#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cce s GLY 2 N 0.00 2.90 0.02 3.41 0.00 -1.26 -4.93 107.32 107.46 3cce s GLY 2 Ca 0.00 1.22 0.26 0.00 0.00 0.00 0.00 44.72 46.20 3cce s GLY 2 CO 0.00 1.78 1.83 0.00 0.00 0.00 0.00 173.10 176.71 3cce n ALA 3 N -0.05 2.19 -1.25 3.20 0.00 -1.26 -3.44 120.51 119.90 3cce n ALA 3 Ca 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.40 3cce n ALA 3 Cb 0.44 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.47 3cce n ALA 3 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3cce n GLY 4 N 1.18 0.77 0.28 0.00 0.00 -1.26 -4.49 105.19 101.66 3cce n GLY 4 Ca 0.06 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.15 3cce n GLY 4 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3cce h THR 5 N 0.00 0.52 0.00 2.61 2.02 -2.01 -0.57 112.91 115.48 3cce h THR 5 Ca 0.00 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 67.07 3cce h THR 5 Cb 0.00 0.18 0.00 0.00 -1.74 0.00 0.00 68.15 66.59 3cce h THR 5 CO 0.00 0.06 0.00 1.55 0.37 0.00 0.00 175.52 177.50 3cce h PRO 6 N 0.32 0.00 -0.01 6.66 0.13 -1.90 -2.31 132.00 134.89 3cce h PRO 6 Ca 0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.57 3cce h PRO 6 Cb 0.76 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.89 3cce h PRO 6 CO -0.50 0.00 -0.56 0.43 -0.23 0.00 0.00 178.00 177.13 3cce n SER 7 N -2.80 1.29 0.19 1.44 7.64 -0.25 -3.90 113.62 117.23 3cce n SER 7 Ca -0.00 -1.04 0.08 0.00 1.01 0.00 0.00 58.87 58.92 3cce n SER 7 Cb 0.20 0.49 0.16 0.00 -1.01 0.00 0.00 64.21 64.06 3cce n SER 7 CO 0.00 0.00 0.00 1.56 -3.01 0.00 0.00 175.04 173.59 3cce h GLN 8 N 1.14 0.00 -0.12 1.43 1.08 -1.09 -3.32 115.11 114.23 3cce h GLN 8 Ca 0.00 0.00 0.04 0.00 -1.45 0.00 0.00 58.65 57.24 3cce h GLN 8 Cb 0.59 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.02 3cce h GLN 8 CO 0.00 0.22 0.11 0.78 -0.95 0.00 0.00 178.83 179.00 3cce h GLY 9 N 3.52 0.00 -0.54 3.46 0.00 -1.67 -2.39 103.07 105.45 3cce h GLY 9 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3cce h GLY 9 CO 0.03 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.85 3cce n LYS 10 N -4.10 1.62 -2.64 4.80 5.02 -1.25 -4.75 118.16 116.86 3cce n LYS 10 Ca 0.00 -0.92 -0.43 0.00 -2.02 0.00 0.00 58.31 54.94 3cce n LYS 10 Cb 0.23 -1.41 -0.00 0.00 -0.02 0.00 0.00 35.03 33.83 3cce n LYS 10 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 3cce s LYS 11 N -1.87 3.98 -0.04 1.97 1.02 -0.90 -4.50 119.74 119.41 3cce s LYS 11 Ca 0.34 -2.04 0.06 0.00 0.02 0.00 0.00 55.97 54.35 3cce s LYS 11 Cb 0.18 -5.45 0.09 0.00 -0.52 0.00 0.00 37.83 32.12 3cce s LYS 11 CO 0.28 -2.18 0.95 0.27 -0.92 0.00 0.00 175.35 173.75 3cce n ASN 12 N 8.00 1.04 -4.81 2.83 6.94 -1.26 -5.06 