#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bsu n HIS 26 N 0.00 2.38 -3.93 7.33 -0.00 -1.26 -5.00 115.22 114.73 3bsu n HIS 26 Ca 0.00 -2.71 -0.35 0.00 -0.00 0.00 0.00 57.72 54.66 3bsu n HIS 26 Cb 0.00 -0.23 -0.14 0.00 -0.00 0.00 0.00 29.99 29.61 3bsu n HIS 26 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3bsu s MET 27 N -3.48 3.22 -0.19 -0.41 0.00 -1.26 -4.16 119.30 113.03 3bsu s MET 27 Ca 0.40 -0.72 0.01 0.00 0.00 0.00 0.00 55.69 55.38 3bsu s MET 27 Cb 0.41 -2.98 0.03 0.00 0.00 0.00 0.00 34.83 32.29 3bsu s MET 27 CO -0.06 -0.25 -0.17 -0.06 0.00 0.00 0.00 175.02 174.48 3bsu s PHE 28 N 1.43 2.69 -0.38 3.16 0.08 0.16 -4.58 117.98 120.55 3bsu s PHE 28 Ca 0.05 -1.65 -0.14 0.00 0.12 0.00 0.00 56.93 55.31 3bsu s PHE 28 Cb -0.15 -1.84 0.01 0.00 -0.57 0.00 0.00 43.02 40.47 3bsu s PHE 28 CO -0.04 -0.79 0.27 0.71 -0.10 0.00 0.00 175.22 175.27 3bsu s TYR 29 N 1.31 3.23 -0.17 0.36 1.51 0.20 0.14 117.35 123.94 3bsu s TYR 29 Ca 0.03 -0.46 -0.13 0.00 -1.01 0.00 0.00 57.07 55.50 3bsu s TYR 29 Cb -0.14 -2.54 -0.05 0.00 -0.11 0.00 0.00 41.96 39.12 3bsu s TYR 29 CO -0.11 -0.50 0.25 0.00 -1.11 0.00 0.00 175.55 174.07 3bsu s ALA 30 N 1.69 3.63 -0.24 3.71 0.00 0.63 -0.62 121.76 130.56 3bsu s ALA 30 Ca 0.05 -0.52 -0.01 0.00 0.00 0.00 0.00 51.96 51.49 3bsu s ALA 30 Cb -0.18 -2.32 0.03 0.00 0.00 0.00 0.00 23.12 20.65 3bsu s ALA 30 CO 0.10 0.14 -0.09 0.14 0.00 0.00 0.00 175.76 176.04 3bsu s VAL 31 N 0.35 2.64 0.06 0.00 -7.23 -0.23 -1.03 120.40 114.95 3bsu s VAL 31 Ca 0.14 -1.07 0.03 0.00 -1.81 0.00 0.00 61.98 59.27 3bsu s VAL 31 Cb -0.12 -2.32 -0.24 0.00 0.56 0.00 0.00 36.38 34.25 3bsu s VAL 31 CO 0.03 0.24 1.05 -0.09 -0.31 0.00 0.00 175.10 176.02 3bsu h ARG 32 N 7.97 0.11 -3.17 4.82 2.43 -0.79 -2.39 114.38 123.35 3bsu h ARG 32 Ca -0.34 -0.18 -0.26 0.00 -0.81 0.00 0.00 59.98 58.39 3bsu h ARG 32 Cb 1.11 0.07 -0.33 0.00 -0.42 0.00 0.00 29.97 30.39 3bsu h ARG 32 CO 0.57 0.98 -0.61 0.50 -1.51 0.00 0.00 179.97 179.90 3bsu s ARG 33 N -2.66 0.07 0.00 0.20 3.52 -1.07 -4.91 118.95 114.10 3bsu s ARG 33 Ca -0.03 0.46 0.00 0.00 -0.13 0.00 0.00 55.73 56.03 3bsu s ARG 33 Cb 0.08 -0.22 0.00 0.00 -1.56 0.00 0.00 34.95 33.26 3bsu s ARG 33 CO 0.84 -0.23 0.00 0.41 -0.81 0.00 0.00 175.30 175.51 3bsu n GLY 34 N 4.70 -1.36 0.20 8.12 0.00 -1.26 -1.63 105.19 113.96 3bsu n GLY 34 Ca -0.17 -0.96 -0.07 0.00 0.00 0.00 0.00 46.02 44.82 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 0.57 -3.84 1.61 3.08 -1.18 -3.38 114.38 111.24 3bsu h ARG 35 Ca 0.00 -0.03 -0.41 