#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 -0.66 -5.83 0.00 1.57 -1.95 -3.41 116.57 106.28 1jns h LYS 2 Ca 0.00 0.04 -0.67 0.00 -1.87 0.00 0.00 60.65 58.15 1jns h LYS 2 Cb 0.00 0.15 -0.13 0.00 0.08 0.00 0.00 32.23 32.33 1jns h LYS 2 CO 0.00 -0.44 -0.59 0.99 -0.57 0.00 0.00 179.45 178.84 1jns s THR 3 N -3.77 4.60 0.06 -0.16 2.01 -1.26 0.27 115.64 117.39 1jns s THR 3 Ca -0.10 -0.13 -0.05 0.00 0.31 0.00 0.00 61.69 61.72 1jns s THR 3 Cb 0.01 -2.96 -0.02 0.00 0.01 0.00 0.00 72.50 69.54 1jns s THR 3 CO 0.30 0.60 0.07 0.00 -0.69 0.00 0.00 174.62 174.90 1jns s ALA 4 N -0.79 0.13 -0.22 7.40 0.00 -0.69 -1.40 121.76 126.19 1jns s ALA 4 Ca 0.12 -0.87 -0.16 0.00 0.00 0.00 0.00 51.96 51.06 1jns s ALA 4 Cb -0.12 0.35 -0.04 0.00 0.00 0.00 0.00 23.12 23.31 1jns s ALA 4 CO 0.03 -0.41 0.40 0.00 0.00 0.00 0.00 175.76 175.77 1jns s ALA 5 N -3.65 3.56 -0.02 0.00 0.00 -0.52 -1.87 121.76 119.27 1jns s ALA 5 Ca 0.04 -0.60 0.01 0.00 0.00 0.00 0.00 51.96 51.40 1jns s ALA 5 Cb 0.05 -2.66 0.01 0.00 0.00 0.00 0.00 23.12 20.52 1jns s ALA 5 CO -0.09 -0.41 -0.02 0.00 0.00 0.00 0.00 175.76 175.23 1jns s ALA 6 N 1.55 0.33 -0.10 0.00 0.00 -0.96 -0.91 121.76 121.68 1jns s ALA 6 Ca 0.18 -0.01 -0.01 0.00 0.00 0.00 0.00 51.96 52.12 1jns s ALA 6 Cb -0.15 -0.20 -0.03 0.00 0.00 0.00 0.00 23.12 22.74 1jns s ALA 6 CO 0.08 0.01 -0.05 -0.51 0.00 0.00 0.00 175.76 175.30 1jns s LEU 7 N 0.45 3.28 -0.05 0.00 1.43 -0.88 -3.64 118.68 119.27 1jns s LEU 7 Ca -0.05 -0.02 0.02 0.00 -1.03 0.00 0.00 54.13 53.06 1jns s LEU 7 Cb -0.08 -1.74 0.01 0.00 0.03 0.00 0.00 46.19 44.41 1jns s LEU 7 CO -0.01 0.31 -0.10 -1.00 0.23 0.00 0.00 176.35 175.78 1jns s HIS 8 N -0.49 1.16 -0.11 0.29 3.76 -1.16 -1.56 115.29 117.18 1jns s HIS 8 Ca 0.08 -0.36 0.03 0.00 -0.15 0.00 0.00 55.06 54.66 1jns s HIS 8 Cb -0.12 -0.86 -0.00 0.00 1.11 0.00 0.00 32.58 32.71 1jns s HIS 8 CO 0.02 -0.19 -0.21 0.42 -0.85 0.00 0.00 174.74 173.93 1jns s ILE 9 N 0.50 2.29 -0.23 0.60 1.01 -0.95 -4.25 121.20 120.18 1jns s ILE 9 Ca -0.09 -0.94 -0.05 0.00 0.00 0.00 0.00 60.65 59.57 1jns s ILE 9 Cb -0.13 -1.90 -0.02 0.00 0.01 0.00 0.00 42.46 40.43 1jns s ILE 9 CO 0.02 0.55 -0.01 -0.22 0.00 0.00 0.00 174.94 175.28 1jns s LEU 10 N 0.35 3.08 -0.19 2.97 1.98 -1.25 -2.01 118.68 123.60 1jns s LEU 10 Ca -0.17 -0.32 -0.07 0.00 -2.89 0.00 0.00 54.13 50.67 1jns s LEU 10 Cb -0.17 -1.80 -0.04 0.00 0.66 0.00 0.00 46.19 44.84 1jns s LEU 10 CO 0.08 -0.02 0.06 -0.69 -1.89 0.00 0.00 176.35 173.90 1jns s VAL 11 N 1.48 4.74 0.16 1.68 1.01 -0.70 -4.82 120.40 123.95 1jns s VAL 11 Ca 0.06 -0.05 -0.10 0.00 