#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jns s LYS 2 N 0.00 1.42 0.27 0.00 -0.14 -1.25 -4.75 119.74 115.29 1jns s LYS 2 Ca 0.00 -0.94 0.00 0.00 -1.36 0.00 0.00 55.97 53.67 1jns s LYS 2 Cb 0.00 -1.53 0.00 0.00 -1.68 0.00 0.00 37.83 34.62 1jns s LYS 2 CO 0.00 0.39 0.00 2.41 -0.76 0.00 0.00 175.35 177.39 1jns n THR 3 N 1.88-10.11 -4.70 2.17 -1.04 -1.26 -4.61 114.28 96.60 1jns n THR 3 Ca -0.17 3.03 -0.30 0.00 -2.04 0.00 0.00 64.05 64.58 1jns n THR 3 Cb 0.53 -4.53 -0.14 0.00 -1.82 0.00 0.00 70.33 64.37 1jns n THR 3 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1jns s ALA 4 N -1.08 2.32 -0.18 2.41 0.00 -0.05 -3.91 121.76 121.26 1jns s ALA 4 Ca 0.00 -1.35 -0.18 0.00 0.00 0.00 0.00 51.96 50.44 1jns s ALA 4 Cb 0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 23.12 22.64 1jns s ALA 4 CO 0.00 0.54 0.47 0.00 0.00 0.00 0.00 175.76 176.77 1jns s ALA 5 N -0.91 3.53 -0.02 0.00 0.00 -0.87 -1.78 121.76 121.71 1jns s ALA 5 Ca 0.13 -0.40 0.01 0.00 0.00 0.00 0.00 51.96 51.70 1jns s ALA 5 Cb -0.10 -2.72 0.01 0.00 0.00 0.00 0.00 23.12 20.31 1jns s ALA 5 CO 0.04 -0.31 -0.03 0.00 0.00 0.00 0.00 175.76 175.45 1jns s ALA 6 N 1.33 0.43 -0.01 0.00 0.00 -0.94 -1.01 121.76 121.56 1jns s ALA 6 Ca 0.23 -0.07 0.02 0.00 0.00 0.00 0.00 51.96 52.14 1jns s ALA 6 Cb -0.15 -0.22 -0.03 0.00 0.00 0.00 0.00 23.12 22.71 1jns s ALA 6 CO 0.09 0.03 -0.03 -0.51 0.00 0.00 0.00 175.76 175.34 1jns s LEU 7 N 0.41 3.37 -0.06 0.00 1.43 -0.94 -3.67 118.68 119.21 1jns s LEU 7 Ca -0.04 -0.05 0.02 0.00 -1.03 0.00 0.00 54.13 53.02 1jns s LEU 7 Cb -0.08 -1.91 0.02 0.00 0.03 0.00 0.00 46.19 44.25 1jns s LEU 7 CO -0.00 0.29 -0.09 -1.00 0.23 0.00 0.00 176.35 175.78 1jns s HIS 8 N -1.02 1.19 -0.15 0.29 3.76 -0.14 -0.92 115.29 118.29 1jns s HIS 8 Ca 0.18 -0.42 -0.03 0.00 -0.15 0.00 0.00 55.06 54.64 1jns s HIS 8 Cb -0.11 -0.92 -0.02 0.00 1.11 0.00 0.00 32.58 32.63 1jns s HIS 8 CO 0.08 -0.25 -0.05 0.42 -0.85 0.00 0.00 174.74 174.08 1jns s ILE 9 N 0.79 3.74 -0.24 0.60 1.01 -0.89 -3.79 121.20 122.43 1jns s ILE 9 Ca -0.13 -0.41 -0.06 0.00 0.00 0.00 0.00 60.65 60.05 1jns s ILE 9 Cb -0.15 -2.63 -0.02 0.00 0.01 0.00 0.00 42.46 39.67 1jns s ILE 9 CO 0.02 0.50 0.04 -0.22 0.00 0.00 0.00 174.94 175.28 1jns s LEU 10 N 0.35 3.31 -0.18 2.97 1.98 -1.26 -1.93 118.68 123.93 1jns s LEU 10 Ca -0.05 -0.25 -0.10 0.00 -2.89 0.00 0.00 54.13 50.84 1jns s LEU 10 Cb -0.14 -1.88 -0.05 0.00 0.66 0.00 0.00 46.19 44.78 1jns s LEU 10 CO 0.03 -0.03 0.15 -0.69 -1.89 0.00 0.00 176.35 173.92 1jns s VAL 11 N 1.58 5.42 0.20 1.68 1.01 -0.41 -4.67 120.40 125.22 1jns s VAL 11 Ca 0.06 0.23 -0.08 0.00 0.00 0.00 0.00 61.98 62.19 1jns s VAL 11 Cb -0.15 -3.47 0.13 0.00 0.00 0.00 0.00 36.38 32.89 1jns s VAL 11 CO 0.02 0.48 1.73 0.50 0.00 0.00 0.00 175.10 177.83 1jns h LYS 12 N 6.25 1.16 -4.55 2.72 3.64 -1.89 -1.67 116.57 122.23 1jns h LYS 12 Ca -0.44 -0.26 -0.24 0.00 -1.27 0.00 0.00 60.65 58.43 