#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n8r s GLY 2 N 0.00 2.89 0.00 3.41 0.00 -1.26 -4.86 107.32 107.50 1n8r s GLY 2 Ca 0.00 0.95 0.28 0.00 0.00 0.00 0.00 44.72 45.95 1n8r s GLY 2 CO 0.00 1.48 1.96 0.00 0.00 0.00 0.00 173.10 176.54 1n8r n ALA 3 N 0.27 2.63 -1.36 3.20 0.00 -1.26 -3.33 120.51 120.67 1n8r n ALA 3 Ca 0.03 -0.28 0.00 0.00 0.00 0.00 0.00 53.44 53.19 1n8r n ALA 3 Cb 0.46 -1.35 0.00 0.00 0.00 0.00 0.00 19.45 18.56 1n8r n ALA 3 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1n8r n GLY 4 N 1.03 0.73 0.31 0.00 0.00 -1.26 -4.54 105.19 101.45 1n8r n GLY 4 Ca 0.20 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.13 1n8r n GLY 4 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1n8r h THR 5 N 0.00 0.33 -0.39 2.61 2.02 -2.01 -1.26 112.91 114.21 1n8r h THR 5 Ca 0.00 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.29 1n8r h THR 5 Cb 0.00 0.33 -0.02 0.00 -1.74 0.00 0.00 68.15 66.72 1n8r h THR 5 CO 0.00 0.00 0.36 1.55 0.37 0.00 0.00 175.52 177.80 1n8r h PRO 6 N -0.32 0.00 -0.28 6.66 0.13 -1.91 0.23 132.00 136.53 1n8r h PRO 6 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1n8r h PRO 6 Cb 0.51 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.64 1n8r h PRO 6 CO -0.38 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 177.82 1n8r n SER 7 N -3.94 2.15 0.11 1.44 7.64 -0.49 -3.72 113.62 116.81 1n8r n SER 7 Ca 0.06 -1.84 0.10 0.00 1.01 0.00 0.00 58.87 58.20 1n8r n SER 7 Cb 0.54 -0.18 0.02 0.00 -1.01 0.00 0.00 64.21 63.57 1n8r n SER 7 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 1n8r h GLN 8 N 2.68 0.00 0.00 1.43 1.08 -0.31 -3.37 115.11 116.62 1n8r h GLN 8 Ca 0.00 0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.17 1n8r h GLN 8 Cb 0.60 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.02 1n8r h GLN 8 CO 0.00 0.06 -0.14 0.78 -0.95 0.00 0.00 178.83 178.58 1n8r h GLY 9 N 3.94 0.00 0.66 3.46 0.00 -1.64 -2.63 103.07 106.85 1n8r h GLY 9 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.31 1n8r h GLY 9 CO 0.01 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.83 1n8r n LYS 10 N -3.88 1.09 -2.18 4.80 5.02 -1.26 -4.64 118.16 117.11 1n8r n LYS 10 Ca -0.02 -0.13 -0.43 0.00 -2.02 0.00 0.00 58.31 55.71 1n8r n LYS 10 Cb 0.24 -1.43 0.00 0.00 -0.02 0.00 0.00 35.03 33.82 1n8r n LYS 10 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1n8r n LYS 11 N -0.77 3.12 -1.02 1.97 5.02 -0.99 -4.54 118.16 120.95 1n8r n LYS 11 Ca 0.20 -3.05 0.03 0.00 -2.02 0.00 0.00 58.31 53.46 1n8r n LYS 11 Cb 0.13 -3.27 0.14 0.00 -0.02 0.00 0.00 35.03 32.01 1n8r n LYS 11 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 1n8r n ASN 12 N 6.33 1.82 -4.85 4.39 6.94 -1.26 -5.03 115.26 123.60 1n8r n ASN 12 Ca 0.48 -3.37 -0.35 0.00 -0.02 0.00 0.00 54.58 51.32 1n8r n ASN 12 Cb 0.41 -0.46 -0.06 0.00 -2.36 0.00 0.00 39.78 37.31 1n8r n ASN 12 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 1n8r s THR 13 N -2.60 5.25 -0.21 5.53 2.01 -1.26 -5.09 115.64 119.27 1n8r s THR 13 Ca 0.38 -0.03 -0.10 0.00 0.31 0.00 0.00 61.69 62.25 1n8r s THR 13 Cb 0.38 -3.34 -0.05 0.00 0.01 0.00 0.00 72.50 69.50 1n8r s THR 13 CO -0.08 0.50 0.13 -0.89 -0.69 0.00 0.00 174.62 173.59 1n8r s THR 14 N -1.12 5.30 0.00 -0.82 2.01 -1.26 -4.98 115.64 114.78 1n8r s THR 14 Ca 0.19 0.15 0.00 0.00 0.31 0.00 0.00 61.69 62.35 1n8r s THR 14 Cb -0.12 -3.43 0.00 0.00 0.01 0.00 0.00 72.50 68.96 1n8r s THR 14 CO 0.09 0.41 0.00 0.35 -0.69 0.00 0.00 174.62 174.79 1n8r n THR 15 N 3.75 0.00 -2.56 -0.82 -2.24 -1.26 -4.77 114.28 106.38 1n8r n THR 15 Ca -0.16 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.20 1n8r n THR 15 Cb 0.52 -0.47 -0.03 0.00 -2.10 0.00 0.00 70.33 68.25 1n8r n THR 15 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 1n8r s HIS 16 N -0.35 3.50 0.26 4.78 3.76 -1.26 0.16 115.29 126.14 1n8r s HIS 16 Ca 0.00 1.47 0.02 0.00 -0.15 0.00 0.00 55.06 56.40 1n8r s HIS 16 Cb 0.00 -3.28 -0.05 0.00 1.11 0.00 0.00 32.58 30.36 1n8r s HIS 16 CO 0.00 -0.69 0.07 0.95 -0.85 0.00 0.00 174.74 174.22 1n8r s THR 17 N 1.28 0.73 -0.05 1.30 -4.23 0.69 -4.79 115.64 110.58 1n8r s THR 17 Ca 0.55 -2.00 -0.37 0.00 -1.18 0.00 0.00 61.69 58.69 1n8r s THR 17 Cb -0.24 -2.57 -0.15 0.00 1.34 0.00 0.00 72.50 70.88 1n8r s THR 17 CO 0.27 -0.10 1.62 1.17 -0.54 0.00 0.00 174.62 177.05 1n8r n LYS 18 N -0.47 1.57 -3.05 3.99 3.00 -1.26 0.07 118.16 122.02 1n8r n LYS 18 Ca -0.02 0.57 -0.40 0.00 -0.00 0.00 0.00 58.31 58.47 1n8r n LYS 18 Cb 0.66 -2.29 -0.05 0.00 0.00 0.00 0.00 35.03 33.35 1n8r n LYS 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1n8r h ARG 20 N 6.82 0.51 0.00 0.00 2.43 -1.90 -1.54 114.38 120.70 1n8r h ARG 20 Ca -0.40 -0.03 -0.11 0.00 -0.81 0.00 0.00 59.98 58.63 1n8r h ARG 20 Cb 1.19 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.61 1n8r h ARG 20 CO 0.76 0.34 -0.62 -0.09 -1.51 0.00 0.00 179.97 178.84 1n8r h ARG 21 N 0.53 0.00 -0.00 0.20 2.43 -1.96 -3.41 114.38 112.16 1n8r h ARG 21 Ca 0.31 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.48 1n8r h ARG 21 Cb 0.51 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.06 1n8r h ARG 21 CO -0.10 0.88 -0.86 0.00 -1.51 0.00 0.00 179.97 178.38 1n8r n GLY 23 N 1.43 2.12 3.88 0.00 0.00 -0.58 -5.00 105.19 107.05 1n8r n GLY 23 Ca 0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.76 1n8r n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1n8r s GLU 24 N -0.16 