#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a1t h GLN 2 N 0.00 -0.06 -3.32 2.12 4.20 -2.09 -3.49 115.11 112.46 1a1t h GLN 2 Ca 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.70 1a1t h GLN 2 Cb 0.00 0.01 0.01 0.00 0.30 0.00 0.00 27.48 27.81 1a1t h GLN 2 CO 0.00 -0.04 -0.06 1.17 -0.67 0.00 0.00 178.83 179.23 1a1t n LYS 3 N -2.96 -0.24 0.20 1.46 4.81 -1.26 -4.89 118.16 115.27 1a1t n LYS 3 Ca -0.01 0.36 0.12 0.00 -0.87 0.00 0.00 58.31 57.91 1a1t n LYS 3 Cb 0.03 -2.08 0.67 0.00 0.02 0.00 0.00 35.03 33.67 1a1t n LYS 3 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 1a1t h GLY 4 N -0.05 0.00 1.96 3.14 0.00 -2.04 0.18 103.07 106.26 1a1t h GLY 4 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.29 1a1t h GLY 4 CO 0.05 0.00 0.02 -0.57 0.00 0.00 0.00 176.54 176.04 1a1t h ASN 5 N 0.00 0.00 0.07 0.19 -1.24 -2.05 -0.07 115.58 112.48 1a1t h ASN 5 Ca 0.07 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.08 1a1t h ASN 5 Cb 0.27 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.32 1a1t h ASN 5 CO -0.00 0.00 0.00 0.15 -1.29 0.00 0.00 177.43 176.29 1a1t h PHE 6 N 0.00 0.00 0.00 0.67 3.57 -0.98 -1.31 116.94 118.90 1a1t h PHE 6 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1a1t h PHE 6 Cb 0.03 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.77 1a1t h PHE 6 CO 0.00 0.00 0.02 0.54 -2.23 0.00 0.00 178.31 176.64 1a1t n ARG 7 N -2.42 0.13 0.30 1.11 1.74 -0.04 -1.22 116.66 116.26 1a1t n ARG 7 Ca -0.01 0.63 0.16 0.00 -0.77 0.00 0.00 57.85 57.86 1a1t n ARG 7 Cb 0.06 -1.96 0.86 0.00 -1.02 0.00 0.00 32.46 30.40 1a1t n ARG 7 CO 0.00 0.00 0.00 -2.95 -1.52 0.00 0.00 177.63 173.16 1a1t h ASN 8 N 0.00 0.00 0.06 0.55 -1.07 -1.48 0.26 115.58 113.90 1a1t h ASN 8 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 1a1t h ASN 8 Cb 0.04 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.29 1a1t h ASN 8 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.43 177.50 1a1t n GLN 9 N -2.78 0.06 0.00 4.14 1.13 -0.36 -1.02 117.38 118.55 1a1t n GLN 9 Ca -0.02 0.54 0.05 0.00 -1.94 0.00 0.00 57.00 55.63 1a1t n GLN 9 Cb 0.25 -1.69 0.26 0.00 0.11 0.00 0.00 30.24 29.16 1a1t n GLN 9 CO 0.00 0.00 0.00 2.89 -1.44 0.00 0.00 177.06 178.51 1a1t n ARG 10 N -1.83 0.07 -2.17 -1.09 1.85 0.90 -1.84 116.66 112.56 1a1t n ARG 10 Ca -0.00 0.26 -0.15 0.00 -1.00 0.00 0.00 57.85 56.95 1a1t n ARG 10 Cb 0.03 -1.50 0.04 0.00 -1.05 0.00 0.00 32.46 29.98 1a1t n ARG 10 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 177.63 178.79 1a1t n LYS 11 N -1.41 2.90 -3.99 