1jns h LYS 12 Cb 1.17 -0.16 -0.19 0.00 -0.41 0.00 0.00 32.23 32.64 1jns h LYS 12 CO 0.72 1.00 -0.72 -1.83 -2.27 0.00 0.00 179.45 176.35 1jns s GLU 13 N -5.37 0.62 0.25 1.90 -1.05 -1.26 -4.74 118.70 109.06 1jns s GLU 13 Ca -0.12 -0.97 -0.06 0.00 -0.15 0.00 0.00 54.97 53.67 1jns s GLU 13 Cb 0.15 -0.21 0.27 0.00 -0.44 0.00 0.00 34.13 33.90 1jns s GLU 13 CO 0.85 0.01 1.92 1.49 0.95 0.00 0.00 175.26 180.48 1jns h GLU 14 N 3.91 1.30 -0.68 -4.83 4.81 -1.99 -2.28 114.58 114.83 1jns h GLU 14 Ca -0.35 -0.08 0.13 0.00 -0.13 0.00 0.00 59.36 58.93 1jns h GLU 14 Cb 1.19 -0.29 -0.09 0.00 0.63 0.00 0.00 28.75 30.18 1jns h GLU 14 CO 0.50 0.86 0.22 -0.22 -0.73 0.00 0.00 179.01 179.64 1jns h LYS 15 N 1.34 0.34 -0.51 1.92 1.63 -1.99 1.04 116.57 120.34 1jns h LYS 15 Ca 0.37 -0.02 -0.13 0.00 -0.85 0.00 0.00 60.65 60.03 1jns h LYS 15 Cb -0.13 -0.08 -0.01 0.00 -0.60 0.00 0.00 32.23 31.41 1jns h LYS 15 CO -0.09 0.23 -0.17 1.25 -3.45 0.00 0.00 179.45 177.22 1jns h LEU 16 N 0.35 1.03 -0.78 5.20 6.46 -1.92 -0.52 115.31 125.15 1jns h LEU 16 Ca 0.37 -0.37 0.06 0.00 -0.12 0.00 0.00 57.88 57.81 1jns h LEU 16 Cb 0.55 -0.28 -0.06 0.00 -0.73 0.00 0.00 40.66 40.14 1jns h LEU 16 CO -0.41 1.18 0.47 0.00 -0.62 0.00 0.00 178.44 179.06 1jns h ALA 17 N 0.90 1.05 -0.31 1.25 0.00 0.02 1.05 119.26 123.23 1jns h ALA 17 Ca 0.12 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1jns h ALA 17 Cb 0.75 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1jns h ALA 17 CO 0.06 0.19 0.20 -0.07 0.00 0.00 0.00 179.25 179.63 1jns h LEU 18 N 0.86 0.35 -1.00 0.00 3.38 0.13 0.75 115.31 119.78 1jns h LEU 18 Ca 0.34 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.30 1jns h LEU 18 Cb 0.17 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.78 1jns h LEU 18 CO -0.17 0.26 0.66 -0.78 0.09 0.00 0.00 178.44 178.50 1jns h ASP 19 N 0.41 1.16 0.20 -0.43 1.82 0.68 -1.11 116.42 119.15 1jns h ASP 19 Ca 0.11 -0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 56.71 1jns h ASP 19 Cb -0.04 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 39.68 1jns h ASP 19 CO -0.02 0.84 -0.10 0.25 -1.61 0.00 0.00 179.24 178.60 1jns h LEU 20 N 1.36 -0.23 -0.45 2.28 5.85 0.18 0.61 115.31 124.91 1jns h LEU 20 Ca 0.37 -0.11 0.05 0.00 0.84 0.00 0.00 57.88 59.02 1jns h LEU 20 Cb -0.15 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 40.89 1jns h LEU 20 CO -0.08 -0.02 0.19 -0.07 -0.34 0.00 0.00 178.44 178.12 1jns h LEU 21 N -0.42 0.23 -1.01 2.25 3.38 -0.55 0.36 115.31 119.54 1jns h LEU 21 Ca -0.03 0.04 0.01 0.00 0.09 0.00 0.00 57.88 57.99 1jns h LEU 21 Cb 0.33 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.03 1jns h LEU 21 CO 0.04 0.17 0.66 -0.08 0.09 0.00 0.00 178.44 179.33 1jns h GLU 22 N 0.38 1.32 -0.97 1.13 4.81 -1.12 -2.59 114.58 117.54 1jns h GLU 22 Ca 0.21 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.36 1jns h GLU 22 Cb 0.17 -0.30 -0.05 0.00 0.63 0.00 0.00 