#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jns h LYS 2 N 0.00 1.07 -4.16 0.00 1.57 -1.96 -3.44 116.57 109.66 1jns h LYS 2 Ca 0.00 -0.06 -0.14 0.00 -1.87 0.00 0.00 60.65 58.58 1jns h LYS 2 Cb 0.00 -0.24 -0.17 0.00 0.08 0.00 0.00 32.23 31.90 1jns h LYS 2 CO 0.00 0.71 -0.69 0.95 -0.57 0.00 0.00 179.45 179.85 1jns s THR 3 N -6.13 0.19 0.17 -0.16 -4.23 -1.26 -4.16 115.64 100.05 1jns s THR 3 Ca -0.13 -1.51 0.06 0.00 -1.18 0.00 0.00 61.69 58.93 1jns s THR 3 Cb 0.16 -1.10 -0.05 0.00 1.34 0.00 0.00 72.50 72.85 1jns s THR 3 CO 0.79 -0.83 -0.11 0.00 -0.54 0.00 0.00 174.62 173.92 1jns s ALA 4 N -3.09 1.65 -0.18 3.99 0.00 0.01 -2.52 121.76 121.62 1jns s ALA 4 Ca -0.01 -1.55 -0.15 0.00 0.00 0.00 0.00 51.96 50.25 1jns s ALA 4 Cb 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 23.12 23.11 1jns s ALA 4 CO -0.07 -0.04 0.34 0.00 0.00 0.00 0.00 175.76 175.98 1jns s ALA 5 N -3.21 3.57 -0.04 0.00 0.00 -1.08 -1.81 121.76 119.20 1jns s ALA 5 Ca 0.19 -0.52 0.01 0.00 0.00 0.00 0.00 51.96 51.64 1jns s ALA 5 Cb 0.02 -2.51 0.02 0.00 0.00 0.00 0.00 23.12 20.65 1jns s ALA 5 CO 0.03 -0.12 -0.05 0.00 0.00 0.00 0.00 175.76 175.62 1jns s ALA 6 N 0.92 0.65 0.02 0.00 0.00 -1.02 -0.28 121.76 122.05 1jns s ALA 6 Ca 0.17 -0.07 -0.01 0.00 0.00 0.00 0.00 51.96 52.06 1jns s ALA 6 Cb -0.14 -0.38 -0.04 0.00 0.00 0.00 0.00 23.12 22.56 1jns s ALA 6 CO 0.06 0.02 0.14 -0.51 0.00 0.00 0.00 175.76 175.47 1jns s LEU 7 N 0.77 4.13 -0.06 0.00 1.43 -0.88 -3.89 118.68 120.18 1jns s LEU 7 Ca -0.10 0.21 -0.03 0.00 -1.03 0.00 0.00 54.13 53.17 1jns s LEU 7 Cb -0.13 -2.55 0.03 0.00 0.03 0.00 0.00 46.19 43.56 1jns s LEU 7 CO 0.00 0.23 0.14 -1.00 0.23 0.00 0.00 176.35 175.95 1jns s HIS 8 N -1.33 -0.15 -0.13 0.29 3.76 -0.35 -1.46 115.29 115.91 1jns s HIS 8 Ca 0.28 0.43 0.03 0.00 -0.15 0.00 0.00 55.06 55.64 1jns s HIS 8 Cb -0.12 -0.03 0.01 0.00 1.11 0.00 0.00 32.58 33.54 1jns s HIS 8 CO 0.20 -0.13 -0.22 0.42 -0.85 0.00 0.00 174.74 174.16 1jns s ILE 9 N 0.73 2.06 -0.25 0.60 1.01 -0.85 -3.14 121.20 121.36 1jns s ILE 9 Ca -0.05 -0.98 -0.09 0.00 0.00 0.00 0.00 60.65 59.52 1jns s ILE 9 Cb -0.07 -1.82 -0.04 0.00 0.01 0.00 0.00 42.46 40.54 1jns s ILE 9 CO -0.04 0.55 0.13 -0.22 0.00 0.00 0.00 174.94 175.36 1jns s LEU 10 N 0.75 3.78 -0.19 2.97 0.20 -1.26 -2.38 118.68 122.55 1jns s LEU 10 Ca -0.09 -0.07 -0.04 0.00 0.69 0.00 0.00 54.13 54.62 1jns s LEU 10 Cb -0.16 -2.03 -0.02 0.00 -0.43 0.00 0.00 46.19 43.55 1jns s LEU 10 CO -0.00 -0.01 -0.02 -0.69 -0.29 0.00 0.00 176.35 175.33 1jns s VAL 11 N 1.51 3.83 0.17 1.68 1.01 -0.69 -4.85 120.40 123.05 1jns s VAL 11 Ca 0.06 -0.36 -0.10 0.00 0.00 0.00 0.00 61.98 61.59 1jns s VAL 11 Cb -0.15 -2.71 0.03 0.00 0.00 0.00 0.00 36.38 33.54 1jns s VAL 11 CO 0.07 0.45 1.58 0.50 0.00 0.00 0.00 175.10 177.69 1jns h LYS 12 N 7.36 1.03 -5.80 2.72 1.63 -1.89 -0.92 116.57 120.70 1jns h LYS 12 Ca -0.35 -0.40 -0.67 0.00 -0.85 0.00 0.00 60.65 58.38 1jns h LYS 12 Cb 1.18 -0.05 -0.18 0.00 -0.60 0.00 0.00 32.23 32.58 1jns h