0.00 0.07 0.00 0.00 59.98 59.61 3bsu h ARG 35 Cb 0.00 -0.13 -0.36 0.00 0.08 0.00 0.00 29.97 29.56 3bsu h ARG 35 CO 0.00 0.38 -0.77 0.15 -1.07 0.00 0.00 179.97 178.66 3bsu s LYS 36 N -6.15 0.65 0.71 0.04 1.02 -1.26 -5.11 119.74 109.63 3bsu s LYS 36 Ca -0.13 0.02 -0.06 0.00 0.02 0.00 0.00 55.97 55.81 3bsu s LYS 36 Cb 0.12 -0.84 0.06 0.00 -0.52 0.00 0.00 37.83 36.66 3bsu s LYS 36 CO 0.73 -0.19 1.01 0.95 -0.92 0.00 0.00 175.35 176.94 3bsu s THR 37 N 1.39 2.27 -2.22 2.17 -4.23 -1.26 -4.91 115.64 108.85 3bsu s THR 37 Ca -0.04 -0.28 0.00 0.00 -1.18 0.00 0.00 61.69 60.19 3bsu s THR 37 Cb -0.13 -2.99 0.00 0.00 1.34 0.00 0.00 72.50 70.72 3bsu s THR 37 CO -0.03 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.66 3bsu n GLY 38 N -2.92 0.69 3.30 3.99 0.00 -0.90 -4.96 105.19 104.39 3bsu n GLY 38 Ca 0.08 -2.11 -0.32 0.00 0.00 0.00 0.00 46.02 43.67 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 -1.22 2.44 0.27 1.61 1.01 -1.26 -1.07 120.40 122.19 3bsu s VAL 39 Ca 0.00 -0.90 0.12 0.00 0.00 0.00 0.00 61.98 61.20 3bsu s VAL 39 Cb 0.00 -1.95 -0.05 0.00 0.00 0.00 0.00 36.38 34.38 3bsu s VAL 39 CO 0.00 0.56 -0.20 -0.36 0.00 0.00 0.00 175.10 175.09 3bsu s PHE 40 N 0.09 2.28 -2.32 5.22 0.08 0.21 -4.94 117.98 118.61 3bsu s PHE 40 Ca -0.09 -0.34 0.23 0.00 0.12 0.00 0.00 56.93 56.85 3bsu s PHE 40 Cb -0.15 -1.00 0.12 0.00 -0.57 0.00 0.00 43.02 41.41 3bsu s PHE 40 CO 0.06 0.69 1.18 1.28 -0.10 0.00 0.00 175.22 178.33 3bsu n LEU 41 N -0.53 2.25 -4.03 -0.37 4.77 -1.26 -0.63 117.00 117.20 3bsu n LEU 41 Ca -0.06 -0.80 -0.08 0.00 -0.03 0.00 0.00 56.01 55.05 3bsu n LEU 41 Cb 0.60 -0.01 -0.10 0.00 -2.33 0.00 0.00 43.42 41.58 3bsu n LEU 41 CO 0.37 0.40 -0.31 0.42 -1.33 0.00 0.00 177.39 176.94 3bsu s THR 42 N -2.33 0.18 0.25 -5.08 -4.23 -1.26 -4.79 115.64 98.38 3bsu s THR 42 Ca 0.22 -1.50 -0.00 0.00 -1.18 0.00 0.00 61.69 59.22 3bsu s THR 42 Cb 0.19 -1.22 0.04 0.00 1.34 0.00 0.00 72.50 72.85 3bsu s THR 42 CO 0.48 -0.83 1.66 -0.25 -0.54 0.00 0.00 174.62 175.15 3bsu h TRP 43 N 3.41 0.66 -0.74 3.99 -0.00 -1.95 -2.73 115.95 118.59 3bsu h TRP 43 Ca -0.33 -0.16 0.11 0.00 -0.00 0.00 0.00 58.89 58.51 3bsu h TRP 43 Cb 1.16 -0.16 -0.08 0.00 -0.00 0.00 0.00 29.16 30.09 3bsu h TRP 43 CO 0.54 0.80 0.36 -0.91 -0.00 0.00 0.00 178.44 179.24 3bsu h ASN 44 N 0.50 0.46 -0.30 2.65 2.35 -1.99 0.29 115.58 119.54 3bsu h ASN 44 Ca 0.07 0.07 -0.16 0.00 -0.55 0.00 0.00 56.30 55.73 3bsu h ASN 44 Cb 0.75 -0.00 -0.00 0.00 0.05 0.00 0.00 38.32 39.11 3bsu h ASN 44 CO 0.06 0.24 -0.43 -0.33 -1.65 