28.75 29.20 1jns h GLU 22 CO -0.18 0.88 0.61 0.37 -0.73 0.00 0.00 179.01 179.96 1jns h GLN 23 N 1.36 1.31 -0.93 1.92 4.15 0.40 -2.50 115.11 120.82 1jns h GLN 23 Ca 0.37 -0.10 -0.01 0.00 0.77 0.00 0.00 58.65 59.67 1jns h GLN 23 Cb -0.16 -0.28 -0.04 0.00 0.21 0.00 0.00 27.48 27.21 1jns h GLN 23 CO -0.08 0.89 0.53 0.82 -1.93 0.00 0.00 178.83 179.07 1jns h ILE 24 N 1.33 1.26 0.49 2.39 1.08 -0.26 0.84 117.51 124.65 1jns h ILE 24 Ca 0.35 -0.61 -0.02 0.00 -0.39 0.00 0.00 64.86 64.19 1jns h ILE 24 Cb -0.10 -0.02 0.00 0.00 -3.07 0.00 0.00 36.82 33.63 1jns h ILE 24 CO -0.07 0.28 -0.24 0.50 -0.69 0.00 0.00 178.15 177.94 1jns h LYS 25 N 1.29 -0.63 0.08 2.37 3.64 -1.49 2.24 116.57 124.07 1jns h LYS 25 Ca 0.33 0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1jns h LYS 25 Cb -0.01 0.14 0.00 0.00 -0.41 0.00 0.00 32.23 31.95 1jns h LYS 25 CO -0.06 -0.33 -0.04 -0.97 -2.27 0.00 0.00 179.45 175.78 1jns h ASN 26 N -0.92 -0.09 0.00 4.20 -0.73 -1.26 -3.33 115.58 113.45 1jns h ASN 26 Ca -0.07 -0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.10 1jns h ASN 26 Cb 0.60 0.02 0.00 0.00 0.27 0.00 0.00 38.32 39.21 1jns h ASN 26 CO 0.11 -0.06 -1.68 0.61 -0.37 0.00 0.00 177.43 176.04 1jns n GLY 27 N -1.12 -0.71 2.31 1.57 0.00 0.29 -5.06 105.19 102.46 1jns n GLY 27 Ca -0.08 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 -2.02 -1.39 -2.66 4.61 0.00 0.76 -4.96 120.51 114.84 1jns n ALA 28 Ca -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.38 1jns n ALA 28 Cb 0.40 -0.35 0.05 0.00 0.00 0.00 0.00 19.45 19.55 1jns n ALA 28 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jns n ASP 29 N 1.68 -1.31 -0.24 0.00 9.92 -1.26 -5.04 116.55 120.30 1jns n ASP 29 Ca 0.00 -1.16 -0.05 0.00 -0.53 0.00 0.00 54.79 53.05 1jns n ASP 29 Cb 0.20 0.67 0.05 0.00 -0.64 0.00 0.00 41.12 41.40 1jns n ASP 29 CO 0.00 0.00 0.00 -0.26 0.13 0.00 0.00 177.20 177.07 1jns h PHE 30 N 3.78 0.86 -0.23 1.24 0.04 -1.95 -1.71 116.94 118.96 1jns h PHE 30 Ca -0.09 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 60.69 1jns h PHE 30 Cb 1.19 -0.29 -0.01 0.00 2.20 0.00 0.00 35.95 39.03 1jns h PHE 30 CO -0.10 0.55 0.13 0.78 -0.60 0.00 0.00 178.31 179.06 1jns h GLY 31 N 0.93 0.34 1.06 -1.45 0.00 -1.96 -1.27 103.07 100.72 1jns h GLY 31 Ca 0.25 -0.15 -0.05 0.00 0.00 0.00 0.00 47.33 47.37 1jns h GLY 31 CO -0.05 0.15 0.27 1.70 0.00 0.00 0.00 176.54 178.60 1jns h LYS 32 N 0.27 1.18 -0.75 4.80 3.64 -1.93 -2.50 116.57 121.28 1jns h LYS 32 Ca 0.08 -0.24 -0.06 0.00 -1.27 0.00 0.00 60.65 59.16 1jns h LYS 32 Cb 0.05 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.66 1jns h LYS 32 CO -0.01 0.98 0.23 1.25 -2.27 0.00 0.00 179.45 179.63 1jns h LEU 33 N 1.14 1.09 0.24 5.20 5.85 -1.10 -2.22 115.31 125.52 1jns h LEU 33 Ca 0.25 -0.21 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1jns h LEU 33 Cb 0.27 -0.29 -0.00 0.00 0.37 0.00 0.00 40.66 41.01 1jns h LEU 33 CO -0.01 1.02 -0.15 0.00 -0.34 0.00 0.00 178.44 178.96 1jns h ALA 34 N 1.12 -0.36 -0.73 1.25 0.00 -0.80 -1.76 119.26 117.98 1jns h ALA 34 Ca 0.24 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1jns h ALA 34 Cb 0.32 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.26 1jns h ALA 34 CO -0.01 -0.71 0.32 1.57 0.00 0.00 0.00 179.25 180.42 1jns h LYS 35 N -0.37 1.07 -0.14 0.00 2.10 -1.46 -0.13 116.57 117.64 1jns h LYS 35 Ca -0.02 -0.18 -0.01 0.00 -2.00 0.00 0.00 60.65 58.44 1jns h LYS 35 Cb 0.31 -0.18 -0.01 0.00 -0.90 0.00 0.00 32.23 31.45 1jns h LYS 35 CO 0.02 0.86 0.07 -0.22 -2.00 0.00 0.00 179.45 178.18 1jns h LYS 36 N 1.03 0.21 0.00 0.07 3.64 -1.14 -3.34 116.57 117.04 1jns h LYS 36 Ca 0.25 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 1jns h LYS 36 Cb 0.17 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.95 1jns h LYS 36 CO -0.03 0.26 -1.62 0.72 -2.27 0.00 0.00 179.45 176.52 1jns n HIS 37 N -4.91 0.00 -0.20 1.91 8.25 -0.69 -4.57 115.22 115.01 1jns n HIS 37 Ca -0.05 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.35 1jns n HIS 37 Cb 0.10 -0.33 0.04 0.00 1.12 0.00 0.00 29.99 30.91 1jns n HIS 37 CO 0.00 0.00 0.00 1.03 0.64 0.00 0.00 176.34 178.01 1jns h SER 38 N 0.00 0.67 -4.35 0.41 0.87 -1.13 -3.45 113.55 106.57 1jns h SER 38 Ca 0.00 -0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1jns h SER 38 Cb 0.75 -0.17 -0.00 0.00 -0.44 0.00 0.00 62.40 62.55 1jns h SER 38 CO 0.00 0.49 -0.00 2.30 -0.53 0.00 0.00 176.83 179.08 1jns n ILE 39 N -4.68 0.00 -4.62 2.23 -5.35 -1.26 -4.83 119.36 100.84 1jns n ILE 39 Ca 0.04 0.00 -0.25 0.00 -0.27 0.00 0.00 62.75 62.27 1jns n ILE 39 Cb 0.02 -0.00 -0.14 0.00 -1.74 0.00 0.00 39.64 37.78 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 4.95 0.00 -0.59 0.00 0.11 -2.04 2.16 132.00 136.59 1jns h PRO 41 Ca -0.41 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.70 1jns h PRO 41 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1jns h PRO 41 CO 0.44 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.10 1jns n SER 42 N -2.98 5.06 -0.05 -2.05 3.41 -1.26 -4.14 113.62 111.61 1jns n SER 42 Ca 0.02 -2.66 -0.05 0.00 -0.26 0.00 0.00 58.87 55.92 1jns n SER 42 Cb 0.65 -0.61 -0.05 0.00 -0.26 0.00 0.00 64.21 63.94 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 3.87 -0.02 1.02 5.00 0.00 0.33 1.82 103.07 115.09 1jns h GLY 43 Ca 0.00 0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.35 1jns h GLY 43 CO 0.33 -0.01 0.66 0.50 0.00 0.00 0.00 176.54 178.02 1jns h LYS 44 N -1.00 1.32 0.04 4.80 1.57 -1.75 0.45 116.57 121.99 1jns h LYS 44 Ca -0.00 -0.08 -0.38 0.00 -1.87 0.00 0.00 60.65 58.31 1jns h LYS 44 Cb 0.35 -0.30 -0.05 0.00 0.08 0.00 0.00 32.23 32.31 1jns h LYS 44 CO 0.00 0.88 -2.34 -2.13 -0.57 0.00 0.00 179.45 175.29 1jns n ARG 45 N -4.38 0.68 0.20 3.15 3.00 -1.25 -4.21 116.66 113.85 1jns n ARG 45 Ca 0.12 0.18 0.13 0.00 -0.00 0.00 0.00 57.85 58.28 1jns n ARG 