#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bsu s PHE 28 N 0.00 2.87 -0.35 2.03 0.08 0.49 -4.70 117.98 118.41 3bsu s PHE 28 Ca 0.00 -1.08 -0.21 0.00 0.12 0.00 0.00 56.93 55.76 3bsu s PHE 28 Cb 0.00 -2.00 0.00 0.00 -0.57 0.00 0.00 43.02 40.46 3bsu s PHE 28 CO 0.00 -0.56 0.64 0.71 -0.10 0.00 0.00 175.22 175.92 3bsu s TYR 29 N 1.19 3.16 -0.24 0.36 1.51 0.97 0.39 117.35 124.69 3bsu s TYR 29 Ca 0.02 0.39 -0.10 0.00 -1.01 0.00 0.00 57.07 56.36 3bsu s TYR 29 Cb -0.14 -3.13 -0.05 0.00 -0.11 0.00 0.00 41.96 38.52 3bsu s TYR 29 CO -0.04 -0.61 0.16 0.00 -1.11 0.00 0.00 175.55 173.94 3bsu s ALA 30 N 2.72 3.61 -0.33 3.71 0.00 -0.18 0.09 121.76 131.38 3bsu s ALA 30 Ca 0.25 -0.88 0.02 0.00 0.00 0.00 0.00 51.96 51.35 3bsu s ALA 30 Cb -0.14 -2.31 0.08 0.00 0.00 0.00 0.00 23.12 20.75 3bsu s ALA 30 CO 0.15 -0.18 0.03 0.08 0.00 0.00 0.00 175.76 175.84 3bsu s VAL 31 N 1.02 2.52 -0.28 0.00 1.01 -0.64 0.08 120.40 124.12 3bsu s VAL 31 Ca 0.07 -1.99 0.21 0.00 0.00 0.00 0.00 61.98 60.28 3bsu s VAL 31 Cb -0.13 -2.69 0.09 0.00 0.00 0.00 0.00 36.38 33.65 3bsu s VAL 31 CO 0.04 -0.40 1.22 0.08 0.00 0.00 0.00 175.10 176.04 3bsu h ARG 32 N 7.78 0.00 -2.88 2.72 0.11 -1.23 -2.60 114.38 118.28 3bsu h ARG 32 Ca -0.12 0.00 -0.23 0.00 0.10 0.00 0.00 59.98 59.73 3bsu h ARG 32 Cb 1.04 0.00 -0.33 0.00 1.11 0.00 0.00 29.97 31.78 3bsu h ARG 32 CO 0.54 0.08 -0.55 0.50 0.10 0.00 0.00 179.97 180.64 3bsu s ARG 33 N -3.23 0.13 0.00 0.08 3.52 -1.01 -4.93 118.95 113.52 3bsu s ARG 33 Ca 0.02 0.71 0.00 0.00 -0.13 0.00 0.00 55.73 56.33 3bsu s ARG 33 Cb 0.08 -0.10 0.00 0.00 -1.56 0.00 0.00 34.95 33.37 3bsu s ARG 33 CO 0.75 -0.30 0.00 0.41 -0.81 0.00 0.00 175.30 175.35 3bsu n GLY 34 N 5.35 -1.18 0.41 8.12 0.00 -1.26 -1.68 105.19 114.94 3bsu n GLY 34 Ca -0.06 -0.82 -0.15 0.00 0.00 0.00 0.00 46.02 44.99 3bsu n GLY 34 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3bsu h ARG 35 N 0.00 -0.72 -4.36 1.61 3.08 -1.38 -3.39 114.38 109.22 3bsu h ARG 35 Ca 0.00 0.05 -0.60 0.00 0.07 0.00 0.00 59.98 59.50 3bsu h ARG 35 Cb 0.00 0.16 -0.38 0.00 0.08 0.00 0.00 29.97 29.83 3bsu h ARG 35 CO 0.00 -0.48 -0.79 0.21 -1.07 0.00 0.00 179.97 177.84 3bsu s LYS 36 N -5.94 1.67 0.70 0.04 2.20 -1.26 -5.10 119.74 112.05 3bsu s LYS 36 Ca -0.17 -0.87 -0.11 0.00 -0.36 0.00 0.00 55.97 54.46 3bsu s LYS 36 Cb 0.06 -2.45 0.01 0.00 -1.51 0.00 0.00 37.83 33.94 3bsu s LYS 36 CO 0.63 -0.53 1.06 0.95 -0.36 0.00 0.00 175.35 177.10 3bsu s THR 37 N 1.44 3.93 -4.81 