#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bsu s MET 27 N 0.00 2.99 -0.17 -0.41 1.00 -1.26 -4.29 119.30 117.16 3bsu s MET 27 Ca 0.00 -0.90 0.01 0.00 0.00 0.00 0.00 55.69 54.80 3bsu s MET 27 Cb 0.00 -3.17 0.01 0.00 0.00 0.00 0.00 34.83 31.68 3bsu s MET 27 CO 0.00 -0.41 -0.19 -0.06 0.00 0.00 0.00 175.02 174.36 3bsu s PHE 28 N 1.41 2.76 -0.32 -0.03 0.08 0.12 -4.37 117.98 117.63 3bsu s PHE 28 Ca 0.02 -1.49 -0.06 0.00 0.12 0.00 0.00 56.93 55.52 3bsu s PHE 28 Cb -0.17 -1.90 0.03 0.00 -0.57 0.00 0.00 43.02 40.41 3bsu s PHE 28 CO -0.01 -0.72 0.09 0.71 -0.10 0.00 0.00 175.22 175.19 3bsu s TYR 29 N 1.15 3.21 -0.13 0.36 1.51 0.24 0.12 117.35 123.81 3bsu s TYR 29 Ca 0.01 -1.30 -0.23 0.00 -1.01 0.00 0.00 57.07 54.54 3bsu s TYR 29 Cb -0.14 -2.26 -0.03 0.00 -0.11 0.00 0.00 41.96 39.43 3bsu s TYR 29 CO -0.09 -0.68 0.73 0.00 -1.11 0.00 0.00 175.55 174.40 3bsu s ALA 30 N 1.43 3.44 -0.59 3.71 0.00 0.67 -0.40 121.76 130.02 3bsu s ALA 30 Ca -0.00 0.01 -0.05 0.00 0.00 0.00 0.00 51.96 51.91 3bsu s ALA 30 Cb -0.19 -3.06 0.15 0.00 0.00 0.00 0.00 23.12 20.03 3bsu s ALA 30 CO 0.02 -0.39 0.42 0.08 0.00 0.00 0.00 175.76 175.89 3bsu s VAL 31 N 1.52 3.97 0.07 0.00 1.01 0.19 -1.59 120.40 125.57 3bsu s VAL 31 Ca 0.36 -2.53 -0.14 0.00 0.00 0.00 0.00 61.98 59.66 3bsu s VAL 31 Cb -0.17 -3.59 -0.25 0.00 0.00 0.00 0.00 36.38 32.37 3bsu s VAL 31 CO 0.14 -0.85 1.17 -0.09 0.00 0.00 0.00 175.10 175.47 3bsu h ARG 32 N 7.56 0.69 -3.72 2.72 2.43 -1.11 -0.84 114.38 122.10 3bsu h ARG 32 Ca -0.06 -0.79 -0.53 0.00 -0.81 0.00 0.00 59.98 57.80 3bsu h ARG 32 Cb 1.00 0.23 -0.39 0.00 -0.42 0.00 0.00 29.97 30.39 3bsu h ARG 32 CO 0.74 1.35 -0.77 1.03 -1.51 0.00 0.00 179.97 180.81 3bsu s ARG 33 N -3.22 0.86 -0.00 0.20 1.81 -0.54 -4.86 118.95 113.18 3bsu s ARG 33 Ca -0.10 -0.52 -0.03 0.00 -1.72 0.00 0.00 55.73 53.37 3bsu s ARG 33 Cb 0.06 -2.17 0.01 0.00 -0.45 0.00 0.00 34.95 32.41 3bsu s ARG 33 CO 0.93 -0.62 0.12 0.41 -0.68 0.00 0.00 175.30 175.46 3bsu n GLY 34 N 4.98 0.50 0.21 -3.53 0.00 -1.26 0.29 105.19 106.37 3bsu n GLY 34 Ca -0.10 -0.84 -0.04 0.00 0.00 0.00 0.00 46.02 45.05 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 0.44 -4.51 1.61 3.08 -1.27 -3.39 114.38 110.34 3bsu h ARG 35 Ca -0.02 -0.03 -0.43 0.00 0.07 0.00 0.00 59.98 59.57 3bsu h ARG 35 Cb 0.10 -0.10 -0.31 0.00 0.08 0.00 0.00 29.97 29.74 3bsu h ARG 35 CO 0.03 0.29 -0.79 0.15 -1.07 0.00 0.00 179.97 178.58 3bsu s LYS 36 