 122.35 3he4 h ILE 23 Ca 0.02 -0.59 0.03 0.00 1.00 0.00 0.00 64.86 65.32 3he4 h ILE 23 Cb 0.07 0.16 -0.03 0.00 -0.74 0.00 0.00 36.82 36.28 3he4 h ILE 23 CO -0.00 0.27 -0.01 0.58 0.00 0.00 0.00 178.15 178.99 3he4 h VAL 24 N 1.12 0.86 -0.50 1.67 2.07 -0.88 0.14 116.25 120.74 3he4 h VAL 24 Ca 0.28 -0.02 0.01 0.00 0.82 0.00 0.00 66.70 67.80 3he4 h VAL 24 Cb 0.03 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.58 3he4 h VAL 24 CO -0.05 0.01 0.32 0.00 0.02 0.00 0.00 177.57 177.87 3he4 h ALA 25 N 1.16 0.63 0.18 1.67 0.00 -0.37 0.37 119.26 122.90 3he4 h ALA 25 Ca 0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 3he4 h ALA 25 Cb 0.11 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.72 3he4 h ALA 25 CO -0.15 0.05 -0.09 -0.09 0.00 0.00 0.00 179.25 178.98 3he4 h ARG 26 N 0.65 -0.23 -0.57 0.00 2.43 -0.49 -2.29 114.38 113.88 3he4 h ARG 26 Ca 0.19 0.02 0.03 0.00 -0.81 0.00 0.00 59.98 59.40 3he4 h ARG 26 Cb -0.05 0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 29.52 3he4 h ARG 26 CO -0.05 -0.12 0.35 -0.07 -1.51 0.00 0.00 179.97 178.57 3he4 h LEU 27 N -0.29 0.56 -0.64 3.80 3.38 -0.51 -0.67 115.31 120.95 3he4 h LEU 27 Ca -0.02 0.00 0.04 0.00 0.09 0.00 0.00 57.88 57.99 3he4 h LEU 27 Cb 0.22 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.81 3he4 h LEU 27 CO 0.04 0.40 0.38 -0.33 0.09 0.00 0.00 178.44 179.02 3he4 h GLU 28 N 0.68 0.71 -0.49 1.13 5.08 -0.88 -1.30 114.58 119.53 3he4 h GLU 28 Ca 0.23 -0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.46 3he4 h GLU 28 Cb 0.02 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 3he4 h GLU 28 CO -0.10 0.47 -0.05 -0.97 -1.00 0.00 0.00 179.01 177.37 3he4 h ASN 29 N 0.73 0.88 -0.27 1.42 -0.00 -0.96 -1.62 115.58 115.78 3he4 h ASN 29 Ca 0.27 -0.33 0.06 0.00 -0.00 0.00 0.00 56.30 56.29 3he4 h ASN 29 Cb 0.07 -0.24 -0.06 0.00 -0.00 0.00 0.00 38.32 38.09 3he4 h ASN 29 CO -0.13 1.00 -0.11 0.44 -0.00 0.00 0.00 177.43 178.64 3he4 h ASP 30 N 0.74 -0.38 -0.97 1.15 5.19 -0.77 -1.70 116.42 119.69 3he4 h ASP 30 Ca 0.13 0.10 0.01 0.00 -0.62 0.00 0.00 57.03 56.65 3he4 h ASP 30 Cb 0.58 0.22 -0.05 0.00 0.18 0.00 0.00 39.33 40.26 3he4 h ASP 30 CO 0.03 -0.14 0.64 0.78 -3.12 0.00 0.00 179.24 177.44 3he4 h ASN 31 N -0.07 1.11 0.39 6.45 2.35 -1.05 0.12 115.58 124.89 3he4 h ASN 31 Ca 0.14 -0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 3he4 h ASN 31 Cb 0.27 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.35 3he4 h ASN 31 CO -0.31 0.80 -0.30 0.00 -1.65 0.00 0.00 177.43 175.97 3he4 h ALA 32 N 1.36 -0.69 -0.41 -0.83 0.00 -0.90 0.10 119.26 117.89 3he4 h ALA 32 Ca 0.36 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 55.10 3he4 h ALA 32 Cb -0.15 0.41 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 3he4 h ALA 32 CO -0.08 -0.92 0.06 -0.91 0.00 0.00 0.00 179.25 177.41 3he4 h ASN 33 N -0.69 0.57 0.11 0.00 2.35 -1.04 -1.41 115.58 115.47 3he4 h ASN 33 Ca -0.03 -0.10 -0.09 0.00 -0.55 0.00 0.00 56.30 55.53 3he4 h ASN 33 Cb 0.60 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.80 3he4 h ASN 33 CO -0.01 0.60 -0.29 -0.07 -1.65 0.00 0.00 177.43 176.01 3he4 h LEU 34 N 0.60 0.29 -0.42 1.61 3.38 -0.51 -0.76 115.31 119.50 3he4 h LEU 34 Ca 0.13 -0.10 -0.17 0.00 0.09 0.00 0.00 57.88 57.84 3he4 h LEU 34 Cb 0.29 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.95 3he4 h LEU 34 CO 0.00 0.58 -0.47 -0.33 0.09 0.00 0.00 178.44 178.32 3he4 h GLU 35 N 0.26 0.80 -0.55 1.13 5.08 -0.02 -1.85 114.58 119.43 3he4 h GLU 35 Ca 0.04 -0.46 -0.09 0.00 -1.00 0.00 0.00 59.36 57.84 3he4 h GLU 35 Cb 0.65 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.92 3he4 h GLU 35 CO 0.05 1.09 -0.01 0.87 -1.00 0.00 0.00 179.01 180.01 3he4 h LYS 36 N 0.64 0.96 -0.17 2.33 1.57 -1.03 -0.73 116.57 120.14 3he4 h LYS 36 Ca 0.03 -0.29 -0.00 0.00 -1.87 0.00 0.00 60.65 58.52 3he4 h LYS 36 Cb 1.05 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.26 3he4 h LYS 36 CO 0.10 0.96 0.10 -0.44 -0.57 0.00 0.00 179.45 179.60 3he4 h ASP 37 N 0.88 0.20 -0.33 0.86 3.32 -1.04 -1.72 116.42 118.58 3he4 h ASP 37 Ca 0.16 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.16 3he4 h ASP 37 Cb 0.53 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 40.02 3he4 h ASP 37 CO 0.03 0.17 0.16 0.40 -1.72 0.00 0.00 179.24 178.28 3he4 h ILE 38 N 0.21 1.16 -0.95 0.35 2.04 -1.16 -1.10 117.51 118.05 3he4 h ILE 38 Ca 0.06 -0.46 0.03 0.00 1.00 0.00 0.00 64.86 65.49 3he4 h ILE 38 Cb 0.01 0.85 -0.06 0.00 -0.74 0.00 0.00 36.82 36.89 3he4 h ILE 38 CO -0.01 0.17 0.62 0.00 0.00 0.00 0.00 178.15 178.93 3he4 h ALA 39 N 1.01 1.26 -0.21 1.87 0.00 -1.02 0.22 119.26 122.39 3he4 h ALA 39 Ca 0.11 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.84 3he4 h ALA 39 Cb 0.12 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 3he4 h ALA 39 CO -0.01 0.51 -0.45 -0.91 0.00 0.00 0.00 179.25 178.38 3he4 h ASN 40 N 1.21 0.57 -0.28 0.00 2.35 -1.05 -0.75 115.58 117.62 3he4 h ASN 40 Ca 0.38 -0.27 -0.05 0.00 -0.55 0.00 0.00 56.30 55.81 3he4 h ASN 40 Cb -0.01 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.19 3he4 h ASN 40 CO -0.12 0.94 -0.01 -0.07 -1.65 0.00 0.00 177.43 176.52 3he4 h LEU 41 N 0.43 0.50 -1.12 1.61 3.38 -0.54 -0.63 115.31 118.93 3he4 h LEU 41 Ca 0.03 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.67 3he4 h LEU 41 Cb 0.96 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.54 3he4 h LEU 41 CO 0.09 0.70 0.44 -0.33 0.09 0.00 0.00 178.44 179.42 3he4 h GLU 42 N 0.29 1.04 0.18 1.13 5.08 -0.46 0.33 114.58 122.17 3he4 h GLU 42 Ca 0.08 -0.10 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 3he4 h GLU 42 Cb 0.45 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.49 3he4 h GLU 42 CO 0.02 0.75 -0.09 0.87 -1.00 0.00 0.00 179.01 179.55 3he4 