3.43 -4.23 -1.26 -4.87 115.64 109.27 3bsu s THR 37 Ca -0.04 0.63 0.00 0.00 -1.18 0.00 0.00 61.69 61.10 3bsu s THR 37 Cb -0.18 -3.46 0.00 0.00 1.34 0.00 0.00 72.50 70.21 3bsu s THR 37 CO -0.07 -0.82 0.00 0.61 -0.54 0.00 0.00 174.62 173.80 3bsu n GLY 38 N -2.31 0.97 3.51 3.99 0.00 -0.98 -5.00 105.19 105.37 3bsu n GLY 38 Ca 0.07 -1.92 -0.33 0.00 0.00 0.00 0.00 46.02 43.83 3bsu n GLY 38 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bsu s VAL 39 N -1.96 3.39 0.14 1.61 1.01 -1.26 -1.63 120.40 121.71 3bsu s VAL 39 Ca 0.00 -0.59 0.06 0.00 0.00 0.00 0.00 61.98 61.46 3bsu s VAL 39 Cb 0.00 -2.38 -0.04 0.00 0.00 0.00 0.00 36.38 33.96 3bsu s VAL 39 CO 0.00 0.58 -0.14 -0.36 0.00 0.00 0.00 175.10 175.18 3bsu s PHE 40 N -0.59 1.50 -2.38 5.22 0.08 0.11 -4.93 117.98 116.99 3bsu s PHE 40 Ca 0.09 -0.57 0.26 0.00 0.12 0.00 0.00 56.93 56.83 3bsu s PHE 40 Cb -0.11 -0.76 0.72 0.00 -0.57 0.00 0.00 43.02 42.30 3bsu s PHE 40 CO 0.02 0.20 1.55 1.28 -0.10 0.00 0.00 175.22 178.17 3bsu n LEU 41 N 0.28 1.72 -3.81 -0.37 4.77 -1.26 -0.02 117.00 118.31 3bsu n LEU 41 Ca -0.13 -0.56 -0.12 0.00 -0.03 0.00 0.00 56.01 55.16 3bsu n LEU 41 Cb 0.58 -0.03 -0.09 0.00 -2.33 0.00 0.00 43.42 41.55 3bsu n LEU 41 CO 0.29 0.30 -0.06 0.42 -1.33 0.00 0.00 177.39 177.00 3bsu s THR 42 N -2.16 0.06 0.39 -5.08 -4.23 -1.26 -4.79 115.64 98.56 3bsu s THR 42 Ca 0.31 -0.52 0.06 0.00 -1.18 0.00 0.00 61.69 60.36 3bsu s THR 42 Cb 0.20 -0.52 0.27 0.00 1.34 0.00 0.00 72.50 73.79 3bsu s THR 42 CO 0.39 -0.28 2.03 -0.25 -0.54 0.00 0.00 174.62 175.97 3bsu h TRP 43 N 4.20 0.63 -0.45 3.99 -0.00 -1.95 -0.77 115.95 121.59 3bsu h TRP 43 Ca -0.30 0.02 0.06 0.00 -0.00 0.00 0.00 58.89 58.67 3bsu h TRP 43 Cb 1.18 -0.21 -0.05 0.00 -0.00 0.00 0.00 29.16 30.08 3bsu h TRP 43 CO 0.54 0.39 0.15 -0.97 -0.00 0.00 0.00 178.44 178.55 3bsu h ASN 44 N 0.67 0.15 0.54 2.65 -0.73 -1.99 0.12 115.58 116.98 3bsu h ASN 44 Ca 0.20 0.06 -0.26 0.00 1.87 0.00 0.00 56.30 58.17 3bsu h ASN 44 Cb -0.01 0.05 0.00 0.00 0.27 0.00 0.00 38.32 38.63 3bsu h ASN 44 CO -0.05 0.12 -1.14 -0.08 -0.37 0.00 0.00 177.43 175.90 3bsu h GLU 45 N 0.32 0.31 0.06 6.67 4.81 -1.89 -3.27 114.58 121.60 3bsu h GLU 45 Ca 0.21 -0.46 -0.00 0.00 -0.13 0.00 0.00 59.36 58.98 3bsu h GLU 45 Cb 0.22 0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.76 3bsu h GLU 45 CO -0.23 1.18 -0.03 0.00 -0.73 0.00 0.00 179.01 179.20 3bsu h ARG 47 N -0.09 0.00 0.00 0.00 0.11 -0.86 -0.87 114.38 112.67 3bsu h ARG 47 Ca -0.01 