LYS 12 CO 0.61 1.09 -0.65 -1.21 -3.45 0.00 0.00 179.45 175.85 1jns s GLU 13 N -4.78 3.16 0.24 1.90 2.02 -1.26 -4.76 118.70 115.21 1jns s GLU 13 Ca -0.11 -0.46 -0.07 0.00 0.02 0.00 0.00 54.97 54.34 1jns s GLU 13 Cb 0.13 -2.80 0.22 0.00 0.10 0.00 0.00 34.13 31.78 1jns s GLU 13 CO 0.87 0.55 1.91 0.93 0.02 0.00 0.00 175.26 179.54 1jns h GLU 14 N 5.66 1.22 -0.99 1.61 5.08 -1.99 -0.88 114.58 124.29 1jns h GLU 14 Ca -0.44 -0.08 0.03 0.00 -1.00 0.00 0.00 59.36 57.87 1jns h GLU 14 Cb 1.19 -0.27 -0.06 0.00 0.50 0.00 0.00 28.75 30.11 1jns h GLU 14 CO 0.57 0.81 0.65 0.87 -1.00 0.00 0.00 179.01 180.90 1jns h LYS 15 N 1.25 1.22 -0.39 2.33 1.57 -1.99 0.32 116.57 120.89 1jns h LYS 15 Ca 0.34 -0.07 -0.13 0.00 -1.87 0.00 0.00 60.65 58.92 1jns h LYS 15 Cb -0.14 -0.28 -0.01 0.00 0.08 0.00 0.00 32.23 31.88 1jns h LYS 15 CO -0.07 0.81 -0.26 1.25 -0.57 0.00 0.00 179.45 180.61 1jns h LEU 16 N 1.26 0.85 -0.58 2.94 6.46 -1.83 -1.39 115.31 123.02 1jns h LEU 16 Ca 0.39 -0.33 0.03 0.00 -0.12 0.00 0.00 57.88 57.85 1jns h LEU 16 Cb -0.02 -0.23 -0.04 0.00 -0.73 0.00 0.00 40.66 39.64 1jns h LEU 16 CO -0.12 1.06 0.36 0.00 -0.62 0.00 0.00 178.44 179.12 1jns h ALA 17 N 0.99 0.75 -0.74 1.25 0.00 0.29 0.58 119.26 122.39 1jns h ALA 17 Ca 0.09 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.99 1jns h ALA 17 Cb 0.80 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.37 1jns h ALA 17 CO 0.07 0.09 0.49 -0.07 0.00 0.00 0.00 179.25 179.83 1jns h LEU 18 N 0.71 0.84 -0.95 0.00 4.07 -0.09 0.39 115.31 120.29 1jns h LEU 18 Ca 0.23 -0.02 0.01 0.00 0.08 0.00 0.00 57.88 58.18 1jns h LEU 18 Cb 0.01 -0.21 -0.05 0.00 1.08 0.00 0.00 40.66 41.50 1jns h LEU 18 CO -0.10 0.61 0.63 -0.78 -1.08 0.00 0.00 178.44 177.72 1jns h ASP 19 N 1.00 1.08 0.44 -0.43 1.82 -0.17 -0.44 116.42 119.72 1jns h ASP 19 Ca 0.27 -0.03 -0.02 0.00 -0.39 0.00 0.00 57.03 56.86 1jns h ASP 19 Cb -0.12 -0.27 0.00 0.00 0.68 0.00 0.00 39.33 39.63 1jns h ASP 19 CO -0.06 0.78 -0.21 0.25 -1.61 0.00 0.00 179.24 178.40 1jns h LEU 20 N 1.28 -0.50 -1.00 2.28 6.46 0.20 -2.47 115.31 121.57 1jns h LEU 20 Ca 0.35 -0.07 0.11 0.00 -0.12 0.00 0.00 57.88 58.15 1jns h LEU 20 Cb -0.14 0.13 -0.08 0.00 -0.73 0.00 0.00 40.66 39.83 1jns h LEU 20 CO -0.08 -0.21 0.63 -0.07 -0.62 0.00 0.00 178.44 178.09 1jns h LEU 21 N -0.78 0.94 -0.09 2.25 4.07 -0.14 -2.50 115.31 119.06 1jns h LEU 21 Ca -0.06 0.04 -0.00 0.00 0.08 0.00 0.00 57.88 57.94 1jns h LEU 21 Cb 0.54 -0.14 -0.00 0.00 1.08 0.00 0.00 40.66 42.13 1jns h LEU 21 CO 0.10 0.51 0.05 -0.08 -1.08 0.00 0.00 178.44 177.94 1jns h GLU 22 N 1.01 0.12 -0.91 1.13 4.81 -0.90 -3.01 114.58 116.84 1jns h GLU 22 Ca 0.49 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.69 1jns h GLU 22 Cb 0.45 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.77 1jns h GLU 22 CO -0.26 0.11 0.50 1.96 -0.73 0.00 0.00 179.01 180.59 1jns h GLN 23 N 0.09 1.26 -0.01 1.92 1.08 -0.99 -0.93 115.11 117.53 1jns h GLN 23 Ca 0.03 -0.15 0.00 0.00 -1.45 0.00 0.00 58.65 57.09 1jns h