0.00 0.00 177.43 175.32 3bsu h GLU 45 N 0.59 0.81 -0.32 0.81 5.08 -1.94 -2.85 114.58 116.75 3bsu h GLU 45 Ca 0.38 -0.48 -0.02 0.00 -1.00 0.00 0.00 59.36 58.24 3bsu h GLU 45 Cb 0.44 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 3bsu h GLU 45 CO -0.30 1.11 0.12 0.00 -1.00 0.00 0.00 179.01 178.94 3bsu h ARG 47 N 0.38 0.31 -0.03 0.00 2.43 -0.45 -0.07 114.38 116.95 3bsu h ARG 47 Ca 0.11 -0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.27 3bsu h ARG 47 Cb 0.20 -0.07 -0.00 0.00 -0.42 0.00 0.00 29.97 29.68 3bsu h ARG 47 CO -0.01 0.21 0.09 0.00 -1.51 0.00 0.00 179.97 178.75 3bsu h ALA 48 N 1.48 1.29 0.00 2.80 0.00 -1.30 0.24 119.26 123.77 3bsu h ALA 48 Ca 0.33 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 3bsu h ALA 48 Cb 0.48 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 3bsu h ALA 48 CO -0.38 -0.11 -1.50 1.04 0.00 0.00 0.00 179.25 178.30 3bsu n GLN 49 N -3.31 0.63 -0.01 0.00 1.13 -0.08 -4.64 117.38 111.10 3bsu n GLN 49 Ca -0.02 -0.02 0.01 0.00 -1.94 0.00 0.00 57.00 55.03 3bsu n GLN 49 Cb 0.17 -1.68 -0.04 0.00 0.11 0.00 0.00 30.24 28.80 3bsu n GLN 49 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 3bsu n VAL 50 N -2.50 0.09 -1.70 5.09 0.24 -0.56 -0.59 118.33 118.41 3bsu n VAL 50 Ca -0.03 -0.13 -0.42 0.00 -2.04 0.00 0.00 64.34 61.71 3bsu n VAL 50 Cb 0.59 -0.01 -0.03 0.00 -1.47 0.00 0.00 33.84 32.92 3bsu n VAL 50 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 3bsu n ASP 51 N -1.82 4.01 -1.25 -1.34 9.92 0.73 -1.18 116.55 125.62 3bsu n ASP 51 Ca -0.03 1.01 -0.16 0.00 -0.53 0.00 0.00 54.79 55.09 3bsu n ASP 51 Cb 0.29 -1.55 -0.06 0.00 -0.64 0.00 0.00 41.12 39.15 3bsu n ASP 51 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 3bsu n ARG 52 N 5.07 -1.09 -3.65 -1.24 1.74 -1.26 -4.98 116.66 111.24 3bsu n ARG 52 Ca 0.17 1.02 -0.38 0.00 -0.77 0.00 0.00 57.85 57.89 3bsu n ARG 52 Cb 0.36 -5.19 -0.12 0.00 -1.02 0.00 0.00 32.46 26.49 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 -2.60 3.17 -0.08 -1.55 2.19 -0.32 -5.04 117.98 113.74 3bsu s PHE 53 Ca 0.00 -0.17 -0.37 0.00 0.33 0.00 0.00 56.93 56.72 3bsu s PHE 53 Cb 0.00 -2.33 -0.15 0.00 -1.31 0.00 0.00 43.02 39.23 3bsu s PHE 53 CO 0.00 -0.27 1.66 -2.30 1.83 0.00 0.00 175.22 176.13 3bsu n PRO 54 N 5.01 1.55 -2.77 10.12 -0.02 -1.26 -1.73 135.00 145.89 3bsu n PRO 54 Ca -0.15 0.56 -0.21 0.00 -2.02 0.00 0.00 63.50 61.68 3bsu n PRO 54 Cb 0.51 -2.29 0.01 0.00 -0.02 0.00 0.00 33.50 31.72 3bsu n PRO 54 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bsu n