45 Cb 0.01 -1.58 0.37 0.00 0.00 0.00 0.00 32.46 31.27 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 1.78 0.00 0.99 5.14 0.00 0.27 -1.63 103.07 109.63 1jns h GLY 46 Ca -0.53 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.80 1jns h GLY 46 CO -0.04 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.11 1jns n GLY 47 N 0.80 -0.79 2.69 4.60 0.00 0.16 -0.97 105.19 111.68 1jns n GLY 47 Ca 0.03 -0.16 -0.05 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.00 -1.78 0.07 1.61 -0.08 -0.68 -4.58 116.55 110.12 1jns n ASP 48 Ca 0.19 -1.94 0.13 0.00 -1.51 0.00 0.00 54.79 51.66 1jns n ASP 48 Cb 0.09 0.99 0.47 0.00 2.34 0.00 0.00 41.12 45.01 1jns n ASP 48 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1jns n LEU 49 N 1.90 0.56 0.00 -2.67 4.77 -0.82 -4.81 117.00 115.93 1jns n LEU 49 Ca 0.06 0.55 0.00 0.00 -0.03 0.00 0.00 56.01 56.59 1jns n LEU 49 Cb 0.67 -0.37 0.00 0.00 -2.33 0.00 0.00 43.42 41.38 1jns n LEU 49 CO -0.09 -0.12 0.00 0.61 -1.33 0.00 0.00 177.39 176.46 1jns n GLY 50 N 1.37 -0.08 3.47 -0.72 0.00 -1.26 -4.84 105.19 103.14 1jns n GLY 50 Ca 0.06 -1.37 -0.33 0.00 0.00 0.00 0.00 46.02 44.38 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 3.41 0.05 1.61 2.12 -1.26 -2.22 118.70 122.41 1jns s GLU 51 Ca 0.00 -0.58 -0.01 0.00 0.36 0.00 0.00 54.97 54.75 1jns s GLU 51 Cb 0.00 -2.76 -0.04 0.00 0.26 0.00 0.00 34.13 31.59 1jns s GLU 51 CO 0.00 0.31 -0.03 -0.59 -0.54 0.00 0.00 175.26 174.41 1jns s PHE 52 N 0.14 0.52 0.67 5.30 -0.12 -0.74 -4.85 117.98 118.90 1jns s PHE 52 Ca -0.03 -0.96 -0.03 0.00 -0.05 0.00 0.00 56.93 55.86 1jns s PHE 52 Cb -0.14 -0.37 0.14 0.00 -0.63 0.00 0.00 43.02 42.02 1jns s PHE 52 CO 0.04 -0.32 0.91 2.89 -0.05 0.00 0.00 175.22 178.69 1jns n ARG 53 N 0.37 -0.24 -1.79 1.99 1.85 -1.26 -0.87 116.66 116.70 1jns n ARG 53 Ca -0.16 -2.21 -0.41 0.00 -1.00 0.00 0.00 57.85 54.07 1jns n ARG 53 Cb 0.60 -0.70 -0.01 0.00 -1.05 0.00 0.00 32.46 31.30 1jns n ARG 53 CO 0.00 0.00 0.00 1.14 -0.01 0.00 0.00 177.63 178.76 1jns s GLN 54 N -4.88 4.12 0.00 2.89 -2.07 -1.26 -4.06 119.66 114.41 1jns s GLN 54 Ca 0.58 2.57 0.00 0.00 -1.82 0.00 0.00 55.36 56.69 1jns s GLN 54 Cb -0.03 -3.01 0.00 0.00 -1.09 0.00 0.00 33.01 28.88 1jns s GLN 54 CO 0.39 -0.59 0.00 0.41 -1.32 0.00 0.00 175.29 174.18 1jns n GLY 55 N 1.63 0.69 1.49 2.60 0.00 -1.26 -5.06 105.19 105.28 1jns n GLY 55 Ca 0.06 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.53 0.00 0.02 1.61 1.13 -1.26 -5.07 117.38 113.28 1jns n GLN 56 Ca 0.00 0.00 -0.01 0.00 -1.94 0.00 0.00 57.00 55.05 1jns n GLN 56 Cb 0.21 -0.15 -0.00 0.00 0.11 0.00 0.00 30.24 30.41 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 -3.06 0.06 -3.72 -1.09 1.56 -1.26 -5.11 117.12 104.51 1jns n MET 57 Ca 0.00 0.02 -0.12 0.00 -0.27 0.00 0.00 57.70 57.33 1jns n MET 57 Cb 0.00 -0.46 -0.11 0.00 2.15 0.00 0.00 33.22 34.80 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 -1.76 -0.01 0.12 1.12 0.11 -1.26 -5.05 120.40 113.68 1jns s VAL 58 Ca -0.03 0.05 -0.24 0.00 -2.93 0.00 0.00 61.98 58.82 1jns s VAL 58 Cb 0.00 -0.58 -0.05 0.00 -1.53 0.00 0.00 36.38 34.22 1jns s VAL 58 CO 0.05 0.02 1.66 1.55 -3.33 0.00 0.00 175.10 175.04 1jns h PRO 59 N 6.31 -0.30 -1.55 1.54 0.13 -2.02 -1.52 132.00 134.59 1jns h PRO 59 Ca -0.32 0.02 0.49 0.00 -0.87 0.00 0.00 66.00 65.32 1jns h PRO 59 Cb 1.18 0.07 -0.10 0.00 0.13 0.00 0.00 31.00 32.28 1jns h PRO 59 CO 0.28 -0.20 1.06 0.00 -0.23 0.00 0.00 178.00 178.91 1jns n ALA 60 N -2.58 1.51 -0.33 -0.56 0.00 -1.26 0.23 120.51 117.52 1jns n ALA 60 Ca -0.05 0.71 -0.03 0.00 0.00 0.00 0.00 53.44 54.07 1jns n ALA 60 Cb 0.24 -1.02 0.09 0.00 0.00 0.00 0.00 19.45 18.76 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 1.13 -1.00 0.00 3.57 -1.69 -2.55 116.94 116.39 1jns h PHE 61 Ca 0.84 0.02 0.01 0.00 3.53 0.00 0.00 57.97 62.38 1jns h PHE 61 Cb 3.06 -0.38 -0.05 0.00 2.79 0.00 0.00 35.95 41.37 1jns h PHE 61 CO -0.00 0.71 0.66 0.22 -2.23 0.00 0.00 178.31 177.67 1jns h ASP 62 N 1.21 1.15 -1.00 0.41 1.82 0.28 -2.00 116.42 118.29 1jns h ASP 62 Ca 0.33 -0.03 0.02 0.00 -0.39 0.00 0.00 57.03 56.95 1jns h ASP 62 Cb -0.14 -0.29 -0.05 0.00 0.68 0.00 0.00 39.33 39.53 1jns h ASP 62 CO -0.07 0.84 0.66 0.11 -1.61 0.00 0.00 179.24 179.17 1jns h LYS 63 N 1.36 1.30 0.04 0.28 1.57 -1.45 -2.75 116.57 116.91 1jns h LYS 63 Ca 0.36 -0.08 -0.17 0.00 -1.87 0.00 0.00 60.65 58.90 1jns h LYS 63 Cb -0.15 -0.29 -0.01 0.00 0.08 0.00 0.00 32.23 31.86 1jns h LYS 63 CO -0.08 0.86 -0.88 -0.39 -0.57 0.00 0.00 179.45 178.39 1jns h VAL 64 N 1.34 1.25 -0.34 0.50 -1.51 -1.46 -2.99 116.25 113.04 1jns h VAL 64 Ca 0.38 -2.31 0.10 0.00 -1.23 0.00 0.00 66.70 63.64 1jns h VAL 64 Cb -0.11 2.77 -0.01 0.00 -2.13 0.00 0.00 31.29 31.81 1jns h VAL 64 CO -0.09 0.53 0.34 1.62 -1.23 0.00 0.00 177.57 178.74 1jns h VAL 65 N -0.78 0.46 -0.58 7.19 3.04 -1.43 2.24 116.25 126.40 1jns h VAL 65 Ca -0.22 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.47 1jns h VAL 65 Cb 1.35 0.73 0.00 0.00 -2.01 0.00 0.00 31.29 31.36 1jns h VAL 65 CO -0.05 0.00 0.00 0.49 -1.01 0.00 0.00 177.57 177.00 1jns n PHE 66 N -3.84 1.03 -0.12 3.17 3.72 -1.04 -4.28 117.46 116.10 1jns n PHE 66 Ca 0.05 -0.45 -0.18 0.00 -0.05 0.00 0.00 57.45 56.82 1jns n PHE 66 Cb 0.51 -0.11 -0.11 0.00 -0.94 0.00 0.00 39.48 38.83 1jns n PHE 66 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1jns n SER 67 N 1.10 2.08 -4.30 4.37 2.88 0.75 -5.02 113.62 115.48 1jns n SER 67 Ca 0.21 -0.09 -0.21 0.00 -1.33 0.00 0.00 58.87 57.45 1jns n SER 67 Cb 0.64 -0.42 -0.11 0.00 -0.75 0.00 0.00 64.21 63.56 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 0.49 1.25 0.00 0.00 -0.02 -1.26 -4.89 135.00 130.56 1jns n PRO 69 Ca -0.15 -1.51 0.00 0.00 -2.02 0.00 0.00 63.50 59.82 1jns n PRO 69 Cb 0.56 -2.67 0.00 0.00 -0.02 0.00 0.00 33.50 31.37 1jns n PRO 69 CO 0.00 0.00 0.00 1.55 1.98 0.00 