GLN 23 Cb 0.02 -0.25 -0.00 0.00 -0.05 0.00 0.00 27.48 27.20 1jns h GLN 23 CO -0.01 0.92 0.00 0.82 -0.95 0.00 0.00 178.83 179.62 1jns h ILE 24 N 1.27 1.00 -0.15 2.54 2.04 -1.40 1.89 117.51 124.71 1jns h ILE 24 Ca 0.32 -0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.17 1jns h ILE 24 Cb 0.02 0.99 -0.01 0.00 -0.74 0.00 0.00 36.82 37.09 1jns h ILE 24 CO -0.05 0.00 0.07 0.11 0.00 0.00 0.00 178.15 178.28 1jns h LYS 25 N 0.01 0.21 0.59 2.37 1.57 -1.40 2.17 116.57 122.09 1jns h LYS 25 Ca 0.00 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.72 1jns h LYS 25 Cb 0.00 -0.04 0.01 0.00 0.08 0.00 0.00 32.23 32.28 1jns h LYS 25 CO -0.00 0.25 -0.28 -0.97 -0.57 0.00 0.00 179.45 177.88 1jns h ASN 26 N 0.12 -0.67 0.00 0.86 -1.24 -0.80 -3.39 115.58 110.46 1jns h ASN 26 Ca 0.05 0.02 -0.34 0.00 0.71 0.00 0.00 56.30 56.74 1jns h ASN 26 Cb 0.11 0.17 -0.05 0.00 0.73 0.00 0.00 38.32 39.28 1jns h ASN 26 CO -0.01 -0.47 -2.14 0.61 -1.29 0.00 0.00 177.43 174.13 1jns n GLY 27 N -1.41 -0.32 1.36 1.57 0.00 0.63 -5.07 105.19 101.95 1jns n GLY 27 Ca -0.13 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.79 1jns n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jns n ALA 28 N -3.80 -2.73 -2.71 4.61 0.00 0.73 -4.96 120.51 111.66 1jns n ALA 28 Ca -0.40 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.04 1jns n ALA 28 Cb 0.80 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.27 1jns n ALA 28 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jns s ASP 29 N 0.00 -0.30 0.11 0.00 1.11 -1.26 -4.99 116.67 111.34 1jns s ASP 29 Ca 0.00 -0.26 -0.20 0.00 0.18 0.00 0.00 52.55 52.27 1jns s ASP 29 Cb 0.00 0.39 -0.09 0.00 1.07 0.00 0.00 42.92 44.29 1jns s ASP 29 CO 0.00 -0.02 1.77 0.15 1.18 0.00 0.00 175.17 178.25 1jns h PHE 30 N 4.75 0.19 -0.22 4.23 3.57 -1.99 -1.76 116.94 125.72 1jns h PHE 30 Ca -0.02 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1jns h PHE 30 Cb 1.20 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.86 1jns h PHE 30 CO -0.09 0.12 0.14 0.78 -2.23 0.00 0.00 178.31 177.03 1jns h GLY 31 N 0.20 0.31 1.08 2.40 0.00 -1.97 -0.71 103.07 104.38 1jns h GLY 31 Ca 0.06 -0.11 -0.09 0.00 0.00 0.00 0.00 47.33 47.18 1jns h GLY 31 CO -0.01 0.11 0.05 0.50 0.00 0.00 0.00 176.54 177.19 1jns h LYS 32 N 0.29 1.09 -0.58 4.80 1.79 -1.96 -2.43 116.57 119.58 1jns h LYS 32 Ca 0.08 -0.32 -0.11 0.00 -2.18 0.00 0.00 60.65 58.12 1jns h LYS 32 Cb -0.03 -0.11 -0.02 0.00 -1.58 0.00 0.00 32.23 30.49 1jns h LYS 32 CO -0.02 1.03 -0.06 -0.07 -1.08 0.00 0.00 179.45 179.26 1jns h LEU 33 N 1.00 1.06 -0.27 2.94 3.38 -1.13 -2.38 115.31 119.90 1jns h LEU 33 Ca 0.19 -0.33 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1jns h LEU 33 Cb 0.51 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1jns h LEU 33 CO 0.02 1.14 0.18 0.00 0.09 0.00 0.00 178.44 179.87 1jns h ALA 34 N 0.96 0.34 -0.35 1.53 0.00 -0.93 0.32 119.26 121.13 1jns h ALA 34 Ca 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1jns h ALA 34 Cb 0.63 