2.89 4.81 -0.19 -4.96 118.16 118.22 1a1t n LYS 11 Ca 0.04 -3.89 -0.26 0.00 -0.87 0.00 0.00 58.31 53.32 1a1t n LYS 11 Cb 0.11 -2.01 -0.08 0.00 0.02 0.00 0.00 35.03 33.08 1a1t n LYS 11 CO 0.00 0.00 0.00 -2.37 1.17 0.00 0.00 177.40 176.20 1a1t n THR 12 N -0.67 -0.74 -0.99 3.15 5.66 -0.76 -4.73 114.28 115.20 1a1t n THR 12 Ca 0.31 -0.37 -0.33 0.00 -3.05 0.00 0.00 64.05 60.62 1a1t n THR 12 Cb 0.91 -0.78 0.02 0.00 -1.55 0.00 0.00 70.33 68.93 1a1t n THR 12 CO 0.00 0.00 0.00 1.33 -3.05 0.00 0.00 175.07 173.35 1a1t n VAL 13 N -3.88 0.00 -4.39 1.08 0.24 -1.25 -4.00 118.33 106.13 1a1t n VAL 13 Ca -0.24 -0.43 -0.34 0.00 -2.04 0.00 0.00 64.34 61.29 1a1t n VAL 13 Cb 0.55 0.00 -0.10 0.00 -1.47 0.00 0.00 33.84 32.82 1a1t n VAL 13 CO 0.00 0.00 0.00 -1.59 -2.14 0.00 0.00 176.83 173.10 1a1t s LYS 14 N -1.25 3.21 -0.43 7.34 -2.85 -1.26 -1.11 119.74 123.39 1a1t s LYS 14 Ca 0.43 -0.45 -0.29 0.00 -1.00 0.00 0.00 55.97 54.66 1a1t s LYS 14 Cb -0.31 -2.83 0.01 0.00 -2.06 0.00 0.00 37.83 32.64 1a1t s LYS 14 CO 0.64 0.55 1.42 0.00 0.10 0.00 0.00 175.35 178.05 1a1t n PHE 16 N 8.97 0.00 -0.04 0.00 3.72 -1.26 0.75 117.46 129.59 1a1t n PHE 16 Ca 0.16 0.00 -0.04 0.00 -0.05 0.00 0.00 57.45 57.52 1a1t n PHE 16 Cb 0.48 0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 39.01 1a1t n PHE 16 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 1a1t n ASN 17 N -0.79 1.04 -0.02 4.37 5.15 -1.26 -4.74 115.26 119.00 1a1t n ASN 17 Ca 0.09 0.32 -0.22 0.00 -0.60 0.00 0.00 54.58 54.17 1a1t n ASN 17 Cb 0.04 -0.67 -0.13 0.00 -0.53 0.00 0.00 39.78 38.49 1a1t n ASN 17 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1a1t n GLY 19 N 1.82 1.92 3.55 0.00 0.00 0.23 -4.56 105.19 108.14 1a1t n GLY 19 Ca -0.31 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.37 1a1t n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a1t s LYS 20 N -0.54 2.87 0.12 1.61 1.02 -1.22 -4.76 119.74 118.83 1a1t s LYS 20 Ca 0.00 -0.56 -0.25 0.00 0.02 0.00 0.00 55.97 55.18 1a1t s LYS 20 Cb 0.00 -2.61 -0.07 0.00 -0.52 0.00 0.00 37.83 34.63 1a1t s LYS 20 CO 0.00 0.59 0.76 -1.21 -0.92 0.00 0.00 175.35 174.57 1a1t s GLU 21 N -0.61 4.52 0.00 1.68 2.02 -1.26 -0.22 118.70 124.82 1a1t s GLU 21 Ca 0.09 1.09 0.00 0.00 0.02 0.00 0.00 54.97 56.18 1a1t s GLU 21 Cb -0.12 -3.29 0.00 0.00 0.10 0.00 0.00 34.13 30.82 1a1t s GLU 21 CO 0.02 0.48 0.00 0.41 0.02 0.00 0.00 175.26 176.19 1a1t n GLY 22 N 1.86 0.64 3.55 -1.39 0.00 -0.27 -4.95 105.19 104.63 1a1t n GLY 22 Ca -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.90 1a1t