h LYS 43 N 1.05 -0.24 -0.49 2.33 1.79 -0.97 -1.75 116.57 118.29 3he4 h LYS 43 Ca 0.27 0.02 0.06 0.00 -2.18 0.00 0.00 60.65 58.82 3he4 h LYS 43 Cb -0.01 0.05 -0.05 0.00 -1.58 0.00 0.00 32.23 30.64 3he4 h LYS 43 CO -0.05 -0.14 0.20 -0.44 -1.08 0.00 0.00 179.45 177.94 3he4 h ASP 44 N -0.27 0.24 -0.27 0.86 3.32 -0.44 -2.13 116.42 117.74 3he4 h ASP 44 Ca -0.03 0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 3he4 h ASP 44 Cb 0.21 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 3he4 h ASP 44 CO 0.04 0.17 0.11 0.40 -1.72 0.00 0.00 179.24 178.24 3he4 h ILE 45 N 0.40 1.17 -0.60 0.35 2.04 -0.93 -0.22 117.51 119.71 3he4 h ILE 45 Ca 0.23 -0.52 0.12 0.00 1.00 0.00 0.00 64.86 65.69 3he4 h ILE 45 Cb 0.21 1.02 -0.11 0.00 -0.74 0.00 0.00 36.82 37.20 3he4 h ILE 45 CO -0.21 0.18 -0.10 0.00 0.00 0.00 0.00 178.15 178.01 3he4 h ALA 46 N 0.95 0.46 0.00 1.87 0.00 -1.01 0.42 119.26 121.96 3he4 h ALA 46 Ca 0.09 0.22 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 3he4 h ALA 46 Cb 0.17 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3he4 h ALA 46 CO -0.01 -0.42 -0.00 -0.91 0.00 0.00 0.00 179.25 177.91 3he4 h ASN 47 N 0.03 -0.00 -0.54 0.00 2.35 -1.17 -2.96 115.58 113.29 3he4 h ASN 47 Ca 0.30 -0.14 0.03 0.00 -0.55 0.00 0.00 56.30 55.93 3he4 h ASN 47 Cb 0.47 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.80 3he4 h ASN 47 CO -0.59 0.14 0.31 -0.07 -1.65 0.00 0.00 177.43 175.58 3he4 h LEU 48 N -0.15 0.50 -1.34 1.61 3.38 -0.11 -1.69 115.31 117.52 3he4 h LEU 48 Ca -0.00 0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.05 3he4 h LEU 48 Cb 0.15 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 40.75 3he4 h LEU 48 CO 0.00 0.35 0.50 -0.33 0.09 0.00 0.00 178.44 179.05 3he4 h GLU 49 N 0.62 0.76 -0.03 1.13 5.08 -0.17 -0.25 114.58 121.73 3he4 h GLU 49 Ca 0.22 -0.05 -0.21 0.00 -1.00 0.00 0.00 59.36 58.32 3he4 h GLU 49 Cb 0.04 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.12 3he4 h GLU 49 CO -0.11 0.50 -0.86 0.07 -1.00 0.00 0.00 179.01 177.62 3he4 h ARG 50 N 0.79 0.40 0.00 2.33 0.11 -1.32 -2.98 114.38 113.71 3he4 h ARG 50 Ca 0.33 -0.40 -0.01 0.00 0.10 0.00 0.00 59.98 60.00 3he4 h ARG 50 Cb 0.28 0.10 -0.00 0.00 1.11 0.00 0.00 29.97 31.46 3he4 h ARG 50 CO -0.11 1.06 -0.07 -0.44 0.10 0.00 0.00 179.97 180.50 3he4 h ASP 51 N 0.25 0.00 0.69 0.08 5.19 -0.13 -1.46 116.42 121.03 3he4 h ASP 51 Ca -0.06 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.35 3he4 h ASP 51 Cb 1.48 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.99 3he4 h ASP 51 CO 0.15 0.07 -0.89 1.33 -3.12 0.00 0.00 179.24 176.78 3he4 n VAL 52 N -3.96 0.31 1.61 -1.35 0.24 -0.70 -5.09 118.33 109.39 3he4 n VAL 52 Ca -0.03 -0.31 0.14 0.00 -2.04 0.00 0.00 64.34 62.11 3he4 n VAL 52 Cb 0.16 -0.02 0.62 0.00 -1.47 0.00 0.00 33.84 33.12 3he4 n VAL 52 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69