N -6.13 1.02 0.48 0.04 1.02 -1.26 -5.13 119.74 109.78 3bsu s LYS 36 Ca -0.13 -0.29 -0.05 0.00 0.02 0.00 0.00 55.97 55.53 3bsu s LYS 36 Cb 0.14 -0.94 -0.03 0.00 -0.52 0.00 0.00 37.83 36.48 3bsu s LYS 36 CO 0.73 0.08 0.77 -0.08 -0.92 0.00 0.00 175.35 175.93 3bsu s THR 37 N 0.33 4.79 -4.05 2.17 -1.32 -1.26 -4.83 115.64 111.47 3bsu s THR 37 Ca -0.05 0.10 0.00 0.00 -1.21 0.00 0.00 61.69 60.52 3bsu s THR 37 Cb -0.10 -3.82 0.00 0.00 -1.51 0.00 0.00 72.50 67.07 3bsu s THR 37 CO 0.01 -0.77 0.00 0.61 -2.21 0.00 0.00 174.62 172.25 3bsu n GLY 38 N -2.24 0.88 3.33 6.08 0.00 -0.32 -4.91 105.19 108.01 3bsu n GLY 38 Ca 0.00 -1.97 -0.32 0.00 0.00 0.00 0.00 46.02 43.74 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 -2.13 2.36 0.12 1.61 1.01 -1.26 0.56 120.40 122.67 3bsu s VAL 39 Ca 0.00 -0.97 0.08 0.00 0.00 0.00 0.00 61.98 61.09 3bsu s VAL 39 Cb 0.00 -1.87 -0.04 0.00 0.00 0.00 0.00 36.38 34.47 3bsu s VAL 39 CO 0.00 0.57 -0.18 -0.36 0.00 0.00 0.00 175.10 175.13 3bsu s PHE 40 N -0.37 1.67 -0.81 5.22 0.08 0.46 -4.92 117.98 119.32 3bsu s PHE 40 Ca 0.03 -0.46 0.23 0.00 0.12 0.00 0.00 56.93 56.84 3bsu s PHE 40 Cb -0.12 -0.88 0.05 0.00 -0.57 0.00 0.00 43.02 41.49 3bsu s PHE 40 CO 0.02 0.22 1.05 1.28 -0.10 0.00 0.00 175.22 177.69 3bsu n LEU 41 N 0.74 0.68 -4.05 -0.37 4.77 -1.26 0.82 117.00 118.34 3bsu n LEU 41 Ca -0.17 -0.17 -0.13 0.00 -0.03 0.00 0.00 56.01 55.51 3bsu n LEU 41 Cb 0.55 -0.10 -0.12 0.00 -2.33 0.00 0.00 43.42 41.43 3bsu n LEU 41 CO 0.25 0.13 -0.40 0.42 -1.33 0.00 0.00 177.39 176.46 3bsu s THR 42 N -3.10 0.51 0.34 -5.08 -4.23 -1.26 -4.69 115.64 98.13 3bsu s THR 42 Ca 0.06 -0.98 0.03 0.00 -1.18 0.00 0.00 61.69 59.62 3bsu s THR 42 Cb 0.16 -0.57 0.20 0.00 1.34 0.00 0.00 72.50 73.63 3bsu s THR 42 CO 0.80 -0.33 1.93 -0.25 -0.54 0.00 0.00 174.62 176.23 3bsu h TRP 43 N 4.66 0.66 -0.80 3.99 -0.00 -1.96 -2.43 115.95 120.07 3bsu h TRP 43 Ca -0.35 -0.03 0.02 0.00 -0.00 0.00 0.00 58.89 58.53 3bsu h TRP 43 Cb 1.20 -0.21 -0.04 0.00 -0.00 0.00 0.00 29.16 30.11 3bsu h TRP 43 CO 0.62 0.52 0.52 -0.91 -0.00 0.00 0.00 178.44 179.20 3bsu h ASN 44 N 0.65 0.89 0.19 2.65 2.35 -1.98 0.33 115.58 120.66 3bsu h ASN 44 Ca 0.16 -0.01 -0.01 0.00 -0.55 0.00 0.00 56.30 55.88 3bsu h ASN 44 Cb 0.15 -0.21 0.00 0.00 0.05 0.00 0.00 38.32 38.31 3bsu h ASN 44 CO -0.01 0.63 -0.09 -0.33 -1.65 0.00 0.00 177.43 175.97 3bsu h GLU 45 N 1.05 -0.24 -0.73 0.81 5.08 -1.87 -2.25 114.58 116.42 3bsu h