#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 s GLY 2 N 0.00 2.03 0.06 3.41 0.00 -1.26 -4.88 107.32 106.69 1s72 s GLY 2 Ca 0.00 1.58 0.24 0.00 0.00 0.00 0.00 44.72 46.54 1s72 s GLY 2 CO 0.00 2.58 1.75 0.00 0.00 0.00 0.00 173.10 177.44 1s72 n ALA 3 N 2.32 2.07 -1.37 3.20 0.00 -1.26 -3.19 120.51 122.27 1s72 n ALA 3 Ca 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.47 1s72 n ALA 3 Cb 0.37 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.43 1s72 n ALA 3 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s72 n GLY 4 N 0.89 0.72 0.32 0.00 0.00 -1.26 -4.50 105.19 101.36 1s72 n GLY 4 Ca 0.05 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.09 1s72 n GLY 4 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1s72 h THR 5 N 0.00 0.14 -0.14 2.61 2.02 -2.01 -0.03 112.91 115.50 1s72 h THR 5 Ca 0.00 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.20 1s72 h THR 5 Cb 0.00 0.14 -0.01 0.00 -1.74 0.00 0.00 68.15 66.54 1s72 h THR 5 CO 0.00 0.00 0.10 1.55 0.37 0.00 0.00 175.52 177.54 1s72 h PRO 6 N -0.02 0.11 -0.00 6.66 0.13 -1.90 -0.97 132.00 136.01 1s72 h PRO 6 Ca 0.39 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.51 1s72 h PRO 6 Cb 0.61 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 31.72 1s72 h PRO 6 CO -0.87 0.07 -0.03 0.43 -0.23 0.00 0.00 178.00 177.38 1s72 n SER 7 N -4.51 0.21 0.06 1.44 7.64 -0.04 -3.32 113.62 115.10 1s72 n SER 7 Ca -0.00 -0.63 0.13 0.00 1.01 0.00 0.00 58.87 59.38 1s72 n SER 7 Cb 0.15 -0.12 0.38 0.00 -1.01 0.00 0.00 64.21 63.61 1s72 n SER 7 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1s72 n GLN 8 N -1.01 0.19 0.21 1.43 1.13 -0.37 -4.00 117.38 114.95 1s72 n GLN 8 Ca 0.18 0.12 0.07 0.00 -1.94 0.00 0.00 57.00 55.42 1s72 n GLN 8 Cb 0.21 -1.68 0.44 0.00 0.11 0.00 0.00 30.24 29.32 1s72 n GLN 8 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 1s72 h GLY 9 N 4.67 0.00 -0.56 1.08 0.00 -1.67 -3.10 103.07 103.50 1s72 h GLY 9 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1s72 h GLY 9 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.82 1s72 n LYS 10 N -3.65 1.41 -2.87 4.80 5.02 -1.26 -4.70 118.16 116.91 1s72 n LYS 10 Ca -0.01 -0.64 -0.44 0.00 -2.02 0.00 0.00 58.31 55.21 1s72 n LYS 10 Cb 0.42 -1.19 0.00 0.00 -0.02 0.00 0.00 35.03 34.25 1s72 n LYS 10 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1s72 n LYS 11 N -0.02 3.37 -1.16 1.97 5.02 -1.18 -4.56 118.16 121.61 1s72 n LYS 11 Ca 0.08 -3.77 0.04 0.00 -2.02 0.00 0.00 58.31 52.64 1s72 n LYS 11 Cb 0.16 -3.08 0.10 0.00 -0.02 0.00 0.00 35.03 32.20 1s72 n LYS 11 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 1s72 n ASN 12 N 5.78 1.43 -4.72 4.39 6.94 -1.26 -5.04 115.26 122.77 1s72 n ASN 12 Ca 0.38 -2.88 -0.35 0.00 -0.02 0.00 0.00 54.58 51.71 1s72 n ASN 12 Cb 0.43 -0.41 -0.08 0.00 -2.36 0.00 0.00 39.78 37.36 1s72 n ASN 12 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 1s72 s THR 13 N -1.65 5.11 -0.21 5.53 2.01 -1.26 -5.08 115.64 120.10 1s72 s THR 13 Ca 0.36 0.07 -0.18 0.00 0.31 0.00 0.00 61.69 62.25 1s72 s THR 13 Cb 0.38 -3.28 -0.03 0.00 0.01 0.00 0.00 72.50 69.58 1s72 s THR 13 CO -0.12 0.50 0.52 -0.89 -0.69 0.00 0.00 174.62 173.94 1s72 s THR 14 N -0.05 5.10 0.00 -0.82 2.01 -1.26 -4.94 115.64 115.68 1s72 s THR 14 Ca 0.08 0.95 0.00 0.00 0.31 0.00 0.00 61.69 63.03 1s72 s THR 14 Cb -0.12 -3.84 0.00 0.00 0.01 0.00 0.00 72.50 68.55 1s72 s THR 14 CO 0.00 0.16 0.00 0.35 -0.69 0.00 0.00 174.62 174.45 1s72 n THR 15 N 4.64 0.00 -2.28 -0.82 -2.24 -1.26 -4.76 114.28 107.57 1s72 n THR 15 Ca -0.05 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.31 1s72 n THR 15 Cb 0.50 -0.48 -0.03 0.00 -2.10 0.00 0.00 70.33 68.22 1s72 n THR 15 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1s72 s HIS 16 N -0.09 2.96 0.23 4.78 3.76 -1.26 0.09 115.29 125.76 1s72 s HIS 16 Ca 0.00 0.93 0.03 0.00 -0.15 0.00 0.00 55.06 55.86 1s72 s HIS 16 Cb 0.00 -3.60 -0.05 0.00 1.11 0.00 0.00 32.58 30.03 1s72 s HIS 16 CO 0.00 -2.17 0.01 0.95 -0.85 0.00 0.00 174.74 172.69 1s72 s THR 17 N 2.24 0.91 -0.10 1.30 -4.23 0.34 -4.79 115.64 111.30 1s72 s THR 17 Ca 0.62 -2.02 -0.36 0.00 -1.18 0.00 0.00 61.69 58.75 1s72 s THR 17 Cb -0.30 -2.36 -0.14 0.00 1.34 0.00 0.00 72.50 71.04 1s72 s THR 17 CO 0.26 -0.29 1.74 1.17 -0.54 0.00 0.00 174.62 176.95 1s72 n LYS 18 N -0.40 1.72 -2.86 3.99 3.00 -1.26 0.27 118.16 122.63 1s72 n LYS 18 Ca -0.04 0.63 -0.41 0.00 -0.00 0.00 0.00 58.31 58.49 1s72 n LYS 18 Cb 0.64 -2.39 -0.04 0.00 0.00 0.00 0.00 35.03 33.24 1s72 n LYS 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1s72 h ARG 20 N 6.11 1.19 0.17 0.00 2.43 -1.91 -0.99 114.38 121.38 1s72 h ARG 20 Ca -0.42 -0.07 -0.24 0.00 -0.81 0.00 0.00 59.98 58.43 1s72 h ARG 20 Cb 1.21 -0.27 0.02 0.00 -0.42 0.00 0.00 29.97 30.51 1s72 h ARG 20 CO 0.73 0.79 -1.12 -0.09 -1.51 0.00 0.00 179.97 178.77 1s72 h ARG 21 N 1.22 0.35 0.00 0.20 2.43 -1.97 -3.41 114.38 113.20 1s72 h ARG 21 Ca 0.39 -0.60 0.00 0.00 -0.81 0.00 0.00 59.98 58.95 1s72 h ARG 21 Cb 0.01 0.23 0.00 0.00 -0.42 0.00 0.00 29.97 29.78 1s72 h ARG 21 CO -0.12 1.29 -0.88 0.00 -1.51 0.00 0.00 179.97 178.75 1s72 n GLY 23 N 1.52 1.45 3.84 0.00 0.00 -0.38 -5.00 105.19 106.63 1s72 n GLY 23 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1s72 n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s72 s GLU 24 N -0.46 4.05 -1.46 1.61 0.41 -1.26 -4.51 118.70 117.08 1s72 s GLU 24 Ca 0.00 0.85 -0.12 0.00 -0.41 0.00 0.00 54.97 55.30 1s72 s GLU 24 Cb 0.00 -2.29 0.03 0.00 -1.78 0.00 0.00 34.13 30.09 1s72 s GLU 24 CO 0.00 0.00 2.37 1.17 -0.49 0.00 0.00 175.26 178.31 1s72 n LYS 25 N -0.76 3.32 0.00 1.61 4.81 -1.26 0.33 118.16 126.21 1s72 n LYS 25 Ca 0.05 -2.72 0.00 0.00 -0.87 0.00 0.00 58.31 54.77 1s72 n LYS 25 Cb 0.54 -3.06 0.00 0.00 0.02 0.00 0.00 35.03 32.53 1s72 n LYS 25 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 1s72 n SER 26 N 4.78 0.44 -4.59 3.14 7.64 -0.90 -4.42 113.62 119.72 1s72 n SER 26 Ca 0.57 -1.08 -0.42 0.00 1.01 0.00 0.00 58.87 58.95 1s72 n SER 26 Cb 0.34 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.51 1s72 n SER 26 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 1s72 s TYR 27 N -0.08 2.55 -0.62 1.43 5.04 0.14 -1.72 117.35 124.09 1s72 s TYR 27 Ca 0.00 0.57 -0.27 0.00 -2.44 0.00 0.00 57.07 54.93 1s72 s TYR 27 Cb 0.00 -4.43 -0.00 0.00 0.35 0.00 0.00 41.96 37.88 1s72 s TYR 27 CO 0.00 -1.67 1.65 -1.58 -1.34 0.00 0.00 175.55 172.61 1s72 s HIS 28 N 5.16 1.91 -0.65 4.97 5.65 -0.41 0.13 115.29 132.05 1s72 s HIS 28 Ca 0.51 0.53 0.11 0.00 0.25 0.00 0.00 55.06 56.45 1s72 s HIS 28 Cb -0.09 -4.27 0.57 0.00 -1.18 0.00 0.00 32.58 27.61 1s72 s HIS 28 CO 0.29 -2.23 1.34 -2.37 -0.65 0.00 0.00 174.74 171.11 1s72 n THR 29 N 6.96 1.48 0.04 0.89 5.66 0.11 0.13 114.28 129.55 1s72 n THR 29 Ca 0.15 0.56 -0.22 0.00 -3.05 0.00 0.00 64.05 61.49 1s72 n THR 29 Cb 0.51 -1.54 -0.14 0.00 -1.55 0.00 0.00 70.33 67.61 1s72 n THR 29 CO 0.00 0.00 0.00 0.11 -3.05 0.00 0.00 175.07 172.13 1s72 h LYS 30 N 0.00 0.32 0.00 1.09 1.79 -1.86 -3.37 116.57 114.54 1s72 h LYS 30 Ca 0.00 -0.54 0.00 0.00 -2.18 0.00 0.00 60.65 57.93 1s72 h LYS 30 Cb 0.04 0.20 0.00 0.00 -1.58 0.00 0.00 32.23 30.89 1s72 h LYS 30 CO 0.00 1.26 -1.05 1.63 -1.08 0.00 0.00 179.45 180.21 1s72 n LYS 31 N -3.64 0.53 -3.50 3.15 5.02 -0.62 -4.97 118.16 114.13 1s72 n LYS 31 Ca -0.27 0.08 -0.20 0.00 -2.02 0.00 0.00 58.31 55.89 1s72 n LYS 31 Cb 1.03 -1.76 0.08 0.00 -0.02 0.00 0.00 35.03 34.36 1s72 n LYS 31 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1s72 n LYS 32 N -2.49 -7.23 -3.76 1.97 4.76 0.35 -5.00 118.16 106.75 1s72 n LYS 32 Ca 0.00 0.83 -0.13 0.00 -2.87 0.00 0.00 58.31 56.14 1s72 n LYS 32 Cb 0.53 -5.85 -0.14 0.00 -1.84 0.00 0.00 35.03 27.72 1s72 n LYS 32 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1s72 s VAL 33 N -3.34 -0.04 -0.18 -0.18 1.01 -1.21 -4.48 120.40 111.98 1s72 s VAL 33 Ca 0.28 0.15 -0.22 0.00 0.00 0.00 0.00 61.98 62.20 1s72 s VAL 33 Cb -0.13 -0.22 -0.03 0.00 0.00 0.00 0.00 36.38 36.01 1s72 s VAL 33 CO 0.72 0.06 0.66 0.00 0.00 0.00 