n GLY 22 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1a1t s HIS 23 N -1.49 -0.27 0.27 1.61 -3.43 -1.24 -4.96 115.29 105.79 1a1t s HIS 23 Ca 0.00 0.25 0.08 0.00 -0.80 0.00 0.00 55.06 54.59 1a1t s HIS 23 Cb 0.00 0.51 -0.04 0.00 -1.43 0.00 0.00 32.58 31.62 1a1t s HIS 23 CO 0.00 -0.38 0.10 0.96 -2.00 0.00 0.00 174.74 173.42 1a1t s ILE 24 N -2.44 3.80 0.39 -5.38 -4.36 -1.26 -1.02 121.20 110.92 1a1t s ILE 24 Ca 0.05 -1.67 0.17 0.00 -0.26 0.00 0.00 60.65 58.94 1a1t s ILE 24 Cb -0.01 -3.09 0.38 0.00 1.25 0.00 0.00 42.46 40.99 1a1t s ILE 24 CO -0.06 -0.34 1.77 0.00 0.24 0.00 0.00 174.94 176.56 1a1t h ALA 25 N 1.67 2.15 -0.54 2.27 0.00 -1.88 1.55 119.26 124.47 1a1t h ALA 25 Ca -0.46 0.07 0.02 0.00 0.00 0.00 0.00 54.91 54.53 1a1t h ALA 25 Cb 1.25 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 19.02 1a1t h ALA 25 CO 0.61 -0.56 0.34 0.87 0.00 0.00 0.00 179.25 180.51 1a1t h LYS 26 N 0.44 0.67 -0.64 0.00 1.79 -1.97 -0.70 116.57 116.16 1a1t h LYS 26 Ca 0.59 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 59.02 1a1t h LYS 26 Cb 1.42 -0.15 0.00 0.00 -1.58 0.00 0.00 32.23 31.92 1a1t h LYS 26 CO -0.31 0.44 0.00 0.09 -1.08 0.00 0.00 179.45 178.59 1a1t n ASN 27 N -4.74 4.00 -4.73 0.86 3.02 0.20 -4.90 115.26 108.97 1a1t n ASN 27 Ca 0.04 -2.27 -0.40 0.00 -0.03 0.00 0.00 54.58 51.92 1a1t n ASN 27 Cb 0.05 -0.51 -0.04 0.00 -0.61 0.00 0.00 39.78 38.67 1a1t n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1a1t h ARG 29 N 6.30 0.35 -7.22 0.00 1.12 -1.88 -3.45 114.38 109.60 1a1t h ARG 29 Ca -0.42 -0.16 -0.53 0.00 -1.11 0.00 0.00 59.98 57.75 1a1t h ARG 29 Cb 1.21 -0.00 0.18 0.00 -0.01 0.00 0.00 29.97 31.35 1a1t h ARG 29 CO 0.73 0.69 0.31 0.00 -3.11 0.00 0.00 179.97 178.59 1a1t s ALA 30 N -4.20 1.75 0.48 2.80 0.00 -1.26 -4.97 121.76 116.36 1a1t s ALA 30 Ca -0.05 0.78 -0.20 0.00 0.00 0.00 0.00 51.96 52.48 1a1t s ALA 30 Cb 0.13 -3.48 -0.09 0.00 0.00 0.00 0.00 23.12 19.68 1a1t s ALA 30 CO 0.79 -2.41 1.04 -1.25 0.00 0.00 0.00 175.76 173.93 1a1t s PRO 31 N -4.27 3.82 -0.28 0.00 0.04 -1.26 -4.91 135.00 128.14 1a1t s PRO 31 Ca 0.71 1.36 -0.31 0.00 0.04 0.00 0.00 61.00 62.80 1a1t s PRO 31 Cb -0.27 -2.11 -0.08 0.00 0.04 0.00 0.00 34.50 32.09 1a1t s PRO 31 CO 0.52 -0.41 2.22 0.54 0.04 0.00 0.00 177.00 179.91 1a1t n ARG 32 N -0.93 1.59 -3.35 4.56 5.12 -1.26 -4.89 116.66 117.49 1a1t n ARG 32 Ca 0.09 0.43 -0.12 0.00 -1.93 0.00 0.00 57.85 56.32 1a1t n ARG 32 Cb 0.52 -2.94 -0.05 0.00 -1.16 0.00 0.00 32.46 28.84 1a1t n ARG 32 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1a1t