0.00 0.00 0.00 61.98 61.89 1jns s VAL 11 Cb -0.15 -3.14 -0.00 0.00 0.00 0.00 0.00 36.38 33.09 1jns s VAL 11 CO -0.01 0.45 1.54 0.50 0.00 0.00 0.00 175.10 177.57 1jns h LYS 12 N 6.84 0.99 -6.62 2.72 3.64 -1.91 -2.12 116.57 120.13 1jns h LYS 12 Ca -0.37 -0.44 -0.70 0.00 -1.27 0.00 0.00 60.65 57.87 1jns h LYS 12 Cb 1.17 -0.02 -0.29 0.00 -0.41 0.00 0.00 32.23 32.67 1jns h LYS 12 CO 0.69 1.12 -0.88 -1.83 -2.27 0.00 0.00 179.45 176.27 1jns s GLU 13 N -4.62 2.09 0.25 1.90 -1.05 -1.26 -4.85 118.70 111.16 1jns s GLU 13 Ca -0.11 -0.94 -0.06 0.00 -0.15 0.00 0.00 54.97 53.70 1jns s GLU 13 Cb 0.12 -2.04 0.26 0.00 -0.44 0.00 0.00 34.13 32.03 1jns s GLU 13 CO 0.87 0.56 1.93 0.93 0.95 0.00 0.00 175.26 180.50 1jns h GLU 14 N 5.40 1.33 -0.87 -4.83 5.08 -2.00 -2.86 114.58 115.81 1jns h GLU 14 Ca -0.44 -0.08 0.12 0.00 -1.00 0.00 0.00 59.36 57.96 1jns h GLU 14 Cb 1.12 -0.30 -0.08 0.00 0.50 0.00 0.00 28.75 29.99 1jns h GLU 14 CO 0.47 0.88 0.50 -0.22 -1.00 0.00 0.00 179.01 179.64 1jns h LYS 15 N 1.37 0.76 -0.44 2.33 3.64 -1.99 -0.17 116.57 122.07 1jns h LYS 15 Ca 0.37 -0.05 -0.12 0.00 -1.27 0.00 0.00 60.65 59.58 1jns h LYS 15 Cb -0.16 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.48 1jns h LYS 15 CO -0.08 0.51 -0.21 1.25 -2.27 0.00 0.00 179.45 178.65 1jns h LEU 16 N 0.79 0.89 -0.46 5.20 6.46 -1.94 -1.83 115.31 124.41 1jns h LEU 16 Ca 0.44 -0.32 0.02 0.00 -0.12 0.00 0.00 57.88 57.90 1jns h LEU 16 Cb 0.49 -0.24 -0.03 0.00 -0.73 0.00 0.00 40.66 40.14 1jns h LEU 16 CO -0.29 1.07 0.27 0.00 -0.62 0.00 0.00 178.44 178.87 1jns h ALA 17 N 1.00 0.59 -0.38 1.25 0.00 -0.98 0.48 119.26 121.21 1jns h ALA 17 Ca 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1jns h ALA 17 Cb 0.75 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1jns h ALA 17 CO 0.06 -0.05 0.25 1.25 0.00 0.00 0.00 179.25 180.76 1jns h LEU 18 N 0.53 0.43 -1.01 0.00 5.85 -1.07 0.48 115.31 120.53 1jns h LEU 18 Ca 0.19 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.90 1jns h LEU 18 Cb 0.03 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 40.90 1jns h LEU 18 CO -0.09 0.32 0.67 -0.78 -0.34 0.00 0.00 178.44 178.21 1jns h ASP 19 N 0.51 1.16 0.32 1.25 1.82 -0.47 -1.23 116.42 119.78 1jns h ASP 19 Ca 0.14 -0.03 -0.02 0.00 -0.39 0.00 0.00 57.03 56.73 1jns h ASP 19 Cb -0.06 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 39.67 1jns h ASP 19 CO -0.03 0.84 -0.15 0.25 -1.61 0.00 0.00 179.24 178.53 1jns h LEU 20 N 1.37 -0.36 -0.38 2.28 6.46 0.65 0.97 115.31 126.29 1jns h LEU 20 Ca 0.37 -0.06 0.06 0.00 -0.12 0.00 0.00 57.88 58.13 1jns h LEU 20 