GLU 45 Ca 0.31 0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.67 3bsu h GLU 45 Cb -0.06 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 3bsu h GLU 45 CO -0.09 -0.06 0.41 0.00 -1.00 0.00 0.00 179.01 178.27 3bsu h ARG 47 N 1.00 0.83 0.00 0.00 2.43 -0.26 -0.83 114.38 117.56 3bsu h ARG 47 Ca 0.26 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.38 3bsu h ARG 47 Cb 0.02 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.38 3bsu h ARG 47 CO -0.04 0.55 0.00 0.00 -1.51 0.00 0.00 179.97 178.96 3bsu h ALA 48 N 1.39 1.00 0.00 2.80 0.00 -1.11 0.49 119.26 123.83 3bsu h ALA 48 Ca 0.35 0.00 -0.23 0.00 0.00 0.00 0.00 54.91 55.03 3bsu h ALA 48 Cb 0.19 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.94 3bsu h ALA 48 CO -0.18 0.00 -1.93 1.04 0.00 0.00 0.00 179.25 178.18 3bsu n GLN 49 N -2.49 0.66 -0.00 0.00 1.13 -0.39 -4.62 117.38 111.66 3bsu n GLN 49 Ca 0.00 0.07 0.06 0.00 -1.94 0.00 0.00 57.00 55.19 3bsu n GLN 49 Cb 0.17 -1.64 -0.08 0.00 0.11 0.00 0.00 30.24 28.79 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 -2.74 0.00 -2.21 5.09 0.24 -0.76 -0.72 118.33 117.23 3bsu n VAL 50 Ca -0.19 -0.26 -0.42 0.00 -2.04 0.00 0.00 64.34 61.44 3bsu n VAL 50 Cb 0.94 0.53 -0.03 0.00 -1.47 0.00 0.00 33.84 33.81 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 -2.91 6.86 -1.22 -1.34 1.01 0.13 -2.43 116.67 116.77 3bsu s ASP 51 Ca -0.01 2.24 0.00 0.00 0.71 0.00 0.00 52.55 55.49 3bsu s ASP 51 Cb 0.08 -2.58 0.00 0.00 1.01 0.00 0.00 42.92 41.43 3bsu s ASP 51 CO 0.50 -0.65 0.00 0.54 0.21 0.00 0.00 175.17 175.77 3bsu n ARG 52 N 4.34 -1.10 -3.76 8.23 1.74 -1.26 -4.99 116.66 119.86 3bsu n ARG 52 Ca 0.12 0.87 -0.36 0.00 -0.77 0.00 0.00 57.85 57.71 3bsu n ARG 52 Cb 0.43 -4.98 -0.09 0.00 -1.02 0.00 0.00 32.46 26.80 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 -2.28 3.31 0.21 -1.55 2.19 -1.02 -5.06 117.98 113.79 3bsu s PHE 53 Ca 0.00 0.17 -0.31 0.00 0.33 0.00 0.00 56.93 57.12 3bsu s PHE 53 Cb 0.00 -2.20 -0.11 0.00 -1.31 0.00 0.00 43.02 39.40 3bsu s PHE 53 CO 0.00 0.11 1.61 -1.25 1.83 0.00 0.00 175.22 177.52 3bsu s PRO 54 N 0.77 4.17 -2.00 10.12 0.04 -1.26 -2.75 135.00 144.09 3bsu s PRO 54 Ca 0.06 2.48 0.00 0.00 0.04 0.00 0.00 61.00 63.58 3bsu s PRO 54 Cb -0.13 -3.10 0.00 0.00 0.04 0.00 0.00 34.50 31.32 3bsu s PRO 54 CO 0.02 -0.64 0.00 0.00 0.04 0.00 0.00 177.00 176.42 3bsu n ALA 55 N 3.43 -0.47 -1.63 8.56 0.00 -1.26 -4.92 120.51 124.22 3bsu n