0.00 175.50 179.03 1jns n VAL 70 N 5.71 0.00 -2.44 -1.45 3.14 -1.26 -4.49 118.33 117.54 1jns n VAL 70 Ca 0.44 0.00 -0.02 0.00 -2.96 0.00 0.00 64.34 61.80 1jns n VAL 70 Cb 0.32 0.00 -0.00 0.00 -1.06 0.00 0.00 33.84 33.09 1jns n VAL 70 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 1jns n LEU 71 N 0.00 -0.03 -3.38 6.55 4.32 -0.02 -4.79 117.00 119.65 1jns n LEU 71 Ca 0.00 0.40 -0.17 0.00 -0.02 0.00 0.00 56.01 56.22 1jns n LEU 71 Cb 0.00 -0.95 -0.08 0.00 -1.62 0.00 0.00 43.42 40.76 1jns n LEU 71 CO 0.00 0.00 -0.16 -0.70 -1.22 0.00 0.00 177.39 175.31 1jns s GLU 72 N -4.75 0.51 -0.47 3.23 -6.30 -1.26 -4.97 118.70 104.69 1jns s GLU 72 Ca 0.03 -0.56 -0.35 0.00 -2.50 0.00 0.00 54.97 51.58 1jns s GLU 72 Cb -0.02 -0.70 -0.14 0.00 0.00 0.00 0.00 34.13 33.28 1jns s GLU 72 CO 0.04 -1.13 2.27 -2.30 0.02 0.00 0.00 175.26 174.16 1jns n PRO 73 N 4.69 0.73 -3.56 4.30 -0.02 -1.26 -4.54 135.00 135.33 1jns n PRO 73 Ca 0.06 0.17 -0.37 0.00 -2.02 0.00 0.00 63.50 61.34 1jns n PRO 73 Cb 0.45 -2.25 -0.07 0.00 -0.02 0.00 0.00 33.50 31.62 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 7.75 5.30 -5.00 3.45 2.01 -0.47 -4.83 115.64 123.85 1jns s THR 74 Ca 1.14 0.54 0.00 0.00 0.31 0.00 0.00 61.69 63.68 1jns s THR 74 Cb -0.97 -3.62 0.00 0.00 0.01 0.00 0.00 72.50 67.93 1jns s THR 74 CO 0.50 0.43 0.00 0.61 -0.69 0.00 0.00 174.62 175.47 1jns n GLY 75 N 3.14 0.91 3.77 4.40 0.00 -1.26 -1.44 105.19 114.71 1jns n GLY 75 Ca -0.13 -1.86 -0.39 0.00 0.00 0.00 0.00 46.02 43.64 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 -2.00 4.33 0.22 1.61 0.04 -1.26 -5.01 135.00 132.93 1jns s PRO 76 Ca 0.00 1.91 0.00 0.00 0.04 0.00 0.00 61.00 62.95 1jns s PRO 76 Cb 0.00 -2.94 -0.04 0.00 0.04 0.00 0.00 34.50 31.56 1jns s PRO 76 CO 0.00 -0.10 0.40 -1.17 0.04 0.00 0.00 177.00 176.17 1jns s LEU 77 N -1.98 4.21 -0.01 -3.56 2.96 0.32 -4.79 118.68 115.83 1jns s LEU 77 Ca 0.51 0.35 -0.30 0.00 -0.22 0.00 0.00 54.13 54.47 1jns s LEU 77 Cb -0.33 -3.14 -0.04 0.00 0.50 0.00 0.00 46.19 43.18 1jns s LEU 77 CO 0.42 -0.08 1.18 -2.28 -1.32 0.00 0.00 176.35 174.28 1jns s HIS 78 N -1.94 3.30 0.06 5.38 5.65 -1.26 -0.32 115.29 126.15 1jns s HIS 78 Ca 0.38 1.28 -0.02 0.00 0.25 0.00 0.00 55.06 56.94 1jns s HIS 78 Cb -0.11 -3.40 -0.03 0.00 -1.18 0.00 0.00 32.58 27.86 1jns s HIS 78 CO 0.30 -1.21 0.01 -0.08 -0.65 0.00 0.00 174.74 173.11 1jns s THR 79 N 1.76 0.21 0.57 0.89 -1.32 -0.07 -4.84 115.64 112.84 1jns s THR 79 Ca 0.56 -1.70 0.26 0.00 -1.21 0.00 0.00 61.69 59.60 1jns s THR 79 Cb -0.26 -1.49 0.33 0.00 -1.51 0.00 0.00 72.50 69.57 1jns s THR 79 CO 0.25 -0.94 2.21 1.56 -2.21 0.00 0.00 174.62 175.49 1jns h GLN 80 N 3.08 0.00 -0.64 7.08 4.20 -2.01 -1.63 115.11 125.18 1jns h GLN 80 Ca -0.34 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.37 1jns h GLN 80 Cb 1.15 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.93 1jns h GLN 80 CO 0.64 0.00 0.00 1.19 -0.67 0.00 0.00 