Cb -0.16 0.09 -0.06 0.00 -0.73 0.00 0.00 40.66 39.81 1jns h LEU 20 CO -0.08 -0.16 0.03 -0.07 -0.62 0.00 0.00 178.44 177.54 1jns h LEU 21 N -0.55 -0.08 -0.65 2.25 4.07 -0.53 0.96 115.31 120.78 1jns h LEU 21 Ca -0.04 0.08 -0.08 0.00 0.08 0.00 0.00 57.88 57.92 1jns h LEU 21 Cb 0.40 0.12 -0.03 0.00 1.08 0.00 0.00 40.66 42.24 1jns h LEU 21 CO 0.07 -0.01 0.11 -0.08 -1.08 0.00 0.00 178.44 177.46 1jns h GLU 22 N 0.14 1.07 -0.91 1.13 4.81 -1.16 -2.01 114.58 117.65 1jns h GLU 22 Ca 0.18 -0.28 -0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1jns h GLU 22 Cb 0.24 -0.13 -0.04 0.00 0.63 0.00 0.00 28.75 29.45 1jns h GLU 22 CO -0.28 0.99 0.50 0.37 -0.73 0.00 0.00 179.01 179.86 1jns h GLN 23 N 0.99 1.27 -0.56 1.92 4.15 0.31 0.12 115.11 123.30 1jns h GLN 23 Ca 0.20 -0.15 -0.11 0.00 0.77 0.00 0.00 58.65 59.36 1jns h GLN 23 Cb 0.43 -0.25 -0.02 0.00 0.21 0.00 0.00 27.48 27.85 1jns h GLN 23 CO 0.01 0.92 -0.09 0.82 -1.93 0.00 0.00 178.83 178.56 1jns h ILE 24 N 1.27 1.27 0.36 2.39 2.04 0.11 0.38 117.51 125.33 1jns h ILE 24 Ca 0.32 -1.26 -0.02 0.00 1.00 0.00 0.00 64.86 64.91 1jns h ILE 24 Cb 0.02 0.93 0.00 0.00 -0.74 0.00 0.00 36.82 37.03 1jns h ILE 24 CO -0.05 0.45 -0.17 0.50 0.00 0.00 0.00 178.15 178.87 1jns h LYS 25 N 0.94 -0.46 -0.66 2.37 3.64 -0.86 2.26 116.57 123.79 1jns h LYS 25 Ca 0.15 0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1jns h LYS 25 Cb 0.67 0.11 -0.03 0.00 -0.41 0.00 0.00 32.23 32.56 1jns h LYS 25 CO 0.05 -0.19 0.44 -0.91 -2.27 0.00 0.00 179.45 176.57 1jns h ASN 26 N -0.71 0.76 0.00 4.20 2.35 -0.73 -3.37 115.58 118.08 1jns h ASN 26 Ca -0.05 -0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.66 1jns h ASN 26 Cb 0.49 -0.19 -0.00 0.00 0.05 0.00 0.00 38.32 38.67 1jns h ASN 26 CO 0.08 0.55 -0.80 0.61 -1.65 0.00 0.00 177.43 176.22 1jns n GLY 27 N -1.28 -0.40 1.02 2.83 0.00 0.13 -5.08 105.19 102.41 1jns n GLY 27 Ca 0.05 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -4.18 -2.41 -2.67 4.61 0.00 0.76 -4.98 120.51 111.64 1jns n ALA 28 Ca -0.12 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.27 1jns n ALA 28 Cb 0.40 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.92 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 0.00 -1.48 -0.20 0.00 8.00 -1.26 -5.03 116.55 116.58 1jns n ASP 29 Ca 0.00 -1.90 -0.06 0.00 0.71 0.00 0.00 54.79 53.53 1jns n ASP 29 Cb 0.00 0.83 0.03 0.00 -0.02 0.00 0.00 41.12 41.96 1jns n ASP 29 CO 0.00 0.00 0.00 -0.26 -0.39 0.00 0.00 177.20 176.55 1jns h PHE 30 N 3.29 0.73 0.32 1.24 0.04 -1.98 -0.84 116.94 119.73 1jns h PHE 30 Ca -0.21 0.02 -0.02 0.00 