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1jns h ALA 34 CO 0.04 -0.19 0.23 -0.22 0.00 0.00 0.00 179.25 179.11 1jns h LYS 35 N 0.36 0.46 0.49 0.00 3.64 -1.32 -0.61 116.57 119.59 1jns h LYS 35 Ca 0.10 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.43 1jns h LYS 35 Cb -0.04 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.68 1jns h LYS 35 CO -0.02 0.30 -0.23 0.87 -2.27 0.00 0.00 179.45 178.09 1jns h LYS 36 N 0.47 -0.63 -0.26 1.90 1.57 -1.16 -3.24 116.57 115.21 1jns h LYS 36 Ca 0.13 0.04 -0.19 0.00 -1.87 0.00 0.00 60.65 58.76 1jns h LYS 36 Cb -0.05 0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1jns h LYS 36 CO -0.03 -0.40 -0.59 0.45 -0.57 0.00 0.00 179.45 178.32 1jns h HIS 37 N -1.16 1.09 -0.07 -1.35 3.86 -1.00 -3.31 115.15 113.21 1jns h HIS 37 Ca -0.07 -0.41 0.00 0.00 -1.16 0.00 0.00 60.37 58.74 1jns h HIS 37 Cb 0.52 -0.20 -0.00 0.00 1.06 0.00 0.00 27.41 28.79 1jns h HIS 37 CO 0.00 1.24 0.05 1.03 0.86 0.00 0.00 177.93 181.11 1jns h SER 38 N 0.63 0.09 -5.18 2.45 0.87 -1.23 -3.45 113.55 107.73 1jns h SER 38 Ca 0.00 -0.01 -0.15 0.00 -1.23 0.00 0.00 61.79 60.40 1jns h SER 38 Cb 1.20 -0.02 -0.10 0.00 -0.44 0.00 0.00 62.40 63.04 1jns h SER 38 CO 0.13 0.07 -0.22 2.30 -0.53 0.00 0.00 176.83 178.58 1jns n ILE 39 N -5.03 0.00 -4.44 2.23 -5.35 -1.22 -4.85 119.36 100.69 1jns n ILE 39 Ca -0.06 0.00 -0.22 0.00 -0.27 0.00 0.00 62.75 62.21 1jns n ILE 39 Cb 0.03 -0.12 -0.10 0.00 -1.74 0.00 0.00 39.64 37.71 1jns n ILE 39 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1jns h PRO 41 N 2.21 0.00 -0.64 0.00 0.11 -2.03 0.59 132.00 132.24 1jns h PRO 41 Ca -0.40 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.71 1jns h PRO 41 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1jns h PRO 41 CO 0.69 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.35 1jns n SER 42 N -3.26 4.34 0.02 -2.05 3.41 -1.26 -4.18 113.62 110.63 1jns n SER 42 Ca 0.04 -2.28 -0.08 0.00 -0.26 0.00 0.00 58.87 56.29 1jns n SER 42 Cb 0.59 -0.52 -0.05 0.00 -0.26 0.00 0.00 64.21 63.96 1jns n SER 42 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1jns h GLY 43 N 3.92 -0.18 1.01 5.00 0.00 -0.12 2.17 103.07 114.88 1jns h GLY 43 Ca 0.00 0.07 0.01 0.00 0.00 0.00 0.00 47.33 47.41 1jns h GLY 43 CO 0.14 -0.07 0.67 1.70 0.00 0.00 0.00 176.54 178.98 1jns h LYS 44 N -0.98 1.33 0.01 4.80 3.64 -1.76 -2.04 116.57 121.57 1jns h LYS 44 Ca -0.02 -0.08 -0.41 0.00 -1.27 0.00 0.00 60.65 58.87 1jns h LYS 44 Cb 0.42 -0.30 -0.06 0.00 -0.41 0.00 0.00 32.23 31.88 1jns h LYS 44 CO 0.03 0.88 -2.42 -2.13 -2.27 0.00 0.00 179.45 173.54 1jns n ARG 45 N -4.38 0.64 -0.12 1.90 3.00 -1.24 -4.32 116.66 112.13 1jns n ARG 45 Ca 0.12 0.21 0.02 0.00 -0.00 0.00 0.00 57.85 58.20 1jns n ARG 45 Cb 0.01 -1.53 0.32 0.00 0.00 0.00 0.00 32.46 31.26 1jns n ARG 45 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 1jns h GLY 46 N 0.84 0.85 1.42 5.14 0.00 0.35 0.21 103.07 111.87 1jns h GLY 46 Ca -0.60 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 