ALA 55 Ca 0.13 0.25 -0.41 0.00 0.00 0.00 0.00 53.44 53.40 3bsu n ALA 55 Cb 0.37 -2.13 0.01 0.00 0.00 0.00 0.00 19.45 17.70 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 -0.33 0.38 -3.74 0.00 0.00 -1.11 -4.86 120.51 110.85 3bsu n ALA 56 Ca -0.23 0.25 -0.26 0.00 0.00 0.00 0.00 53.44 53.20 3bsu n ALA 56 Cb 0.69 -2.12 -0.17 0.00 0.00 0.00 0.00 19.45 17.85 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 -2.02 0.60 0.08 0.00 6.06 0.14 -4.92 118.95 118.89 3bsu s ARG 57 Ca 0.62 -0.19 -0.13 0.00 -2.50 0.00 0.00 55.73 53.53 3bsu s ARG 57 Cb -0.56 -1.64 0.02 0.00 0.06 0.00 0.00 34.95 32.83 3bsu s ARG 57 CO 0.57 -0.51 0.31 -0.59 -2.50 0.00 0.00 175.30 172.58 3bsu s PHE 58 N 1.92 -0.08 -0.10 5.12 -0.12 -1.26 -0.59 117.98 122.88 3bsu s PHE 58 Ca 0.02 -0.17 -0.25 0.00 -0.05 0.00 0.00 56.93 56.48 3bsu s PHE 58 Cb -0.15 0.11 0.06 0.00 -0.63 0.00 0.00 43.02 42.40 3bsu s PHE 58 CO -0.07 -0.57 0.58 0.21 -0.05 0.00 0.00 175.22 175.32 3bsu s LYS 59 N -3.18 0.87 -0.17 1.99 2.20 -0.62 -4.99 119.74 115.83 3bsu s LYS 59 Ca -0.01 0.34 -0.11 0.00 -0.36 0.00 0.00 55.97 55.84 3bsu s LYS 59 Cb 0.01 0.41 -0.05 0.00 -1.51 0.00 0.00 37.83 36.69 3bsu s LYS 59 CO -0.07 -0.22 0.18 0.21 -0.36 0.00 0.00 175.35 175.08 3bsu s LYS 60 N -0.77 4.08 0.19 4.03 2.20 -1.26 -0.24 119.74 127.97 3bsu s LYS 60 Ca -0.08 -0.11 0.09 0.00 -0.36 0.00 0.00 55.97 55.50 3bsu s LYS 60 Cb -0.02 -3.38 -0.04 0.00 -1.51 0.00 0.00 37.83 32.87 3bsu s LYS 60 CO 0.06 0.37 -0.19 -0.06 -0.36 0.00 0.00 175.35 175.18 3bsu s PHE 61 N 0.12 1.93 -0.04 4.03 0.40 0.32 -4.95 117.98 119.79 3bsu s PHE 61 Ca 0.12 -0.45 0.16 0.00 -0.60 0.00 0.00 56.93 56.16 3bsu s PHE 61 Cb -0.12 -0.93 0.26 0.00 0.51 0.00 0.00 43.02 42.74 3bsu s PHE 61 CO 0.01 0.41 1.53 0.00 0.70 0.00 0.00 175.22 177.87 3bsu h ALA 62 N 3.02 0.76 -3.76 5.36 0.00 -1.85 0.36 119.26 123.15 3bsu h ALA 62 Ca -0.42 -0.43 -0.56 0.00 0.00 0.00 0.00 54.91 53.50 3bsu h ALA 62 Cb 1.22 -0.08 -0.32 0.00 0.00 0.00 0.00 17.79 18.61 3bsu h ALA 62 CO 0.53 0.60 -0.84 0.95 0.00 0.00 0.00 179.25 180.49 3bsu s THR 63 N -3.15 1.42 0.33 0.00 -4.23 -1.26 -4.57 115.64 104.17 3bsu s THR 63 Ca 0.03 -0.69 0.11 0.00 -1.18 0.00 0.00 61.69 59.96 3bsu s THR 63 Cb 0.09 -1.23 0.32 0.00 1.34 0.00 0.00 72.50 73.01 3bsu s THR 63 CO 0.73 0.41 1.71 -0.08 -0.54 0.00 0.00 174.62 176.84 3bsu h GLU 64 N 6.43 0.48 0.01 3.99 4.81 -1.95 -1.51 114.58 126.83 3bsu h GLU 64 Ca -0.31 -0.03 0.03 