0.00 -0.04 0.00 0.10 0.00 0.00 59.98 60.04 3bsu h ARG 47 Cb 0.07 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.15 3bsu h ARG 47 CO 0.01 0.00 -0.17 0.00 0.10 0.00 0.00 179.97 179.92 3bsu h ALA 48 N 1.97 1.18 0.09 0.08 0.00 -1.52 -0.68 119.26 120.38 3bsu h ALA 48 Ca 0.00 -0.15 -0.31 0.00 0.00 0.00 0.00 54.91 54.45 3bsu h ALA 48 Cb 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 3bsu h ALA 48 CO -0.00 0.21 -1.68 1.96 0.00 0.00 0.00 179.25 179.74 3bsu h GLN 49 N 0.00 0.18 0.00 0.00 1.08 -1.25 -3.42 115.11 111.70 3bsu h GLN 49 Ca -0.00 -0.31 -0.26 0.00 -1.45 0.00 0.00 58.65 56.63 3bsu h GLN 49 Cb 0.50 0.12 -0.05 0.00 -0.05 0.00 0.00 27.48 28.00 3bsu h GLN 49 CO 0.02 0.98 -2.09 1.33 -0.95 0.00 0.00 178.83 178.12 3bsu n VAL 50 N -3.35 0.96 -1.86 -0.54 0.24 -1.14 -0.98 118.33 111.65 3bsu n VAL 50 Ca -0.20 -0.66 -0.42 0.00 -2.04 0.00 0.00 64.34 61.02 3bsu n VAL 50 Cb 1.04 -0.46 -0.03 0.00 -1.47 0.00 0.00 33.84 32.93 3bsu n VAL 50 CO 0.00 0.00 0.00 -1.81 -2.14 0.00 0.00 176.83 172.88 3bsu s ASP 51 N -4.89 6.53 -0.24 -1.34 -0.00 -0.27 -2.01 116.67 114.44 3bsu s ASP 51 Ca -0.08 2.65 0.00 0.00 -0.00 0.00 0.00 52.55 55.12 3bsu s ASP 51 Cb 0.06 -2.58 0.00 0.00 -0.00 0.00 0.00 42.92 40.40 3bsu s ASP 51 CO 0.69 -0.90 0.00 0.54 -0.00 0.00 0.00 175.17 175.50 3bsu n ARG 52 N 4.69 -0.91 -3.52 8.23 1.74 -1.26 -4.98 116.66 120.65 3bsu n ARG 52 Ca 0.15 0.38 -0.42 0.00 -0.77 0.00 0.00 57.85 57.20 3bsu n ARG 52 Cb 0.38 -4.15 -0.10 0.00 -1.02 0.00 0.00 32.46 27.58 3bsu n ARG 52 CO 0.00 0.00 0.00 0.12 -1.52 0.00 0.00 177.63 176.23 3bsu s PHE 53 N -1.71 3.27 -0.05 -1.55 2.19 -0.85 -5.04 117.98 114.24 3bsu s PHE 53 Ca 0.00 -1.06 -0.39 0.00 0.33 0.00 0.00 56.93 55.81 3bsu s PHE 53 Cb 0.00 -2.79 -0.18 0.00 -1.31 0.00 0.00 43.02 38.74 3bsu s PHE 53 CO 0.00 -0.74 1.37 -0.35 1.83 0.00 0.00 175.22 177.33 3bsu n PRO 54 N 5.05 0.78 -3.29 10.12 -0.04 -1.26 -1.95 135.00 144.41 3bsu n PRO 54 Ca -0.11 0.28 -0.24 0.00 -0.04 0.00 0.00 63.50 63.39 3bsu n PRO 54 Cb 0.45 -1.89 0.03 0.00 -0.04 0.00 0.00 33.50 32.05 3bsu n PRO 54 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3bsu n ALA 55 N 2.90 -1.08 -1.77 0.55 0.00 -1.26 -4.94 120.51 114.91 3bsu n ALA 55 Ca 0.21 0.25 -0.40 0.00 0.00 0.00 0.00 53.44 53.50 3bsu n ALA 55 Cb 0.13 -3.98 -0.02 0.00 0.00 0.00 0.00 19.45 15.59 3bsu n ALA 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bsu s ALA 56 N -3.16 3.43 -0.25 0.00 0.00 -0.82 -4.96 121.76 116.00 3bsu s