2.80 0.00 0.00 57.97 60.56 1jns h PHE 30 Cb 1.19 -0.25 0.00 0.00 2.20 0.00 0.00 35.95 39.09 1jns h PHE 30 CO -0.10 0.46 -0.15 0.78 -0.60 0.00 0.00 178.31 178.70 1jns h GLY 31 N 0.79 -0.44 1.09 -1.45 0.00 -1.96 -2.12 103.07 98.97 1jns h GLY 31 Ca 0.21 0.16 -0.11 0.00 0.00 0.00 0.00 47.33 47.60 1jns h GLY 31 CO -0.05 -0.16 -0.05 0.50 0.00 0.00 0.00 176.54 176.78 1jns h LYS 32 N -0.65 1.06 -0.64 4.80 1.57 -1.97 -2.45 116.57 118.28 1jns h LYS 32 Ca -0.04 -0.37 -0.01 0.00 -1.87 0.00 0.00 60.65 58.36 1jns h LYS 32 Cb 0.46 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.66 1jns h LYS 32 CO 0.07 1.07 0.35 -0.07 -0.57 0.00 0.00 179.45 180.30 1jns h LEU 33 N 0.95 0.80 -0.08 2.94 3.38 -1.19 -2.48 115.31 119.64 1jns h LEU 33 Ca 0.16 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1jns h LEU 33 Cb 0.62 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 1jns h LEU 33 CO 0.04 0.67 0.05 0.00 0.09 0.00 0.00 178.44 179.29 1jns h ALA 34 N 1.17 0.10 -0.28 1.53 0.00 -1.22 -2.00 119.26 118.55 1jns h ALA 34 Ca 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1jns h ALA 34 Cb 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1jns h ALA 34 CO -0.04 -0.41 0.19 -0.22 0.00 0.00 0.00 179.25 178.77 1jns h LYS 35 N 0.10 0.37 0.00 0.00 3.64 -1.19 -1.04 116.57 118.46 1jns h LYS 35 Ca 0.03 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.39 1jns h LYS 35 Cb -0.01 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 31.72 1jns h LYS 35 CO -0.01 0.25 -0.00 -0.22 -2.27 0.00 0.00 179.45 177.20 1jns h LYS 36 N 0.38 -0.01 -0.37 1.90 3.64 -1.40 -3.24 116.57 117.48 1jns h LYS 36 Ca 0.10 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.32 1jns h LYS 36 Cb -0.04 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 1jns h LYS 36 CO -0.02 0.36 -0.41 0.45 -2.27 0.00 0.00 179.45 177.56 1jns h HIS 37 N -0.38 1.13 -0.80 1.91 3.86 -1.33 -3.25 115.15 116.29 1jns h HIS 37 Ca -0.00 -0.35 0.01 0.00 -1.16 0.00 0.00 60.37 58.87 1jns h HIS 37 Cb 0.37 -0.23 -0.04 0.00 1.06 0.00 0.00 27.41 28.57 1jns h HIS 37 CO 0.05 1.18 0.53 1.03 0.86 0.00 0.00 177.93 181.58 1jns h SER 38 N 0.75 0.92 -4.95 2.45 0.87 -1.28 -3.44 113.55 108.87 1jns h SER 38 Ca 0.06 -0.03 -0.09 0.00 -1.23 0.00 0.00 61.79 60.50 1jns h SER 38 Cb 1.01 -0.23 -0.06 0.00 -0.44 0.00 0.00 62.40 62.68 1jns h SER 38 CO 0.10 0.67 -0.13 0.00 -0.53 0.00 0.00 176.83 176.94 1jns n ILE 39 N -4.52 0.00 -4.56 2.23 3.06 -1.22 -4.84 119.36 109.51 1jns n ILE 39 Ca 0.08 0.00 -0.26 0.00 -2.50 0.00 0.00 62.75 60.07 1jns n ILE 39 Cb 0.02 -0.07 -0.11 0.00 0.54 0.00 0.00 39.64 