115.26 122.94 3cce n ASN 12 Ca 0.46 -2.15 -0.37 0.00 -0.02 0.00 0.00 54.58 52.50 3cce n ASN 12 Cb 0.46 -0.20 -0.06 0.00 -2.36 0.00 0.00 39.78 37.62 3cce n ASN 12 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 3cce s THR 13 N -1.04 4.61 -0.20 5.53 2.01 -1.26 -5.07 115.64 120.22 3cce s THR 13 Ca 0.10 1.28 -0.06 0.00 0.31 0.00 0.00 61.69 63.31 3cce s THR 13 Cb 0.09 -3.90 -0.03 0.00 0.01 0.00 0.00 72.50 68.67 3cce s THR 13 CO 0.01 0.34 0.04 -0.89 -0.69 0.00 0.00 174.62 173.42 3cce s THR 14 N -1.37 4.37 0.00 -0.82 2.01 -1.26 -4.99 115.64 113.59 3cce s THR 14 Ca 0.38 -0.17 0.00 0.00 0.31 0.00 0.00 61.69 62.21 3cce s THR 14 Cb -0.18 -2.98 0.00 0.00 0.01 0.00 0.00 72.50 69.35 3cce s THR 14 CO 0.21 0.43 0.00 0.35 -0.69 0.00 0.00 174.62 174.92 3cce n THR 15 N 3.97 0.00 -1.97 -0.82 -2.24 -1.26 -4.78 114.28 107.18 3cce n THR 15 Ca -0.17 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.19 3cce n THR 15 Cb 0.52 -0.31 -0.03 0.00 -2.10 0.00 0.00 70.33 68.42 3cce n THR 15 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 3cce s HIS 16 N 0.00 2.13 0.23 4.78 3.76 -1.26 -1.08 115.29 123.84 3cce s HIS 16 Ca 0.00 0.23 0.04 0.00 -0.15 0.00 0.00 55.06 55.18 3cce s HIS 16 Cb 0.00 -3.94 -0.05 0.00 1.11 0.00 0.00 32.58 29.70 3cce s HIS 16 CO 0.00 -3.88 -0.03 0.95 -0.85 0.00 0.00 174.74 170.93 3cce s THR 17 N 3.51 1.14 -0.13 1.30 -4.23 0.15 -4.77 115.64 112.61 3cce s THR 17 Ca 0.74 -2.05 -0.37 0.00 -1.18 0.00 0.00 61.69 58.83 3cce s THR 17 Cb -0.36 -2.29 -0.14 0.00 1.34 0.00 0.00 72.50 71.05 3cce s THR 17 CO 0.31 -0.38 1.73 1.17 -0.54 0.00 0.00 174.62 176.91 3cce n LYS 18 N -0.41 1.59 -2.78 3.99 3.00 -1.26 -0.74 118.16 121.55 3cce n LYS 18 Ca -0.06 0.58 -0.42 0.00 -0.00 0.00 0.00 58.31 58.42 3cce n LYS 18 Cb 0.63 -2.32 -0.03 0.00 0.00 0.00 0.00 35.03 33.31 3cce n LYS 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3cce h ARG 20 N 6.99 0.48 0.01 0.00 2.43 -1.90 0.20 114.38 122.59 3cce h ARG 20 Ca -0.35 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 58.79 3cce h ARG 20 Cb 1.18 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.62 3cce h ARG 20 CO 0.80 0.32 -0.01 -0.09 -1.51 0.00 0.00 179.97 179.48 3cce h ARG 21 N 0.49 -0.02 0.00 0.20 2.43 -1.97 -3.40 114.38 112.11 3cce h ARG 21 Ca 0.40 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.53 3cce h ARG 21 Cb 0.57 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.12 3cce h ARG 21 CO -0.37 0.77 -2.01 0.00 -1.51 0.00 0.00 179.97 176.85 3cce n GLY 23 N 1.31 0.63 3.90 0.00 0.00 0.06 -4.99 105.19 106.09 3cce n GLY 23 Ca -0.07 -0.18 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 3cce n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cce s