n LYS 33 N 8.55 0.28 -2.70 5.56 4.81 -1.26 -5.09 118.16 128.31 1a1t n LYS 33 Ca 0.35 -2.03 -0.09 0.00 -0.87 0.00 0.00 58.31 55.66 1a1t n LYS 33 Cb 0.36 1.70 0.04 0.00 0.02 0.00 0.00 35.03 37.15 1a1t n LYS 33 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 1a1t n LYS 34 N -0.39 1.13 -2.99 1.64 5.02 -1.26 -4.83 118.16 116.49 1a1t n LYS 34 Ca 0.04 -3.10 -0.41 0.00 -2.02 0.00 0.00 58.31 52.82 1a1t n LYS 34 Cb 0.37 -1.15 -0.05 0.00 -0.02 0.00 0.00 35.03 34.19 1a1t n LYS 34 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1a1t s GLY 35 N -2.87 1.78 0.00 0.72 0.00 -1.26 -1.46 107.32 104.24 1a1t s GLY 35 Ca 0.27 -0.27 -0.32 0.00 0.00 0.00 0.00 44.72 44.40 1a1t s GLY 35 CO 0.02 1.65 1.92 0.00 0.00 0.00 0.00 173.10 176.69 1a1t n TRP 37 N 6.96 0.70 0.00 0.00 8.01 -1.26 -0.13 117.44 131.72 1a1t n TRP 37 Ca 0.21 -1.14 0.00 0.00 -1.31 0.00 0.00 57.50 55.25 1a1t n TRP 37 Cb 0.36 -0.57 0.00 0.00 -2.01 0.00 0.00 31.31 29.09 1a1t n TRP 37 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.69 177.85 1a1t n LYS 38 N 0.57 0.00 -0.05 -0.99 4.81 -1.26 -4.90 118.16 116.34 1a1t n LYS 38 Ca 0.14 0.00 -0.06 0.00 -0.87 0.00 0.00 58.31 57.52 1a1t n LYS 38 Cb 0.64 -0.27 -0.07 0.00 0.02 0.00 0.00 35.03 35.35 1a1t n LYS 38 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1a1t n GLY 40 N 2.48 0.95 3.62 0.00 0.00 0.82 -4.88 105.19 108.18 1a1t n GLY 40 Ca -0.17 -0.26 -0.40 0.00 0.00 0.00 0.00 46.02 45.19 1a1t n GLY 40 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1a1t s LYS 41 N -0.63 4.08 -0.38 1.61 2.20 -1.25 -4.69 119.74 120.67 1a1t s LYS 41 Ca 0.00 0.33 -0.28 0.00 -0.36 0.00 0.00 55.97 55.66 1a1t s LYS 41 Cb 0.00 -3.64 0.02 0.00 -1.51 0.00 0.00 37.83 32.70 1a1t s LYS 41 CO 0.00 -0.33 1.06 -1.83 -0.36 0.00 0.00 175.35 173.89 1a1t s GLU 42 N 2.24 3.89 0.00 4.03 -1.05 -1.26 -1.50 118.70 125.05 1a1t s GLU 42 Ca 0.21 0.78 0.00 0.00 -0.15 0.00 0.00 54.97 55.81 1a1t s GLU 42 Cb -0.16 -3.81 0.00 0.00 -0.44 0.00 0.00 34.13 29.72 1a1t s GLU 42 CO 0.09 -1.07 0.00 0.41 0.95 0.00 0.00 175.26 175.64 1a1t n GLY 43 N 4.33 2.57 4.03 -3.83 0.00 -0.53 -4.96 105.19 106.79 1a1t n GLY 43 Ca 0.11 -0.33 -0.21 0.00 0.00 0.00 0.00 46.02 45.59 1a1t n GLY 43 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1a1t s HIS 44 N 0.00 1.25 0.20 1.61 -3.43 -1.25 -5.00 115.29 108.67 1a1t s HIS 44 Ca 0.00 -0.68 0.06 0.00 -0.80 0.00 0.00 55.06 53.64 1a1t s HIS 44 Cb 0.00 -2.37 -0.05 0.00 -1.43 0.00 0.00 32.58 28.74 1a1t s HIS 44 CO 0.00 -1.38 -0.11 1.14 -2.00 0.00 