46.41 1jns h GLY 46 CO -0.19 0.31 0.00 0.61 0.00 0.00 0.00 176.54 177.27 1jns n GLY 47 N -1.44 -0.62 2.69 4.60 0.00 -0.77 -1.21 105.19 108.44 1jns n GLY 47 Ca 0.06 -0.07 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 1jns n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jns n ASP 48 N -1.21 -1.81 0.16 1.61 2.03 0.49 -4.47 116.55 113.34 1jns n ASP 48 Ca 0.07 -2.30 0.01 0.00 0.52 0.00 0.00 54.79 53.09 1jns n ASP 48 Cb 0.09 1.10 0.26 0.00 -0.72 0.00 0.00 41.12 41.85 1jns n ASP 48 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 1jns h LEU 49 N 3.37 0.00 0.00 -2.67 3.38 -0.98 -3.45 115.31 114.97 1jns h LEU 49 Ca -0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.76 1jns h LEU 49 Cb 1.15 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.90 1jns h LEU 49 CO -0.02 0.50 0.00 0.61 0.09 0.00 0.00 178.44 179.62 1jns n GLY 50 N -0.09 0.01 3.51 0.83 0.00 -1.26 -5.00 105.19 103.19 1jns n GLY 50 Ca -0.01 -2.03 -0.33 0.00 0.00 0.00 0.00 46.02 43.65 1jns n GLY 50 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jns s GLU 51 N 0.00 2.91 0.25 1.61 2.12 -1.26 -2.43 118.70 121.91 1jns s GLU 51 Ca 0.00 -0.61 -0.21 0.00 0.36 0.00 0.00 54.97 54.51 1jns s GLU 51 Cb 0.00 -2.58 0.03 0.00 0.26 0.00 0.00 34.13 31.84 1jns s GLU 51 CO 0.00 0.52 0.70 -0.59 -0.54 0.00 0.00 175.26 175.36 1jns s PHE 52 N -0.44 -0.25 0.29 5.30 -0.12 -0.75 -4.88 117.98 117.13 1jns s PHE 52 Ca 0.06 -0.16 0.01 0.00 -0.05 0.00 0.00 56.93 56.79 1jns s PHE 52 Cb -0.12 0.68 0.06 0.00 -0.63 0.00 0.00 43.02 43.01 1jns s PHE 52 CO 0.02 -1.16 0.41 2.89 -0.05 0.00 0.00 175.22 177.33 1jns n ARG 53 N -0.45 0.45 -0.16 1.99 1.85 -1.26 -0.81 116.66 118.28 1jns n ARG 53 Ca -0.06 -1.21 -0.03 0.00 -1.00 0.00 0.00 57.85 55.54 1jns n ARG 53 Cb 0.60 -0.23 0.17 0.00 -1.05 0.00 0.00 32.46 31.95 1jns n ARG 53 CO 0.00 0.00 0.00 0.37 -0.01 0.00 0.00 177.63 177.99 1jns h GLN 54 N 0.00 0.90 -2.92 2.89 4.15 -1.93 -3.30 115.11 114.90 1jns h GLN 54 Ca -0.13 -0.17 -0.71 0.00 0.77 0.00 0.00 58.65 58.40 1jns h GLN 54 Cb 0.53 -0.14 -0.06 0.00 0.21 0.00 0.00 27.48 28.01 1jns h GLN 54 CO 0.16 0.78 2.98 0.41 -1.93 0.00 0.00 178.83 181.23 1jns n GLY 55 N -0.88 4.77 1.75 2.39 0.00 -1.26 -4.14 105.19 107.81 1jns n GLY 55 Ca 0.05 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.25 1jns n GLY 55 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1jns n GLN 56 N 2.87 0.00 0.00 1.61 1.13 -1.24 -5.15 117.38 116.59 1jns n GLN 56 Ca 0.66 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.72 1jns n GLN 56 Cb 0.26 -0.13 0.00 0.00 0.11 0.00 0.00 30.24 30.48 1jns n GLN 56 CO 0.00 0.00 0.00 -0.12 -1.44 0.00 0.00 177.06 175.50 1jns n MET 57 N -2.91 4.00 -2.14 -1.09 1.56 -1.26 -5.08 117.12 110.20 1jns n MET 57 Ca 0.00 0.00 -0.42 0.00 -0.27 0.00 0.00 57.70 57.01 1jns n MET 57 Cb 0.09 0.00 -0.03 0.00 2.15 0.00 0.00 33.22 35.43 1jns n MET 57 CO 0.00 0.00 0.00 0.54 -0.73 0.00 0.00 175.97 175.78 1jns s VAL 58 N 1.96 3.06 0.13 1.12 0.11 -1.26 -4.92 120.40 