40.02 1jns n ILE 39 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 1jns h PRO 41 N 1.97 0.00 -0.39 0.00 0.11 -2.03 1.05 132.00 132.71 1jns h PRO 41 Ca -0.42 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.65 1jns h PRO 41 Cb 1.25 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 1jns h PRO 41 CO 0.73 0.00 0.03 -1.13 -0.21 0.00 0.00 178.00 177.42 1jns n SER 42 N -3.33 4.30 0.03 -2.05 3.41 -1.26 -4.48 113.62 110.23 1jns n SER 42 Ca 0.03 -3.09 -0.13 0.00 -0.26 0.00 0.00 58.87 55.42 1jns n SER 42 Cb 0.51 -0.61 -0.09 0.00 -0.26 0.00 0.00 64.21 63.76 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 2.31 -0.10 1.05 5.00 0.00 0.85 2.49 103.07 114.66 1jns h GLY 43 Ca 0.05 0.04 -0.04 0.00 0.00 0.00 0.00 47.33 47.38 1jns h GLY 43 CO 0.36 -0.04 0.34 0.50 0.00 0.00 0.00 176.54 177.70 1jns h LYS 44 N -0.57 1.21 0.00 4.80 1.57 -1.79 -1.75 116.57 120.04 1jns h LYS 44 Ca -0.01 -0.21 -0.37 0.00 -1.87 0.00 0.00 60.65 58.19 1jns h LYS 44 Cb 0.48 -0.20 -0.06 0.00 0.08 0.00 0.00 32.23 32.53 1jns h LYS 44 CO 0.02 0.96 -2.32 -2.13 -0.57 0.00 0.00 179.45 175.41 1jns n ARG 45 N -4.28 0.54 0.05 3.15 3.00 -1.19 -3.96 116.66 113.97 1jns n ARG 45 Ca 0.08 0.17 0.01 0.00 -0.00 0.00 0.00 57.85 58.11 1jns n ARG 45 Cb 0.18 -1.41 0.35 0.00 0.00 0.00 0.00 32.46 31.57 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 0.54 0.43 0.99 5.14 0.00 0.41 0.53 103.07 111.11 1jns h GLY 46 Ca -0.56 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 46.53 1jns h GLY 46 CO -0.21 0.23 0.00 0.61 0.00 0.00 0.00 176.54 177.17 1jns n GLY 47 N -0.93 -0.72 2.70 4.60 0.00 -0.31 -2.96 105.19 107.57 1jns n GLY 47 Ca 0.01 -0.14 -0.05 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.99 -1.93 0.00 1.61 -0.08 0.12 -4.57 116.55 110.71 1jns n ASP 48 Ca 0.17 -2.19 0.12 0.00 -1.51 0.00 0.00 54.79 51.38 1jns n ASP 48 Cb 0.08 1.11 0.58 0.00 2.34 0.00 0.00 41.12 45.23 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 1.79 0.00 0.00 -2.67 4.77 0.14 -4.65 117.00 116.39 1jns n LEU 49 Ca 0.06 0.35 0.00 0.00 -0.03 0.00 0.00 56.01 56.39 1jns n LEU 49 Cb 0.67 -0.35 0.00 0.00 -2.33 0.00 0.00 43.42 41.41 1jns n LEU 49 CO -0.07 -0.07 0.00 0.61 -1.33 0.00 0.00 177.39 176.53 1jns n GLY 50 N 0.83 1.65 3.72 -0.72 0.00 -1.26 -4.62 105.19 104.79 1jns n GLY 50 Ca 0.10 -0.64 -0.35 0.00 0.00 0.00 0.00 46.02 45.13 1jns n GLY 50 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jns s GLU 51 N 0.00 3.94 0.09 1.61 2.02 -1.26 -2.25 118.70 122.84 1jns s GLU 51 Ca 0.00 -0.26 -0.07 0.00 0.02 0.00 0.00 54.97 54.67 1jns s GLU 51 Cb 0.00 -3.28 -0.01 