0.00 174.74 172.39 1a1t s GLN 45 N -4.81 1.29 0.22 -0.38 -2.07 -1.26 -3.71 119.66 108.94 1a1t s GLN 45 Ca 0.64 -1.59 -0.08 0.00 -1.82 0.00 0.00 55.36 52.51 1a1t s GLN 45 Cb -0.05 -0.94 0.34 0.00 -1.09 0.00 0.00 33.01 31.27 1a1t s GLN 45 CO 0.41 0.10 1.73 1.98 -1.32 0.00 0.00 175.29 178.19 1a1t h MET 46 N 2.57 0.36 -0.57 9.60 1.85 -1.94 1.01 114.93 127.80 1a1t h MET 46 Ca -0.38 -0.02 0.14 0.00 -0.61 0.00 0.00 59.70 58.83 1a1t h MET 46 Cb 1.21 -0.08 -0.03 0.00 0.43 0.00 0.00 31.60 33.14 1a1t h MET 46 CO 0.63 0.24 0.40 -0.22 -0.40 0.00 0.00 176.91 177.56 1a1t h LYS 47 N 0.37 0.13 -0.52 0.39 1.63 -2.04 0.28 116.57 116.80 1a1t h LYS 47 Ca 0.34 -0.01 -0.38 0.00 -0.85 0.00 0.00 60.65 59.75 1a1t h LYS 47 Cb 0.49 -0.03 -0.32 0.00 -0.60 0.00 0.00 32.23 31.77 1a1t h LYS 47 CO -0.37 0.08 -0.76 -0.25 -3.45 0.00 0.00 179.45 174.70 1a1t n ASP 48 N -4.41 3.82 -4.49 4.20 8.00 0.13 -5.04 116.55 118.75 1a1t n ASP 48 Ca 0.10 -3.64 -0.52 0.00 0.71 0.00 0.00 54.79 51.45 1a1t n ASP 48 Cb 0.55 -0.40 -0.07 0.00 -0.02 0.00 0.00 41.12 41.19 1a1t n ASP 48 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1a1t n THR 50 N 6.63 0.00 -2.90 0.00 -2.24 -1.26 -4.32 114.28 110.18 1a1t n THR 50 Ca 0.38 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 62.17 1a1t n THR 50 Cb 0.21 -0.50 0.00 0.00 -2.10 0.00 0.00 70.33 67.94 1a1t n THR 50 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1a1t s GLU 51 N -2.00 0.46 -0.48 -0.78 0.41 -1.26 -5.11 118.70 109.94 1a1t s GLU 51 Ca 0.37 -0.22 -0.28 0.00 -0.41 0.00 0.00 54.97 54.43 1a1t s GLU 51 Cb 0.17 0.04 0.00 0.00 -1.78 0.00 0.00 34.13 32.56 1a1t s GLU 51 CO 0.28 -0.65 1.56 -0.98 -0.49 0.00 0.00 175.26 174.98 1a1t s ARG 52 N 1.74 3.28 0.00 1.61 1.70 -1.26 -4.63 118.95 121.39 1a1t s ARG 52 Ca 0.17 0.80 0.00 0.00 -0.47 0.00 0.00 55.73 56.23 1a1t s ARG 52 Cb 0.02 -4.15 0.00 0.00 -0.57 0.00 0.00 34.95 30.24 1a1t s ARG 52 CO -0.11 -1.94 0.00 0.94 -1.08 0.00 0.00 175.30 173.11 1a1t n GLN 53 N 8.54 0.00 -0.89 3.89 7.27 -1.26 -5.12 117.38 129.81 1a1t n GLN 53 Ca 0.17 0.00 0.12 0.00 0.07 0.00 0.00 57.00 57.35 1a1t n GLN 53 Cb 0.49 0.00 -0.04 0.00 2.41 0.00 0.00 30.24 33.10 1a1t n GLN 53 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1a1t n ALA 54 N -0.20 -2.30 -0.41 1.69 0.00 -1.26 -4.12 120.51 113.92 1a1t n ALA 54 Ca 0.00 0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.79 1a1t n ALA 54 Cb 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 19.45 18.61 1a1t n ALA 54 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79