120.59 1jns s VAL 58 Ca 0.00 0.85 -0.27 0.00 -2.93 0.00 0.00 61.98 59.63 1jns s VAL 58 Cb 0.00 -3.54 -0.05 0.00 -1.53 0.00 0.00 36.38 31.26 1jns s VAL 58 CO 0.00 0.11 1.61 1.55 -3.33 0.00 0.00 175.10 175.05 1jns h PRO 59 N 5.64 -0.43 -1.61 1.54 0.13 -1.98 -0.96 132.00 134.33 1jns h PRO 59 Ca -0.44 0.03 0.47 0.00 -0.87 0.00 0.00 66.00 65.18 1jns h PRO 59 Cb 1.21 0.10 -0.06 0.00 0.13 0.00 0.00 31.00 32.38 1jns h PRO 59 CO 0.80 -0.29 1.23 0.00 -0.23 0.00 0.00 178.00 179.51 1jns n ALA 60 N -2.77 1.55 -0.22 -0.56 0.00 -1.26 0.16 120.51 117.41 1jns n ALA 60 Ca -0.04 0.53 -0.06 0.00 0.00 0.00 0.00 53.44 53.87 1jns n ALA 60 Cb 0.32 -0.93 0.04 0.00 0.00 0.00 0.00 19.45 18.89 1jns n ALA 60 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1jns h PHE 61 N 0.00 0.77 -1.00 0.00 3.57 -1.54 -2.05 116.94 116.68 1jns h PHE 61 Ca 0.77 0.02 0.01 0.00 3.53 0.00 0.00 57.97 62.29 1jns h PHE 61 Cb 3.22 -0.26 -0.05 0.00 2.79 0.00 0.00 35.95 41.65 1jns h PHE 61 CO 0.00 0.49 0.66 0.22 -2.23 0.00 0.00 178.31 177.45 1jns h ASP 62 N 0.83 1.16 -0.12 0.41 1.82 0.14 -1.91 116.42 118.75 1jns h ASP 62 Ca 0.23 -0.03 0.02 0.00 -0.39 0.00 0.00 57.03 56.86 1jns h ASP 62 Cb -0.10 -0.29 -0.02 0.00 0.68 0.00 0.00 39.33 39.60 1jns h ASP 62 CO -0.05 0.84 -0.03 0.50 -1.61 0.00 0.00 179.24 178.89 1jns h LYS 63 N 1.36 0.01 -0.05 0.28 1.63 -1.39 -0.46 116.57 117.95 1jns h LYS 63 Ca 0.37 -0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 60.14 1jns h LYS 63 Cb -0.16 -0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.47 1jns h LYS 63 CO -0.08 0.00 -0.06 -0.39 -3.45 0.00 0.00 179.45 175.47 1jns h VAL 64 N 0.01 1.39 -0.14 2.00 -1.51 -0.84 1.49 116.25 118.65 1jns h VAL 64 Ca 0.06 -1.27 0.04 0.00 -1.23 0.00 0.00 66.70 64.30 1jns h VAL 64 Cb 0.09 2.14 -0.01 0.00 -2.13 0.00 0.00 31.29 31.38 1jns h VAL 64 CO -0.12 0.35 0.18 1.62 -1.23 0.00 0.00 177.57 178.36 1jns h VAL 65 N -0.35 0.39 -0.02 7.19 3.04 -1.40 1.21 116.25 126.31 1jns h VAL 65 Ca 0.01 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.70 1jns h VAL 65 Cb 0.59 0.85 0.00 0.00 -2.01 0.00 0.00 31.29 30.72 1jns h VAL 65 CO 0.01 0.00 -0.01 0.33 -1.01 0.00 0.00 177.57 176.90 1jns n PHE 66 N -3.67 0.00 -0.13 3.17 -0.00 -0.18 -4.33 117.46 112.32 1jns n PHE 66 Ca 0.01 0.00 -0.28 0.00 -0.00 0.00 0.00 57.45 57.18 1jns n PHE 66 Cb 0.29 -0.00 -0.10 0.00 -0.00 0.00 0.00 39.48 39.66 1jns n PHE 66 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.76 177.21 1jns n SER 67 N 0.93 1.95 -4.43 -2.13 2.88 0.50 -4.98 113.62 108.34 1jns n SER 67 Ca 0.16 0.32 -0.30 0.00 -1.33 0.00 0.00 58.87 57.72 1jns n SER 67 Cb 0.51 -0.82 -0.13 0.00 -0.75 0.00 0.00 64.21 63.03 1jns n SER 67 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jns n PRO 69 N 1.30 1.45 -0.42 0.00 -0.02 -1.26 -4.65 135.00 131.39 1jns n PRO 69 Ca -0.16 0.53 -0.29 0.00 -2.02 0.00 0.00 63.50 61.56 1jns n PRO 69 Cb 0.52 -2.37 0.28 0.00 -0.02 0.00 0.00 33.50 31.91 1jns n PRO 69 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1jns