3.59 -1.25 1.61 0.41 -1.26 -4.48 118.70 117.17 1n8r s GLU 24 Ca 0.00 0.58 -0.10 0.00 -0.41 0.00 0.00 54.97 55.04 1n8r s GLU 24 Cb 0.00 -2.18 0.18 0.00 -1.78 0.00 0.00 34.13 30.35 1n8r s GLU 24 CO 0.00 -0.44 1.74 1.17 -0.49 0.00 0.00 175.26 177.24 1n8r n LYS 25 N -2.54 3.63 -0.01 1.61 4.81 -1.26 0.16 118.16 124.55 1n8r n LYS 25 Ca 0.04 -3.69 0.00 0.00 -0.87 0.00 0.00 58.31 53.79 1n8r n LYS 25 Cb 0.54 -2.91 0.00 0.00 0.02 0.00 0.00 35.03 32.68 1n8r n LYS 25 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 1n8r n SER 26 N 4.05 0.19 -4.60 3.14 7.64 -0.61 -4.44 113.62 118.99 1n8r n SER 26 Ca 0.38 -1.12 -0.43 0.00 1.01 0.00 0.00 58.87 58.71 1n8r n SER 26 Cb 0.37 -0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.53 1n8r n SER 26 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 1n8r s TYR 27 N -0.10 3.01 -0.74 1.43 5.04 0.11 -0.94 117.35 125.16 1n8r s TYR 27 Ca 0.00 0.69 -0.26 0.00 -2.44 0.00 0.00 57.07 55.06 1n8r s TYR 27 Cb 0.00 -3.84 0.04 0.00 0.35 0.00 0.00 41.96 38.51 1n8r s TYR 27 CO 0.00 -0.95 1.24 -1.58 -1.34 0.00 0.00 175.55 172.92 1n8r s HIS 28 N 3.69 2.35 0.64 4.97 5.65 -0.76 0.25 115.29 132.07 1n8r s HIS 28 Ca 0.40 -0.16 0.34 0.00 0.25 0.00 0.00 55.06 55.88 1n8r s HIS 28 Cb -0.11 -4.59 1.87 0.00 -1.18 0.00 0.00 32.58 28.57 1n8r s HIS 28 CO 0.22 -2.01 2.11 0.00 -0.65 0.00 0.00 174.74 174.41 1n8r h THR 29 N 6.06 0.17 0.03 0.89 1.03 -0.61 2.53 112.91 123.01 1n8r h THR 29 Ca -0.26 0.00 -0.27 0.00 -0.01 0.00 0.00 66.41 65.88 1n8r h THR 29 Cb 1.05 0.82 -0.03 0.00 -1.07 0.00 0.00 68.15 68.92 1n8r h THR 29 CO 1.27 0.00 -1.42 0.11 -0.01 0.00 0.00 175.52 175.47 1n8r h LYS 30 N 0.00 0.07 0.00 0.00 1.79 -1.86 -3.34 116.57 113.23 1n8r h LYS 30 Ca 0.04 -0.11 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1n8r h LYS 30 Cb 0.44 0.04 0.00 0.00 -1.58 0.00 0.00 32.23 31.13 1n8r h LYS 30 CO -0.00 0.84 -1.19 1.63 -1.08 0.00 0.00 179.45 179.65 1n8r n LYS 31 N -3.26 0.24 -3.94 3.15 5.02 0.11 -4.99 118.16 114.48 1n8r n LYS 31 Ca -0.11 -0.04 -0.30 0.00 -2.02 0.00 0.00 58.31 55.84 1n8r n LYS 31 Cb 1.01 -1.54 0.02 0.00 -0.02 0.00 0.00 35.03 34.50 1n8r n LYS 31 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1n8r n LYS 32 N -1.82 -5.02 -3.76 1.97 4.76 0.83 -4.96 118.16 110.15 1n8r n LYS 32 Ca 0.02 0.56 -0.13 0.00 -2.87 0.00 0.00 58.31 55.89 1n8r n LYS 32 Cb 0.42 -5.36 -0.13 0.00 -1.84 0.00 0.00 35.03 28.12 1n8r n LYS 32 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1n8r s VAL 33 N -3.37 -0.03 -0.16 -0.18 1.01 -1.21 -4.52 120.40 111.94 1n8r s VAL 33 Ca 0.58 0.10 -0.28 0.00 0.00 0.00 0.00 61.98 62.39 1n8r s VAL 33 Cb -0.29 -0.30 -0.01 0.00 0.00 0.00 0.00 36.38 35.77 1n8r s VAL 33 CO 0.85 