GLU 24 N -0.55 3.33 -1.43 1.61 0.41 -1.26 -4.64 118.70 116.16 3cce s GLU 24 Ca 0.00 -0.53 -0.10 0.00 -0.41 0.00 0.00 54.97 53.93 3cce s GLU 24 Cb 0.00 -2.96 0.06 0.00 -1.78 0.00 0.00 34.13 29.45 3cce s GLU 24 CO 0.00 0.58 2.36 1.17 -0.49 0.00 0.00 175.26 178.88 3cce n LYS 25 N 0.11 3.62 0.00 1.61 4.81 -1.26 0.88 118.16 127.93 3cce n LYS 25 Ca -0.06 -2.91 0.00 0.00 -0.87 0.00 0.00 58.31 54.47 3cce n LYS 25 Cb 0.52 -2.94 0.00 0.00 0.02 0.00 0.00 35.03 32.63 3cce n LYS 25 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 3cce n SER 26 N 4.00 0.69 -4.54 3.14 7.64 -0.97 -4.28 113.62 119.30 3cce n SER 26 Ca 0.58 -1.33 -0.42 0.00 1.01 0.00 0.00 58.87 58.70 3cce n SER 26 Cb 0.31 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.48 3cce n SER 26 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 3cce s TYR 27 N -0.33 2.68 -0.44 1.43 5.04 0.08 -0.36 117.35 125.44 3cce s TYR 27 Ca 0.00 0.08 -0.28 0.00 -2.44 0.00 0.00 57.07 54.43 3cce s TYR 27 Cb 0.00 -4.27 -0.01 0.00 0.35 0.00 0.00 41.96 38.03 3cce s TYR 27 CO 0.00 -1.51 1.69 -1.58 -1.34 0.00 0.00 175.55 172.82 3cce s HIS 28 N 4.42 1.94 -1.03 4.97 5.65 0.18 0.34 115.29 131.75 3cce s HIS 28 Ca 0.34 0.66 0.08 0.00 0.25 0.00 0.00 55.06 56.39 3cce s HIS 28 Cb -0.11 -4.19 0.36 0.00 -1.18 0.00 0.00 32.58 27.47 3cce s HIS 28 CO 0.20 -2.49 1.26 -2.37 -0.65 0.00 0.00 174.74 170.69 3cce n THR 29 N 7.24 1.38 -0.08 0.89 5.66 -0.24 0.10 114.28 129.22 3cce n THR 29 Ca 0.20 0.35 -0.09 0.00 -3.05 0.00 0.00 64.05 61.46 3cce n THR 29 Cb 0.49 -1.20 -0.16 0.00 -1.55 0.00 0.00 70.33 67.91 3cce n THR 29 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 3cce n LYS 30 N -1.48 0.68 0.04 1.09 5.02 -1.26 -4.39 118.16 117.85 3cce n LYS 30 Ca 0.02 0.03 0.11 0.00 -2.02 0.00 0.00 58.31 56.45 3cce n LYS 30 Cb 0.10 -1.56 -0.07 0.00 -0.02 0.00 0.00 35.03 33.47 3cce n LYS 30 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3cce n LYS 31 N -2.77 0.59 -3.61 1.97 5.02 -0.85 -4.98 118.16 113.52 3cce n LYS 31 Ca -0.29 -0.03 -0.23 0.00 -2.02 0.00 0.00 58.31 55.73 3cce n LYS 31 Cb 1.11 -1.66 0.07 0.00 -0.02 0.00 0.00 35.03 34.53 3cce n LYS 31 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3cce n LYS 32 N -2.40 -7.17 -3.83 1.97 4.76 0.28 -5.00 118.16 106.79 3cce n LYS 32 Ca -0.01 0.79 -0.13 0.00 -2.87 0.00 0.00 58.31 56.09 3cce n LYS 32 Cb 0.54 -5.79 -0.14 0.00 -1.84 0.00 0.00 35.03 27.81 3cce n LYS 32 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3cce s VAL 33 N -3.35 -0.02 -0.14 -0.18 1.01 -1.19 -4.47 120.40 112.07 3cce s VAL 33 Ca 0.44 0.06 -0.20 0.00 0.00 0.00 0.00 61.98 62.28 3cce s VAL 33 Cb -0.20 -0.09 -0.03 0.00 0.00 0.00 0.00 36.38 36.05 3cce s VAL 33 CO 0.75 0.02 