s VAL 70 N -1.34 1.62 -2.18 -1.45 0.11 -1.26 -2.96 120.40 112.94 1jns s VAL 70 Ca 0.70 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.75 1jns s VAL 70 Cb -0.45 -2.04 0.00 0.00 -1.53 0.00 0.00 36.38 32.37 1jns s VAL 70 CO 0.51 0.00 0.00 0.18 -3.33 0.00 0.00 175.10 172.46 1jns n LEU 71 N -5.34 -1.50 -3.46 2.54 4.32 0.27 -4.89 117.00 108.94 1jns n LEU 71 Ca 0.07 0.50 -0.29 0.00 -0.02 0.00 0.00 56.01 56.28 1jns n LEU 71 Cb 0.57 -2.83 -0.12 0.00 -1.62 0.00 0.00 43.42 39.42 1jns n LEU 71 CO 0.51 -1.07 -0.31 -0.70 -1.22 0.00 0.00 177.39 174.60 1jns s GLU 72 N -3.76 0.70 -0.39 3.23 2.56 -1.16 -5.01 118.70 114.87 1jns s GLU 72 Ca 0.00 -1.58 -0.41 0.00 0.00 0.00 0.00 54.97 52.97 1jns s GLU 72 Cb 0.00 -1.40 -0.16 0.00 2.00 0.00 0.00 34.13 34.56 1jns s GLU 72 CO 0.00 -1.25 1.92 -2.30 -0.56 0.00 0.00 175.26 173.07 1jns n PRO 73 N 3.69 0.65 -3.98 4.30 -0.02 -1.26 -4.61 135.00 133.77 1jns n PRO 73 Ca 0.17 0.21 -0.35 0.00 -2.02 0.00 0.00 63.50 61.51 1jns n PRO 73 Cb 0.40 -1.93 -0.13 0.00 -0.02 0.00 0.00 33.50 31.82 1jns n PRO 73 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1jns s THR 74 N 4.94 3.93 0.00 3.45 2.01 -0.49 -4.97 115.64 124.51 1jns s THR 74 Ca 1.08 -0.31 0.00 0.00 0.31 0.00 0.00 61.69 62.76 1jns s THR 74 Cb -1.20 -2.79 0.00 0.00 0.01 0.00 0.00 72.50 68.52 1jns s THR 74 CO 0.65 0.41 0.00 0.61 -0.69 0.00 0.00 174.62 175.60 1jns n GLY 75 N 4.48 -0.02 3.72 4.40 0.00 -1.26 -2.02 105.19 114.49 1jns n GLY 75 Ca -0.17 -1.61 -0.29 0.00 0.00 0.00 0.00 46.02 43.95 1jns n GLY 75 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1jns s PRO 76 N -1.55 0.66 0.07 1.61 0.04 -1.26 -4.96 135.00 129.60 1jns s PRO 76 Ca 0.00 0.38 -0.00 0.00 0.04 0.00 0.00 61.00 61.42 1jns s PRO 76 Cb 0.00 -1.78 -0.04 0.00 0.04 0.00 0.00 34.50 32.72 1jns s PRO 76 CO 0.00 -2.55 -0.03 -0.51 0.04 0.00 0.00 177.00 173.96 1jns s LEU 77 N -6.29 2.42 -0.16 -3.56 1.43 0.92 -4.90 118.68 108.54 1jns s LEU 77 Ca 0.65 -1.02 -0.25 0.00 -1.03 0.00 0.00 54.13 52.48 1jns s LEU 77 Cb -0.17 0.16 -0.02 0.00 0.03 0.00 0.00 46.19 46.19 1jns s LEU 77 CO 0.56 -0.59 0.80 -2.28 0.23 0.00 0.00 176.35 175.07 1jns s HIS 78 N -3.87 3.44 0.07 0.29 2.46 -1.26 -1.36 115.29 115.05 1jns s HIS 78 Ca 0.10 1.24 0.01 0.00 0.47 0.00 0.00 55.06 56.87 1jns s HIS 78 Cb 0.07 -2.97 -0.04 0.00 -0.13 0.00 0.00 32.58 29.51 1jns s HIS 78 CO -0.08 -0.19 -0.05 -0.08 -2.47 0.00 0.00 174.74 171.87 1jns s THR 79 N 1.95 0.47 0.61 0.89 -1.32 -0.82 -4.94 115.64 112.48 1jns s THR 79 Ca 0.38 -1.72 0.34 0.00 -1.21 0.00 0.00 61.69 59.47 1jns s THR 79 Cb -0.17 -1.40 0.38 0.00 -1.51 0.00 0.00 72.50 69.80 1jns s THR 79 CO 0.13 -0.84 2.29 1.56 -2.21 0.00 0.00 174.62 175.56 1jns h GLN 80 N 3.32 0.00 0.00 7.08 1.08 -2.01 -0.44 115.11 124.15 1jns h GLN 80 Ca -0.35 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.85 1jns h GLN 80 Cb 1.16 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.59 1jns h GLN 80 CO 0.61 0.00 0.00 1.19 -0.95 0.00 0.00 178.83 179.68 1jns