178.83 179.99 1jns n PHE 81 N -4.04 1.56 0.00 2.96 3.72 -1.26 -5.03 117.46 115.37 1jns n PHE 81 Ca -0.02 -0.57 0.00 0.00 -0.05 0.00 0.00 57.45 56.80 1jns n PHE 81 Cb 0.11 -0.34 0.00 0.00 -0.94 0.00 0.00 39.48 38.31 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 0.78 0.11 3.18 1.37 0.00 -0.61 -4.74 105.19 105.27 1jns n GLY 82 Ca 0.23 -1.51 -0.30 0.00 0.00 0.00 0.00 46.02 44.44 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 0.00 2.31 -0.23 1.61 2.02 -0.63 -0.90 117.35 121.54 1jns s TYR 83 Ca 0.00 -0.94 -0.10 0.00 -0.37 0.00 0.00 57.07 55.67 1jns s TYR 83 Cb 0.00 -1.57 -0.05 0.00 -0.40 0.00 0.00 41.96 39.95 1jns s TYR 83 CO 0.00 -0.39 0.13 -1.01 -1.57 0.00 0.00 175.55 172.71 1jns s HIS 84 N 0.42 3.28 -0.16 2.71 3.76 0.56 -1.28 115.29 124.57 1jns s HIS 84 Ca -0.18 0.13 -0.04 0.00 -0.15 0.00 0.00 55.06 54.82 1jns s HIS 84 Cb -0.17 -2.23 -0.03 0.00 1.11 0.00 0.00 32.58 31.26 1jns s HIS 84 CO 0.08 0.03 -0.04 -1.50 -0.85 0.00 0.00 174.74 172.46 1jns s ILE 85 N 1.01 3.84 -0.17 0.60 2.07 -0.81 0.12 121.20 127.86 1jns s ILE 85 Ca 0.07 -0.37 -0.00 0.00 -1.41 0.00 0.00 60.65 58.93 1jns s ILE 85 Cb -0.14 -2.69 0.00 0.00 0.13 0.00 0.00 42.46 39.76 1jns s ILE 85 CO 0.04 0.48 -0.14 -0.63 -1.91 0.00 0.00 174.94 172.78 1jns s ILE 86 N 0.52 2.68 -0.04 2.00 1.01 -0.52 -2.09 121.20 124.77 1jns s ILE 86 Ca -0.03 -0.75 -0.26 0.00 0.00 0.00 0.00 60.65 59.60 1jns s ILE 86 Cb -0.14 -2.15 -0.03 0.00 0.01 0.00 0.00 42.46 40.14 1jns s ILE 86 CO 0.03 0.50 0.82 -0.54 0.00 0.00 0.00 174.94 175.75 1jns s LYS 87 N 1.00 4.49 -0.16 2.79 1.02 -0.10 -1.37 119.74 127.42 1jns s LYS 87 Ca -0.02 1.11 -0.04 0.00 0.02 0.00 0.00 55.97 57.05 1jns s LYS 87 Cb -0.15 -3.45 -0.03 0.00 -0.52 0.00 0.00 37.83 33.69 1jns s LYS 87 CO -0.03 0.02 -0.04 0.08 -0.92 0.00 0.00 175.35 174.46 1jns s VAL 88 N 0.88 3.84 -0.11 3.17 1.01 -1.26 -2.22 120.40 125.71 1jns s VAL 88 Ca 0.44 -0.37 -0.02 0.00 0.00 0.00 0.00 61.98 62.03 1jns s VAL 88 Cb -0.19 -2.69 0.04 0.00 0.00 0.00 0.00 36.38 33.54 1jns s VAL 88 CO 0.22 0.49 -0.01 -0.76 0.00 0.00 0.00 175.10 175.05 1jns s LEU 89 N 0.42 0.88 0.00 3.92 1.43 -0.18 -0.84 118.68 124.32 1jns s LEU 89 Ca -0.04 -0.33 0.00 0.00 -1.03 0.00 0.00 54.13 52.73 1jns s LEU 89 Cb -0.14 -0.57 0.00 0.00 0.03 0.00 0.00 46.19 45.51 1jns s LEU 89 CO 0.03 -0.21 0.00 -1.22 0.23 0.00 0.00 176.35 175.18 1jns n TYR 90 N 5.08 0.00 -0.09 0.29 4.01 -1.26 -2.05 117.16 123.13 1jns n TYR 90 Ca -0.09 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.65 1jns n TYR 90 Cb 0.49 -0.65 0.00 0.00 -0.31 0.00 0.00 39.34 38.88 1jns n TYR 90 CO 0.00 0.00 0.00 2.89 -0.46 0.00 0.00 176.86 179.29 1jns n ARG 91 N -2.00 0.00 0.00 -0.72 1.85 -1.26 -4.83 116.66 109.70 1jns n ARG 91 Ca 0.00 0.00 0.13 0.00 -1.00 0.00 0.00 57.85 56.98 1jns n ARG 91 Cb 0.00 0.00 0.80 0.00 -1.05 0.00 0.00 32.46 32.21 1jns n ARG 91 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71