0.04 0.94 0.00 0.00 0.00 0.00 175.10 176.93 1n8r h SER 35 N 7.27 0.00 0.00 0.00 4.64 -1.39 -1.29 113.55 122.77 1n8r h SER 35 Ca -0.28 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 60.91 1n8r h SER 35 Cb 1.12 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.19 1n8r h SER 35 CO 0.87 0.00 -1.24 -0.24 -0.87 0.00 0.00 176.83 175.36 1n8r n SER 36 N -2.53 1.90 -0.84 4.97 2.88 -1.26 -4.70 113.62 114.03 1n8r n SER 36 Ca 0.03 0.43 0.12 0.00 -1.33 0.00 0.00 58.87 58.12 1n8r n SER 36 Cb 0.35 -0.82 0.10 0.00 -0.75 0.00 0.00 64.21 63.08 1n8r n SER 36 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1n8r n GLY 38 N 1.36 0.77 3.64 0.00 0.00 -0.49 -1.73 105.19 108.74 1n8r n GLY 38 Ca 0.13 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.68 1n8r n GLY 38 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1n8r n PHE 39 N -2.20 1.96 0.00 1.61 7.35 -1.26 -0.12 117.46 124.79 1n8r n PHE 39 Ca 0.00 0.46 0.00 0.00 -0.76 0.00 0.00 57.45 57.15 1n8r n PHE 39 Cb 0.01 -2.43 0.00 0.00 0.35 0.00 0.00 39.48 37.41 1n8r n PHE 39 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1n8r n GLY 40 N 2.53 3.35 0.54 7.13 0.00 -1.26 -1.00 105.19 116.47 1n8r n GLY 40 Ca 0.15 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.08 1n8r n GLY 40 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1n8r n LYS 41 N -2.00 0.19 -4.54 1.61 4.81 0.72 -4.88 118.16 114.06 1n8r n LYS 41 Ca 0.00 0.07 -0.22 0.00 -0.87 0.00 0.00 58.31 57.29 1n8r n LYS 41 Cb 0.00 -0.90 -0.14 0.00 0.02 0.00 0.00 35.03 34.00 1n8r n LYS 41 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1n8r s SER 42 N -5.48 1.71 0.06 3.14 0.15 0.82 -5.00 113.70 109.11 1n8r s SER 42 Ca -0.12 -0.35 -0.17 0.00 0.70 0.00 0.00 55.95 56.02 1n8r s SER 42 Cb 0.04 -0.16 -0.15 0.00 -1.71 0.00 0.00 66.02 64.05 1n8r s SER 42 CO 0.16 0.12 1.30 0.00 1.20 0.00 0.00 173.24 176.02 1n8r h ALA 43 N 5.41 0.27 -2.35 5.45 0.00 -1.96 -3.40 119.26 122.68 1n8r h ALA 43 Ca -0.36 -0.46 -0.51 0.00 0.00 0.00 0.00 54.91 53.58 1n8r h ALA 43 Cb 1.17 -0.04 0.12 0.00 0.00 0.00 0.00 17.79 19.04 1n8r h ALA 43 CO 0.47 0.37 0.34 0.15 0.00 0.00 0.00 179.25 180.58 1n8r s LYS 44 N -3.94 2.49 0.12 0.00 1.02 -1.26 -4.99 119.74 113.18 1n8r s LYS 44 Ca -0.13 1.21 -0.28 0.00 0.02 0.00 0.00 55.97 56.79 1n8r s LYS 44 Cb 0.06 -1.92 -0.06 0.00 -0.52 0.00 0.00 37.83 35.39 1n8r s LYS 44 CO 0.82 -1.47 0.88 1.03 -0.92 0.00 0.00 175.35 175.69 1n8r s ARG 45 N -4.68 4.65 0.15 1.68 1.81 -1.26 -4.86 118.95 116.44 1n8r s ARG 45 Ca 0.62 1.31 -0.32 0.00 -1.72 0.00 0.00 55.73 55.63 1n8r s ARG 45 Cb -0.18 -3.34 -0.12 0.00 -0.45 0.00 0.00 34.95 30.86 1n8r s ARG 45 CO 0.52 0.33 1.77 -2.13 -0.68 0.00 0.00 175.30 175.10 