n PHE 81 N -3.63 0.01 0.00 2.96 3.72 -1.26 -5.02 117.46 114.25 1jns n PHE 81 Ca -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.37 1jns n PHE 81 Cb 0.08 -0.51 0.00 0.00 -0.94 0.00 0.00 39.48 38.11 1jns n PHE 81 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1jns n GLY 82 N 1.33 0.28 3.81 1.37 0.00 -0.17 -4.86 105.19 106.94 1jns n GLY 82 Ca 0.07 -1.48 -0.37 0.00 0.00 0.00 0.00 46.02 44.24 1jns n GLY 82 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jns s TYR 83 N -1.54 3.62 -0.18 1.61 1.51 -0.35 -1.94 117.35 120.09 1jns s TYR 83 Ca 0.00 0.79 -0.00 0.00 -1.01 0.00 0.00 57.07 56.85 1jns s TYR 83 Cb 0.00 -2.24 0.04 0.00 -0.11 0.00 0.00 41.96 39.65 1jns s TYR 83 CO 0.00 0.53 -0.06 -1.01 -1.11 0.00 0.00 175.55 173.90 1jns s HIS 84 N -0.58 1.87 -0.14 2.71 3.76 -0.46 -1.70 115.29 120.76 1jns s HIS 84 Ca 0.20 -1.22 -0.02 0.00 -0.15 0.00 0.00 55.06 53.87 1jns s HIS 84 Cb -0.15 -1.39 -0.02 0.00 1.11 0.00 0.00 32.58 32.13 1jns s HIS 84 CO 0.09 -0.65 -0.08 -1.50 -0.85 0.00 0.00 174.74 171.75 1jns s ILE 85 N 1.58 3.55 -0.03 0.60 2.07 -1.00 -0.06 121.20 127.91 1jns s ILE 85 Ca -0.00 -0.49 0.01 0.00 -1.41 0.00 0.00 60.65 58.76 1jns s ILE 85 Cb -0.16 -2.52 0.02 0.00 0.13 0.00 0.00 42.46 39.93 1jns s ILE 85 CO -0.08 0.52 -0.04 -0.63 -1.91 0.00 0.00 174.94 172.80 1jns s ILE 86 N 0.24 0.44 -0.10 2.00 1.01 -0.86 -2.01 121.20 121.93 1jns s ILE 86 Ca -0.05 -0.11 -0.08 0.00 0.00 0.00 0.00 60.65 60.42 1jns s ILE 86 Cb -0.15 -0.46 -0.04 0.00 0.01 0.00 0.00 42.46 41.82 1jns s ILE 86 CO 0.04 0.19 0.17 -0.54 0.00 0.00 0.00 174.94 174.80 1jns s LYS 87 N 0.69 3.49 -0.15 2.79 1.02 -0.54 -1.40 119.74 125.64 1jns s LYS 87 Ca -0.08 -0.08 -0.03 0.00 0.02 0.00 0.00 55.97 55.79 1jns s LYS 87 Cb -0.12 -3.19 -0.03 0.00 -0.52 0.00 0.00 37.83 33.98 1jns s LYS 87 CO -0.00 0.76 -0.05 0.08 -0.92 0.00 0.00 175.35 175.22 1jns s VAL 88 N -1.06 3.74 0.00 3.17 1.01 -1.26 -2.07 120.40 123.93 1jns s VAL 88 Ca 0.17 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.74 1jns s VAL 88 Cb -0.13 -2.63 0.00 0.00 0.00 0.00 0.00 36.38 33.63 1jns s VAL 88 CO 0.06 0.50 0.00 0.18 0.00 0.00 0.00 175.10 175.84 1jns n LEU 89 N 3.52 0.00 0.00 3.92 4.77 0.61 -0.56 117.00 129.27 1jns n LEU 89 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 1jns n LEU 89 Cb 0.52 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.61 1jns n LEU 89 CO 0.33 0.00 0.00 -1.22 -1.33 0.00 0.00 177.39 175.17 1jns n TYR 90 N 0.00 0.00 -3.34 -1.77 4.02 -1.26 -2.62 117.16 112.19 1jns n TYR 90 Ca 0.00 0.00 -0.16 0.00 -0.01 0.00 0.00 57.90 57.73 1jns n TYR 90 Cb 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 39.34 39.40 1jns n TYR 90 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 1jns n ARG 91 N 0.00 -5.85 -0.44 -0.72 0.63 -1.26 -4.87 116.66 104.15 1jns n ARG 91 Ca 0.00 0.81 0.00 0.00 -0.92 0.00 0.00 57.85 57.74 1jns n ARG 91 Cb 0.00 -5.69 0.00 0.00 0.45 0.00 0.00 32.46 27.22 1jns n ARG 91 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41