ALA 56 Ca 0.41 1.27 0.01 0.00 0.00 0.00 0.00 51.96 53.65 3bsu s ALA 56 Cb -0.19 -3.49 0.05 0.00 0.00 0.00 0.00 23.12 19.49 3bsu s ALA 56 CO 0.51 -0.71 -0.11 1.03 0.00 0.00 0.00 175.76 176.48 3bsu s ARG 57 N -1.95 2.47 0.11 0.00 1.81 -0.68 -5.00 118.95 115.72 3bsu s ARG 57 Ca 0.51 -1.20 -0.05 0.00 -1.72 0.00 0.00 55.73 53.27 3bsu s ARG 57 Cb -0.39 -2.88 -0.02 0.00 -0.45 0.00 0.00 34.95 31.20 3bsu s ARG 57 CO 0.52 -0.49 0.14 -0.59 -0.68 0.00 0.00 175.30 174.20 3bsu s PHE 58 N 1.18 0.46 -0.28 -0.53 -0.12 -1.26 -0.75 117.98 116.69 3bsu s PHE 58 Ca -0.05 -0.89 -0.24 0.00 -0.05 0.00 0.00 56.93 55.70 3bsu s PHE 58 Cb -0.18 -0.23 0.11 0.00 -0.63 0.00 0.00 43.02 42.09 3bsu s PHE 58 CO -0.06 -0.55 0.95 0.21 -0.05 0.00 0.00 175.22 175.72 3bsu s LYS 59 N -3.95 0.57 0.22 1.99 2.20 0.11 -4.99 119.74 115.90 3bsu s LYS 59 Ca 0.13 0.70 -0.13 0.00 -0.36 0.00 0.00 55.97 56.32 3bsu s LYS 59 Cb 0.06 0.27 -0.08 0.00 -1.51 0.00 0.00 37.83 36.57 3bsu s LYS 59 CO -0.05 -0.07 0.60 -1.59 -0.36 0.00 0.00 175.35 173.88 3bsu s LYS 60 N 0.36 3.94 0.10 4.03 -2.85 -1.26 -1.01 119.74 123.05 3bsu s LYS 60 Ca 0.01 0.47 0.01 0.00 -1.00 0.00 0.00 55.97 55.47 3bsu s LYS 60 Cb -0.05 -2.73 -0.04 0.00 -2.06 0.00 0.00 37.83 32.95 3bsu s LYS 60 CO -0.06 0.35 -0.06 -0.06 0.10 0.00 0.00 175.35 175.63 3bsu s PHE 61 N -1.70 0.85 -0.17 1.78 0.40 0.16 -4.92 117.98 114.38 3bsu s PHE 61 Ca 0.45 -0.94 0.16 0.00 -0.60 0.00 0.00 56.93 56.00 3bsu s PHE 61 Cb -0.13 -0.51 0.04 0.00 0.51 0.00 0.00 43.02 42.94 3bsu s PHE 61 CO 0.20 -0.19 1.32 0.00 0.70 0.00 0.00 175.22 177.25 3bsu h ALA 62 N 2.98 0.68 -3.39 5.36 0.00 -1.94 1.44 119.26 124.39 3bsu h ALA 62 Ca -0.35 -0.48 -0.59 0.00 0.00 0.00 0.00 54.91 53.49 3bsu h ALA 62 Cb 1.16 -0.00 -0.20 0.00 0.00 0.00 0.00 17.79 18.75 3bsu h ALA 62 CO 0.65 0.61 -0.82 0.95 0.00 0.00 0.00 179.25 180.64 3bsu s THR 63 N -2.99 1.95 0.20 0.00 -4.23 -1.26 -4.73 115.64 104.58 3bsu s THR 63 Ca 0.03 -1.78 -0.08 0.00 -1.18 0.00 0.00 61.69 58.67 3bsu s THR 63 Cb 0.08 -1.82 0.09 0.00 1.34 0.00 0.00 72.50 72.19 3bsu s THR 63 CO 0.76 -0.13 1.69 -0.08 -0.54 0.00 0.00 174.62 176.32 3bsu h GLU 64 N 3.63 1.07 -0.84 3.99 4.81 -1.96 -2.86 114.58 122.41 3bsu h GLU 64 Ca -0.46 -0.30 0.16 0.00 -0.13 0.00 0.00 59.36 58.63 3bsu h GLU 64 Cb 1.19 -0.12 -0.10 0.00 0.63 0.00 0.00 28.75 30.36 3bsu h GLU 64 CO 0.45 1.00 0.41 -0.44 -0.73 0.00 0.00 179.01 179.70 3bsu h ASP 65 N 0.99 0.47 -0.12 1.04 3.45 -1.99 -0.54 116.42 119.71 3bsu h