0.58 0.00 0.00 0.00 0.00 175.10 176.45 3cce h SER 35 N 7.06 0.00 0.00 0.00 4.64 -1.04 -1.73 113.55 122.49 3cce h SER 35 Ca -0.37 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.91 3cce h SER 35 Cb 1.17 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.25 3cce h SER 35 CO 0.76 0.00 -0.55 -1.28 -0.87 0.00 0.00 176.83 174.89 3cce h SER 36 N 0.00 0.00 -0.02 4.97 0.87 -1.93 -3.42 113.55 114.02 3cce h SER 36 Ca 0.00 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.45 3cce h SER 36 Cb 0.77 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.73 3cce h SER 36 CO 0.00 0.84 -0.11 0.00 -0.53 0.00 0.00 176.83 177.03 3cce n GLY 38 N 1.17 0.41 3.72 0.00 0.00 -0.65 -0.75 105.19 109.09 3cce n GLY 38 Ca 0.11 -0.06 -0.43 0.00 0.00 0.00 0.00 46.02 45.64 3cce n GLY 38 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3cce n PHE 39 N -2.78 2.61 0.00 1.61 7.35 -1.26 -0.17 117.46 124.82 3cce n PHE 39 Ca -0.00 0.29 0.00 0.00 -0.76 0.00 0.00 57.45 56.98 3cce n PHE 39 Cb 0.12 -2.56 0.00 0.00 0.35 0.00 0.00 39.48 37.39 3cce n PHE 39 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3cce n GLY 40 N 2.34 3.39 0.34 7.13 0.00 -1.26 0.10 105.19 117.23 3cce n GLY 40 Ca 0.10 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.95 3cce n GLY 40 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3cce n LYS 41 N -1.95 0.39 -3.92 1.61 4.81 0.76 -4.84 118.16 115.01 3cce n LYS 41 Ca 0.00 0.15 -0.10 0.00 -0.87 0.00 0.00 58.31 57.49 3cce n LYS 41 Cb 0.00 -1.20 -0.11 0.00 0.02 0.00 0.00 35.03 33.75 3cce n LYS 41 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 3cce s SER 42 N -6.35 0.12 0.24 3.14 1.04 -0.42 -5.02 113.70 106.45 3cce s SER 42 Ca -0.25 -0.32 -0.05 0.00 0.48 0.00 0.00 55.95 55.82 3cce s SER 42 Cb 0.09 0.15 0.26 0.00 0.10 0.00 0.00 66.02 66.62 3cce s SER 42 CO 0.34 -0.31 1.76 0.00 0.98 0.00 0.00 173.24 176.01 3cce h ALA 43 N 4.59 1.07 -2.24 5.32 0.00 -1.97 -3.42 119.26 122.60 3cce h ALA 43 Ca -0.31 -0.24 -0.47 0.00 0.00 0.00 0.00 54.91 53.89 3cce h ALA 43 Cb 1.20 -0.24 0.02 0.00 0.00 0.00 0.00 17.79 18.78 3cce h ALA 43 CO 0.41 0.61 0.37 0.15 0.00 0.00 0.00 179.25 180.79 3cce s LYS 44 N -5.20 3.82 0.20 0.00 1.02 -1.26 -5.00 119.74 113.31 3cce s LYS 44 Ca -0.11 1.19 -0.30 0.00 0.02 0.00 0.00 55.97 56.77 3cce s LYS 44 Cb 0.15 -2.11 -0.08 0.00 -0.52 0.00 0.00 37.83 35.27 3cce s LYS 44 CO 0.82 -0.39 1.24 1.03 -0.92 0.00 0.00 175.35 177.13 3cce s ARG 45 N -3.58 4.46 0.13 1.68 1.81 -1.26 -4.87 118.95 117.32 3cce s ARG 45 Ca 0.64 1.95 -0.31 0.00 -1.72 0.00 0.00 55.73 56.28 3cce s ARG 45 Cb -0.13 -3.22 -0.10 0.00 -0.45 0.00 0.00 34.95 31.05 3cce s ARG 45 CO 0.24 -0.14 1.67 0.50 -0.68 0.00 0.00 175.30 176.89 