0.00 175.10 176.54 1s72 n SER 35 N 4.92 0.38 -0.12 0.00 3.41 -0.70 -1.26 113.62 120.25 1s72 n SER 35 Ca -0.01 0.55 -0.23 0.00 -0.26 0.00 0.00 58.87 58.93 1s72 n SER 35 Cb 0.50 -0.65 -0.09 0.00 -0.26 0.00 0.00 64.21 63.70 1s72 n SER 35 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1s72 n SER 36 N -1.88 1.91 -0.12 4.04 2.88 -1.26 -4.71 113.62 114.48 1s72 n SER 36 Ca 0.05 0.40 0.08 0.00 -1.33 0.00 0.00 58.87 58.06 1s72 n SER 36 Cb 0.32 -0.88 -0.06 0.00 -0.75 0.00 0.00 64.21 62.84 1s72 n SER 36 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1s72 n GLY 38 N 1.30 1.00 3.64 0.00 0.00 -0.39 -0.62 105.19 110.12 1s72 n GLY 38 Ca 0.04 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.57 1s72 n GLY 38 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1s72 n PHE 39 N -2.00 1.99 0.00 1.61 7.35 -1.26 -0.50 117.46 124.65 1s72 n PHE 39 Ca 0.00 0.40 0.00 0.00 -0.76 0.00 0.00 57.45 57.09 1s72 n PHE 39 Cb 0.00 -2.47 0.00 0.00 0.35 0.00 0.00 39.48 37.36 1s72 n PHE 39 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1s72 n GLY 40 N 3.16 3.03 0.43 7.13 0.00 -1.26 -0.48 105.19 117.20 1s72 n GLY 40 Ca 0.18 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.15 1s72 n GLY 40 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1s72 n LYS 41 N -1.91 0.13 -4.59 1.61 4.81 0.35 -4.88 118.16 113.67 1s72 n LYS 41 Ca 0.00 0.04 -0.23 0.00 -0.87 0.00 0.00 58.31 57.26 1s72 n LYS 41 Cb 0.00 -0.91 -0.15 0.00 0.02 0.00 0.00 35.03 33.99 1s72 n LYS 41 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1s72 s SER 42 N -5.05 1.61 0.12 3.14 0.15 -0.04 -5.00 113.70 108.64 1s72 s SER 42 Ca -0.08 -0.25 -0.13 0.00 0.70 0.00 0.00 55.95 56.19 1s72 s SER 42 Cb 0.03 -0.36 -0.05 0.00 -1.71 0.00 0.00 66.02 63.93 1s72 s SER 42 CO 0.12 0.12 1.47 0.00 1.20 0.00 0.00 173.24 176.15 1s72 h ALA 43 N 6.16 0.52 -2.42 5.45 0.00 -1.97 -3.40 119.26 123.59 1s72 h ALA 43 Ca -0.33 -0.40 -0.51 0.00 0.00 0.00 0.00 54.91 53.67 1s72 h ALA 43 Cb 1.17 -0.12 0.10 0.00 0.00 0.00 0.00 17.79 18.94 1s72 h ALA 43 CO 0.48 0.53 0.37 0.15 0.00 0.00 0.00 179.25 180.78 1s72 s LYS 44 N -4.49 2.85 0.15 0.00 1.02 -1.26 -4.99 119.74 113.02 1s72 s LYS 44 Ca -0.12 1.33 -0.30 0.00 0.02 0.00 0.00 55.97 56.90 1s72 s LYS 44 Cb 0.10 -1.96 -0.07 0.00 -0.52 0.00 0.00 37.83 35.38 1s72 s LYS 44 CO 0.85 -1.20 0.98 1.03 -0.92 0.00 0.00 175.35 176.09 1s72 s ARG 45 N -4.18 4.71 0.20 1.68 1.81 -1.26 -4.86 118.95 117.05 1s72 s ARG 45 Ca 0.66 1.51 -0.31 0.00 -1.72 0.00 0.00 55.73 55.86 1s72 s ARG 45 Cb -0.19 -3.34 -0.11 0.00 -0.45 0.00 0.00 34.95 30.86 1s72 s ARG 45 CO 0.42 0.24 1.62 0.50 -0.68 0.00 0.00 175.30 177.40 1s72 s ARG 46 N -0.28 4.17 -0.26 3.54 