0.00 -0.13 0.00 0.00 59.36 58.92 3bsu h GLU 64 Cb 1.18 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 30.41 3bsu h GLU 64 CO 0.48 0.32 -0.27 0.22 -0.73 0.00 0.00 179.01 179.02 3bsu h ASP 65 N 0.49 -0.81 -0.16 1.04 -0.00 -1.99 -1.71 116.42 113.28 3bsu h ASP 65 Ca 0.68 0.11 0.05 0.00 -0.00 0.00 0.00 57.03 57.86 3bsu h ASP 65 Cb 1.39 0.33 -0.01 0.00 -0.00 0.00 0.00 39.33 41.04 3bsu h ASP 65 CO -0.52 -0.34 0.13 -0.33 -0.00 0.00 0.00 179.24 178.18 3bsu h GLU 66 N -0.42 0.00 -0.33 0.28 5.08 -1.71 -1.69 114.58 115.80 3bsu h GLU 66 Ca 0.06 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.26 3bsu h GLU 66 Cb 0.50 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 3bsu h GLU 66 CO -0.23 0.00 -0.40 0.00 -1.00 0.00 0.00 179.01 177.37 3bsu h ALA 67 N 1.89 0.49 -0.45 3.43 0.00 -1.16 -2.85 119.26 120.61 3bsu h ALA 67 Ca 0.08 -0.46 -0.11 0.00 0.00 0.00 0.00 54.91 54.42 3bsu h ALA 67 Cb 0.33 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 3bsu h ALA 67 CO -0.00 0.61 -0.17 -1.49 0.00 0.00 0.00 179.25 178.20 3bsu h TRP 68 N 0.64 0.98 -0.15 0.00 4.06 -0.69 -2.05 115.95 118.76 3bsu h TRP 68 Ca 0.04 -0.21 0.03 0.00 2.06 0.00 0.00 58.89 60.81 3bsu h TRP 68 Cb 1.00 -0.24 -0.03 0.00 -1.00 0.00 0.00 29.16 28.89 3bsu h TRP 68 CO 0.07 0.97 -0.04 0.00 -3.56 0.00 0.00 178.44 175.88 3bsu h ALA 69 N 1.03 0.09 -0.98 1.49 0.00 -1.42 0.40 119.26 119.88 3bsu h ALA 69 Ca 0.11 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.17 3bsu h ALA 69 Cb 0.70 0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.54 3bsu h ALA 69 CO 0.05 -0.49 0.62 0.35 0.00 0.00 0.00 179.25 179.78 3bsu h PHE 70 N -0.01 1.13 0.00 0.00 3.57 -1.37 0.23 116.94 120.49 3bsu h PHE 70 Ca 0.07 0.03 -0.14 0.00 3.53 0.00 0.00 57.97 61.47 3bsu h PHE 70 Cb 0.12 -0.37 -0.02 0.00 2.79 0.00 0.00 35.95 38.47 3bsu h PHE 70 CO -0.19 0.52 -0.66 0.28 -2.23 0.00 0.00 178.31 176.04 3bsu h VAL 71 N 1.06 1.22 0.00 1.41 2.07 -0.50 -3.34 116.25 118.18 3bsu h VAL 71 Ca 0.45 -2.47 0.00 0.00 0.82 0.00 0.00 66.70 65.50 3bsu h VAL 71 Cb 0.31 2.43 0.00 0.00 -1.52 0.00 0.00 31.29 32.51 3bsu h VAL 71 CO -0.22 0.64 -1.55 0.54 0.02 0.00 0.00 177.57 177.00 3bsu n ARG 72 N -3.40 0.50 0.00 1.57 1.74 0.13 -4.88 116.66 112.31 3bsu n ARG 72 Ca 0.00 -0.09 0.00 0.00 -0.77 0.00 0.00 57.85 56.99 3bsu n ARG 72 Cb 0.74 -1.57 0.00 0.00 -1.02 0.00 0.00 32.46 30.61 3bsu n ARG 72 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47