ALA 55 N 4.74 -0.83 -0.78 3.55 0.00 -1.26 -4.94 120.51 120.98 3bsu n ALA 55 Ca 0.22 0.22 -0.33 0.00 0.00 0.00 0.00 53.44 53.55 3bsu n ALA 55 Cb 0.21 -3.03 0.13 0.00 0.00 0.00 0.00 19.45 16.75 3bsu n ALA 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bsu n ALA 56 N -2.88 -2.67 -3.31 0.00 0.00 -0.71 -4.84 120.51 106.11 3bsu n ALA 56 Ca -0.16 -0.66 -0.06 0.00 0.00 0.00 0.00 53.44 52.56 3bsu n ALA 56 Cb 0.64 -1.79 -0.06 0.00 0.00 0.00 0.00 19.45 18.24 3bsu n ALA 56 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3bsu s ARG 57 N -3.66 0.40 0.09 0.00 6.06 -0.65 -4.92 118.95 116.28 3bsu s ARG 57 Ca 0.57 0.64 -0.16 0.00 -2.50 0.00 0.00 55.73 54.27 3bsu s ARG 57 Cb -0.21 -0.25 0.03 0.00 0.06 0.00 0.00 34.95 34.59 3bsu s ARG 57 CO 0.67 -0.64 0.40 -0.59 -2.50 0.00 0.00 175.30 172.64 3bsu s PHE 58 N 2.62 -0.21 -0.03 5.12 -0.12 -1.26 -0.08 117.98 124.02 3bsu s PHE 58 Ca 0.15 -0.01 -0.26 0.00 -0.05 0.00 0.00 56.93 56.76 3bsu s PHE 58 Cb -0.15 0.23 0.06 0.00 -0.63 0.00 0.00 43.02 42.52 3bsu s PHE 58 CO -0.17 -0.65 0.56 0.21 -0.05 0.00 0.00 175.22 175.12 3bsu s LYS 59 N -3.33 0.95 -0.08 1.99 2.20 -0.20 -5.00 119.74 116.28 3bsu s LYS 59 Ca 0.00 0.08 -0.13 0.00 -0.36 0.00 0.00 55.97 55.55 3bsu s LYS 59 Cb 0.01 0.44 -0.05 0.00 -1.51 0.00 0.00 37.83 36.72 3bsu s LYS 59 CO -0.09 -0.30 0.33 0.21 -0.36 0.00 0.00 175.35 175.15 3bsu s LYS 60 N -1.38 3.96 0.12 4.03 2.20 -1.26 -0.27 119.74 127.14 3bsu s LYS 60 Ca -0.11 0.23 0.05 0.00 -0.36 0.00 0.00 55.97 55.78 3bsu s LYS 60 Cb -0.01 -3.29 -0.04 0.00 -1.51 0.00 0.00 37.83 32.98 3bsu s LYS 60 CO 0.07 0.53 -0.13 -0.06 -0.36 0.00 0.00 175.35 175.40 3bsu s PHE 61 N -0.48 1.32 -0.54 4.03 0.40 0.36 -4.95 117.98 118.14 3bsu s PHE 61 Ca 0.20 -0.58 0.24 0.00 -0.60 0.00 0.00 56.93 56.19 3bsu s PHE 61 Cb -0.15 -0.70 0.49 0.00 0.51 0.00 0.00 43.02 43.18 3bsu s PHE 61 CO 0.09 0.11 1.66 0.00 0.70 0.00 0.00 175.22 177.78 3bsu h ALA 62 N 3.51 1.00 -3.25 5.36 0.00 -1.84 0.46 119.26 124.50 3bsu h ALA 62 Ca -0.39 0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.19 3bsu h ALA 62 Cb 1.19 0.00 -0.21 0.00 0.00 0.00 0.00 17.79 18.77 3bsu h ALA 62 CO 0.51 0.00 -0.75 0.95 0.00 0.00 0.00 179.25 179.96 3bsu s THR 63 N -3.17 0.76 0.25 0.00 -4.23 -1.26 -4.53 115.64 103.46 3bsu s THR 63 Ca 0.08 -1.18 -0.04 0.00 -1.18 0.00 0.00 61.69 59.38 3bsu s THR 63 Cb 0.07 -0.80 0.24 0.00 1.34 0.00 0.00 72.50 73.36 3bsu s THR 63 CO 0.65 -0.33 1.85 -0.08 -0.54 0.00 0.00 174.62 176.17 3bsu h GLU 64 N 4.40 0.97 -0.68 3.99 4.81 -1.95 -2.66 