3.52 0.20 -4.98 118.95 124.86 1s72 s ARG 46 Ca 0.46 2.48 -0.26 0.00 -0.13 0.00 0.00 55.73 58.28 1s72 s ARG 46 Cb -0.25 -3.11 0.12 0.00 -1.56 0.00 0.00 34.95 30.16 1s72 s ARG 46 CO 0.31 -0.65 1.03 0.34 -0.81 0.00 0.00 175.30 175.52 1s72 s ASP 47 N 1.03 -0.43 0.02 -2.12 -1.08 -1.26 -4.83 116.67 108.00 1s72 s ASP 47 Ca 0.70 0.80 0.00 0.00 -0.52 0.00 0.00 52.55 53.53 1s72 s ASP 47 Cb -0.46 0.79 -0.02 0.00 -1.46 0.00 0.00 42.92 41.77 1s72 s ASP 47 CO 0.34 -0.18 -0.04 -0.31 0.52 0.00 0.00 175.17 175.51 1s72 s TYR 48 N 0.04 0.31 0.28 -5.34 1.51 -1.26 -5.04 117.35 107.86 1s72 s TYR 48 Ca 0.03 -0.50 0.23 0.00 -1.01 0.00 0.00 57.07 55.81 1s72 s TYR 48 Cb -0.04 -0.21 1.04 0.00 -0.11 0.00 0.00 41.96 42.63 1s72 s TYR 48 CO -0.05 -0.17 1.90 0.93 -1.11 0.00 0.00 175.55 177.05 1s72 h GLU 49 N 4.69 0.00 0.00 -0.62 4.39 -2.01 -2.51 114.58 118.53 1s72 h GLU 49 Ca -0.32 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.38 1s72 h GLU 49 Cb 1.21 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 1s72 h GLU 49 CO 0.41 0.24 0.00 -2.67 -1.16 0.00 0.00 179.01 175.83 1s72 n TRP 50 N -3.61 0.00 1.23 4.33 4.27 -1.26 -2.81 117.44 119.59 1s72 n TRP 50 Ca -0.01 0.00 0.12 0.00 -3.89 0.00 0.00 57.50 53.72 1s72 n TRP 50 Cb 0.37 -0.07 0.64 0.00 -1.36 0.00 0.00 31.31 30.89 1s72 n TRP 50 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 1s72 n GLN 51 N -1.07 0.43 -4.07 -2.67 6.02 -0.94 -4.77 117.38 110.31 1s72 n GLN 51 Ca 0.16 0.05 -0.10 0.00 -0.01 0.00 0.00 57.00 57.10 1s72 n GLN 51 Cb 0.11 -1.50 -0.08 0.00 1.02 0.00 0.00 30.24 29.78 1s72 n GLN 51 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 1s72 s SER 52 N -2.46 0.13 0.57 1.08 1.04 -1.12 -5.11 113.70 107.82 1s72 s SER 52 Ca 0.26 -1.09 -0.20 0.00 0.48 0.00 0.00 55.95 55.39 1s72 s SER 52 Cb 0.16 0.40 -0.04 0.00 0.10 0.00 0.00 66.02 66.64 1s72 s SER 52 CO 0.35 -0.86 1.29 -0.54 0.98 0.00 0.00 173.24 174.47 1s72 s LYS 53 N -4.04 3.04 0.26 4.02 -0.14 -1.26 -4.92 119.74 116.70 1s72 s LYS 53 Ca 0.24 2.05 -0.03 0.00 -1.36 0.00 0.00 55.97 56.88 1s72 s LYS 53 Cb 0.05 -2.11 0.52 0.00 -1.68 0.00 0.00 37.83 34.61 1s72 s LYS 53 CO 0.04 -1.21 1.68 0.00 -0.76 0.00 0.00 175.35 175.10 1s72 h ALA 54 N 1.20 1.05 -0.66 5.17 0.00 -1.96 -1.52 119.26 122.53 1s72 h ALA 54 Ca -0.51 0.17 -0.35 0.00 0.00 0.00 0.00 54.91 54.23 1s72 h ALA 54 Cb 1.30 0.23 -0.21 0.00 0.00 0.00 0.00 17.79 19.11 1s72 h ALA 54 CO 0.56 -0.35 0.44 0.41 0.00 0.00 0.00 179.25 180.32 1s72 n GLY 55 N -1.36 3.68 0.00 0.00 0.00 -1.26 -5.14 105.19 101.11 1s72 n GLY 55 Ca 0.16 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.44 1s72 n GLY 55 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11