ASP 65 Ca 0.19 0.10 -0.20 0.00 0.43 0.00 0.00 57.03 57.55 3bsu h ASP 65 Cb 0.48 0.03 0.00 0.00 -0.56 0.00 0.00 39.33 39.28 3bsu h ASP 65 CO 0.02 0.18 -0.67 -0.33 -1.57 0.00 0.00 179.24 176.87 3bsu h GLU 66 N 0.57 0.74 -0.19 3.56 5.08 -1.95 -1.74 114.58 120.66 3bsu h GLU 66 Ca 0.47 -0.54 0.01 0.00 -1.00 0.00 0.00 59.36 58.30 3bsu h GLU 66 Cb 0.70 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.03 3bsu h GLU 66 CO -0.39 1.16 0.10 0.00 -1.00 0.00 0.00 179.01 178.88 3bsu h ALA 67 N 0.70 0.22 -0.74 3.43 0.00 -1.11 -1.99 119.26 119.77 3bsu h ALA 67 Ca -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 3bsu h ALA 67 Cb 1.27 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.99 3bsu h ALA 67 CO 0.14 -0.32 0.28 -1.49 0.00 0.00 0.00 179.25 177.85 3bsu h TRP 68 N 0.21 1.15 -0.45 0.00 -0.00 -1.11 -1.99 115.95 113.75 3bsu h TRP 68 Ca 0.07 -0.10 0.06 0.00 -0.00 0.00 0.00 58.89 58.93 3bsu h TRP 68 Cb 0.01 -0.34 -0.05 0.00 -0.00 0.00 0.00 29.16 28.77 3bsu h TRP 68 CO -0.09 0.89 0.15 0.00 -0.00 0.00 0.00 178.44 179.39 3bsu h ALA 69 N 1.14 0.53 -0.25 1.49 0.00 -0.97 -1.32 119.26 119.87 3bsu h ALA 69 Ca 0.25 0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.27 3bsu h ALA 69 Cb 0.24 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.02 3bsu h ALA 69 CO -0.02 -0.24 -0.09 0.35 0.00 0.00 0.00 179.25 179.25 3bsu h PHE 70 N 0.31 -0.21 -0.03 0.00 3.57 -0.94 -2.00 116.94 117.65 3bsu h PHE 70 Ca 0.21 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.78 3bsu h PHE 70 Cb 0.22 0.13 -0.05 0.00 2.79 0.00 0.00 35.95 39.04 3bsu h PHE 70 CO -0.17 -0.15 -0.33 0.28 -2.23 0.00 0.00 178.31 175.72 3bsu h VAL 71 N -0.05 0.29 0.00 1.41 2.07 -0.72 -1.60 116.25 117.65 3bsu h VAL 71 Ca 0.13 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.65 3bsu h VAL 71 Cb 0.24 0.29 0.00 0.00 -1.52 0.00 0.00 31.29 30.30 3bsu h VAL 71 CO -0.29 0.00 0.00 0.54 0.02 0.00 0.00 177.57 177.84 3bsu n ARG 72 N -5.42 0.14 -0.08 1.57 1.74 -0.56 -3.11 116.66 110.94 3bsu n ARG 72 Ca -0.05 0.20 -0.01 0.00 -0.77 0.00 0.00 57.85 57.22 3bsu n ARG 72 Cb 0.33 -1.50 0.01 0.00 -1.02 0.00 0.00 32.46 30.28 3bsu n ARG 72 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3bsu n LYS 73 N -1.30 1.10 0.00 5.56 5.02 -0.60 -5.08 118.16 122.85 3bsu n LYS 73 Ca 0.05 -0.21 0.00 0.00 -2.02 0.00 0.00 58.31 56.13 3bsu n LYS 73 Cb 0.09 -1.12 0.00 0.00 -0.02 0.00 0.00 35.03 33.98 3bsu n LYS 73 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31