1n8r n ARG 46 N 2.44 2.68 -3.64 3.54 0.63 -0.71 -4.95 116.66 116.66 1n8r n ARG 46 Ca -0.01 0.97 -0.08 0.00 -0.92 0.00 0.00 57.85 57.81 1n8r n ARG 46 Cb 0.49 -2.83 -0.07 0.00 0.45 0.00 0.00 32.46 30.50 1n8r n ARG 46 CO 0.00 0.00 0.00 0.34 -2.51 0.00 0.00 177.63 175.46 1n8r s ASP 47 N 2.02 -0.56 0.02 6.15 -1.08 -1.26 -4.84 116.67 117.11 1n8r s ASP 47 Ca 0.80 1.02 0.03 0.00 -0.52 0.00 0.00 52.55 53.87 1n8r s ASP 47 Cb -0.52 1.10 -0.01 0.00 -1.46 0.00 0.00 42.92 42.02 1n8r s ASP 47 CO 0.36 -0.17 -0.10 -0.31 0.52 0.00 0.00 175.17 175.48 1n8r s TYR 48 N 0.65 0.84 0.43 -5.34 1.51 -1.26 -5.03 117.35 109.14 1n8r s TYR 48 Ca -0.01 -0.27 0.13 0.00 -1.01 0.00 0.00 57.07 55.90 1n8r s TYR 48 Cb -0.05 -0.51 0.94 0.00 -0.11 0.00 0.00 41.96 42.23 1n8r s TYR 48 CO -0.08 -0.01 1.98 0.93 -1.11 0.00 0.00 175.55 177.25 1n8r h GLU 49 N 5.34 0.07 0.00 -0.62 4.39 -2.01 -2.07 114.58 119.69 1n8r h GLU 49 Ca -0.33 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.35 1n8r h GLU 49 Cb 1.19 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.83 1n8r h GLU 49 CO 0.46 0.23 0.00 -2.67 -1.16 0.00 0.00 179.01 175.87 1n8r n TRP 50 N -4.32 0.00 0.68 4.33 4.27 -1.26 -2.62 117.44 118.52 1n8r n TRP 50 Ca -0.02 0.00 0.08 0.00 -3.89 0.00 0.00 57.50 53.68 1n8r n TRP 50 Cb 0.24 -0.01 0.40 0.00 -1.36 0.00 0.00 31.31 30.58 1n8r n TRP 50 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 1n8r n GLN 51 N -1.01 0.08 -3.96 -2.67 6.02 -0.78 -4.77 117.38 110.29 1n8r n GLN 51 Ca 0.12 0.17 -0.09 0.00 -0.01 0.00 0.00 57.00 57.19 1n8r n GLN 51 Cb 0.06 -1.50 -0.07 0.00 1.02 0.00 0.00 30.24 29.74 1n8r n GLN 51 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 1n8r s SER 52 N -2.86 0.10 0.39 1.08 1.04 -1.08 -5.13 113.70 107.25 1n8r s SER 52 Ca 0.11 -0.87 -0.27 0.00 0.48 0.00 0.00 55.95 55.40 1n8r s SER 52 Cb 0.12 0.39 -0.11 0.00 0.10 0.00 0.00 66.02 66.52 1n8r s SER 52 CO 0.30 -0.83 1.41 0.29 0.98 0.00 0.00 173.24 175.38 1n8r n LYS 53 N -0.16 2.38 -0.43 4.02 4.76 -1.26 -4.86 118.16 122.61 1n8r n LYS 53 Ca -0.09 0.84 0.37 0.00 -2.87 0.00 0.00 58.31 56.56 1n8r n LYS 53 Cb 0.63 -2.55 0.71 0.00 -1.84 0.00 0.00 35.03 31.97 1n8r n LYS 53 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1n8r h ALA 54 N 2.61 3.07 -0.90 7.82 0.00 -1.96 0.20 119.26 130.10 1n8r h ALA 54 Ca -0.49 -0.00 -0.61 0.00 0.00 0.00 0.00 54.91 53.81 1n8r h ALA 54 Cb 1.26 0.11 -0.31 0.00 0.00 0.00 0.00 17.79 18.85 1n8r h ALA 54 CO 0.62 -1.52 0.40 0.41 0.00 0.00 0.00 179.25 179.16 1n8r n GLY 55 N -1.71 5.83 0.00 0.00 0.00 -1.26 -5.16 105.19 102.89 1n8r n GLY 55 Ca 0.32 -2.23 0.00 0.00 0.00 0.00 0.00 46.02 44.11 1n8r n GLY 55 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11