3cce s ARG 46 N -0.30 4.18 -0.28 3.54 3.52 0.08 -4.96 118.95 124.73 3cce s ARG 46 Ca 0.54 2.43 -0.23 0.00 -0.13 0.00 0.00 55.73 58.34 3cce s ARG 46 Cb -0.34 -3.36 0.10 0.00 -1.56 0.00 0.00 34.95 29.79 3cce s ARG 46 CO 0.38 -0.71 0.86 0.34 -0.81 0.00 0.00 175.30 175.36 3cce s ASP 47 N 1.82 -0.64 0.03 -2.12 3.68 -1.26 -4.78 116.67 113.41 3cce s ASP 47 Ca 0.74 1.18 0.02 0.00 2.13 0.00 0.00 52.55 56.62 3cce s ASP 47 Cb -0.44 1.21 -0.02 0.00 -1.45 0.00 0.00 42.92 42.22 3cce s ASP 47 CO 0.33 -0.20 -0.06 -0.31 0.13 0.00 0.00 175.17 175.05 3cce s TYR 48 N 0.56 0.54 0.24 -5.34 1.51 -1.26 -5.04 117.35 108.56 3cce s TYR 48 Ca -0.01 -0.46 0.25 0.00 -1.01 0.00 0.00 57.07 55.84 3cce s TYR 48 Cb -0.05 -0.33 1.11 0.00 -0.11 0.00 0.00 41.96 42.58 3cce s TYR 48 CO -0.06 -0.10 1.91 0.93 -1.11 0.00 0.00 175.55 177.13 3cce h GLU 49 N 4.69 0.00 0.00 -0.62 4.39 -2.01 -2.69 114.58 118.35 3cce h GLU 49 Ca -0.34 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.36 3cce h GLU 49 Cb 1.20 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.85 3cce h GLU 49 CO 0.42 0.19 0.00 -2.67 -1.16 0.00 0.00 179.01 175.79 3cce n TRP 50 N -3.48 0.00 1.01 4.33 4.27 -1.26 -2.91 117.44 119.40 3cce n TRP 50 Ca -0.01 0.00 0.08 0.00 -3.89 0.00 0.00 57.50 53.69 3cce n TRP 50 Cb 0.36 -0.30 0.48 0.00 -1.36 0.00 0.00 31.31 30.49 3cce n TRP 50 CO 0.00 0.00 0.00 1.04 -2.29 0.00 0.00 177.69 176.44 3cce n GLN 51 N -1.30 0.49 -3.76 -2.67 6.02 -1.01 -4.69 117.38 110.45 3cce n GLN 51 Ca 0.08 0.01 -0.10 0.00 -0.01 0.00 0.00 57.00 56.99 3cce n GLN 51 Cb 0.15 -1.50 -0.05 0.00 1.02 0.00 0.00 30.24 29.86 3cce n GLN 51 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 3cce s SER 52 N -2.05 -0.10 0.34 1.08 1.04 -1.15 -5.12 113.70 107.74 3cce s SER 52 Ca 0.24 -0.52 -0.29 0.00 0.48 0.00 0.00 55.95 55.86 3cce s SER 52 Cb 0.11 0.45 -0.11 0.00 0.10 0.00 0.00 66.02 66.57 3cce s SER 52 CO 0.20 -0.86 1.51 -0.54 0.98 0.00 0.00 173.24 174.52 3cce s LYS 53 N -3.86 4.14 0.33 4.02 -0.14 -1.26 -4.89 119.74 118.09 3cce s LYS 53 Ca 0.07 2.53 0.11 0.00 -1.36 0.00 0.00 55.97 57.32 3cce s LYS 53 Cb 0.02 -3.00 1.03 0.00 -1.68 0.00 0.00 37.83 34.21 3cce s LYS 53 CO -0.08 -0.53 1.60 0.00 -0.76 0.00 0.00 175.35 175.57 3cce h ALA 54 N 3.75 1.69 -0.69 5.17 0.00 -1.94 0.92 119.26 128.16 3cce h ALA 54 Ca -0.49 0.28 -0.42 0.00 0.00 0.00 0.00 54.91 54.27 3cce h ALA 54 Cb 1.23 0.39 -0.21 0.00 0.00 0.00 0.00 17.79 19.21 3cce h ALA 54 CO 0.70 -0.71 0.54 0.41 0.00 0.00 0.00 179.25 180.19 3cce n GLY 55 N -1.36 4.37 0.00 0.00 0.00 -1.26 -5.15 105.19 101.79 3cce n GLY 55 Ca 0.30 -1.24 0.00 0.00 0.00 0.00 0.00 46.02 45.08 3cce n GLY 55 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11