114.58 123.46 3bsu h GLU 64 Ca -0.38 -0.06 -0.07 0.00 -0.13 0.00 0.00 59.36 58.72 3bsu h GLU 64 Cb 1.20 -0.22 -0.03 0.00 0.63 0.00 0.00 28.75 30.33 3bsu h GLU 64 CO 0.41 0.64 0.15 0.22 -0.73 0.00 0.00 179.01 179.70 3bsu h ASP 65 N 1.00 1.05 0.38 1.04 -0.00 -2.00 -1.87 116.42 116.01 3bsu h ASP 65 Ca 0.41 -0.24 -0.09 0.00 -0.00 0.00 0.00 57.03 57.11 3bsu h ASP 65 Cb 0.24 -0.28 -0.01 0.00 -0.00 0.00 0.00 39.33 39.28 3bsu h ASP 65 CO -0.20 1.02 -0.41 -0.33 -0.00 0.00 0.00 179.24 179.32 3bsu h GLU 66 N 1.03 0.04 -0.29 0.28 5.08 -1.91 -2.44 114.58 116.37 3bsu h GLU 66 Ca 0.21 -0.02 -0.07 0.00 -1.00 0.00 0.00 59.36 58.49 3bsu h GLU 66 Cb 0.39 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 3bsu h GLU 66 CO 0.01 0.44 -0.08 0.00 -1.00 0.00 0.00 179.01 178.38 3bsu h ALA 67 N 1.55 0.40 -0.51 3.43 0.00 -1.20 -2.78 119.26 120.15 3bsu h ALA 67 Ca 0.00 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 3bsu h ALA 67 Cb 0.74 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 3bsu h ALA 67 CO 0.05 0.22 0.07 -1.49 0.00 0.00 0.00 179.25 178.11 3bsu h TRP 68 N 0.32 0.85 -0.65 0.00 4.06 -1.17 -0.81 115.95 118.55 3bsu h TRP 68 Ca 0.07 -0.10 0.06 0.00 2.06 0.00 0.00 58.89 60.98 3bsu h TRP 68 Cb 0.57 -0.24 -0.05 0.00 -1.00 0.00 0.00 29.16 28.43 3bsu h TRP 68 CO 0.05 0.75 0.36 0.00 -3.56 0.00 0.00 178.44 176.04 3bsu h ALA 69 N 1.30 0.87 -0.57 1.49 0.00 -1.37 0.26 119.26 121.25 3bsu h ALA 69 Ca 0.16 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.99 3bsu h ALA 69 Cb 0.37 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3bsu h ALA 69 CO 0.01 0.04 -0.02 0.35 0.00 0.00 0.00 179.25 179.63 3bsu h PHE 70 N 0.67 1.12 -0.04 0.00 3.57 -1.14 -1.65 116.94 119.48 3bsu h PHE 70 Ca 0.29 -0.20 -0.05 0.00 3.53 0.00 0.00 57.97 61.55 3bsu h PHE 70 Cb 0.17 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 38.62 3bsu h PHE 70 CO -0.08 1.00 -0.19 0.28 -2.23 0.00 0.00 178.31 177.09 3bsu h VAL 71 N 0.91 1.16 0.00 1.41 2.07 -0.16 -2.76 116.25 118.87 3bsu h VAL 71 Ca 0.16 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 66.94 3bsu h VAL 71 Cb 0.57 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.69 3bsu h VAL 71 CO 0.03 0.22 -0.02 0.03 0.02 0.00 0.00 177.57 177.85 3bsu h ARG 72 N 0.05 0.00 0.00 1.57 2.47 0.35 -3.45 114.38 115.38 3bsu h ARG 72 Ca 0.01 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.73 3bsu h ARG 72 Cb 0.38 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.70 3bsu h ARG 72 CO 0.03 0.00 0.00 1.63 0.56 0.00 0.00 179.97 182.19