0.00 0.10 0.00 0.00 34.13 30.94 1jns s GLU 51 CO 0.00 0.39 0.15 -0.59 0.02 0.00 0.00 175.26 175.23 1jns s PHE 52 N 0.07 0.27 0.73 1.61 -0.12 -0.78 -4.87 117.98 114.90 1jns s PHE 52 Ca 0.08 -0.72 -0.13 0.00 -0.05 0.00 0.00 56.93 56.11 1jns s PHE 52 Cb -0.12 -0.14 0.04 0.00 -0.63 0.00 0.00 43.02 42.18 1jns s PHE 52 CO -0.00 -0.53 1.13 1.03 -0.05 0.00 0.00 175.22 176.81 1jns s ARG 53 N -3.89 2.29 0.07 1.99 0.52 -1.26 -1.70 118.95 116.97 1jns s ARG 53 Ca 0.07 1.45 0.06 0.00 -0.52 0.00 0.00 55.73 56.79 1jns s ARG 53 Cb 0.05 -1.88 0.30 0.00 0.52 0.00 0.00 34.95 33.94 1jns s ARG 53 CO -0.09 -1.66 1.18 0.00 0.02 0.00 0.00 175.30 174.75 1jns n GLN 54 N -2.97 0.03 -3.11 3.54 10.64 0.76 -3.06 117.38 123.21 1jns n GLN 54 Ca 0.11 0.51 -0.26 0.00 -1.83 0.00 0.00 57.00 55.54 1jns n GLN 54 Cb 0.52 -1.60 -0.05 0.00 -0.86 0.00 0.00 30.24 28.24 1jns n GLN 54 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1jns n GLY 55 N -1.35 4.96 0.75 2.61 0.00 -1.26 -4.49 105.19 106.41 1jns n GLY 55 Ca -0.00 -2.56 -0.03 0.00 0.00 0.00 0.00 46.02 43.44 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 0.21 0.16 0.00 1.61 1.13 -1.17 -5.03 117.38 114.29 1jns n GLN 56 Ca 0.29 0.06 0.00 0.00 -1.94 0.00 0.00 57.00 55.42 1jns n GLN 56 Cb 0.44 -0.78 0.00 0.00 0.11 0.00 0.00 30.24 30.01 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 -3.79 0.00 -5.08 -1.09 1.56 -1.26 -5.04 117.12 102.42 1jns n MET 57 Ca -0.04 0.00 -0.30 0.00 -0.27 0.00 0.00 57.70 57.08 1jns n MET 57 Cb 0.16 -0.09 -0.17 0.00 2.15 0.00 0.00 33.22 35.27 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 -0.23 1.85 0.12 1.12 0.11 -1.26 -5.02 120.40 117.09 1jns s VAL 58 Ca 0.00 -0.90 -0.20 0.00 -2.93 0.00 0.00 61.98 57.95 1jns s VAL 58 Cb 0.00 -1.61 -0.05 0.00 -1.53 0.00 0.00 36.38 33.20 1jns s VAL 58 CO 0.00 0.51 1.72 1.55 -3.33 0.00 0.00 175.10 175.56 1jns h PRO 59 N 6.69 0.06 -1.41 1.54 0.13 -1.96 -1.97 132.00 135.08 1jns h PRO 59 Ca -0.23 -0.00 0.47 0.00 -0.87 0.00 0.00 66.00 65.36 1jns h PRO 59 Cb 1.22 -0.01 -0.13 0.00 0.13 0.00 0.00 31.00 32.21 1jns h PRO 59 CO 0.47 0.04 0.93 0.00 -0.23 0.00 0.00 178.00 179.21 1jns h ALA 60 N 1.16 2.90 -0.87 -0.56 0.00 -1.96 1.10 119.26 121.02 1jns h ALA 60 Ca 0.09 0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1jns h ALA 60 Cb 0.11 0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 1jns h ALA 60 CO -0.15 -1.55 0.57 0.35 0.00 0.00 0.00 179.25 178.48 1jns h PHE 61 N 0.04 1.10 -0.85 0.00 3.57 -1.73 -2.55 116.94 116.52 1jns h PHE 61 Ca 0.85 0.02 0.01 0.00 3.53 0.00 0.00 57.97 62.39 1jns h PHE 61 Cb 2.80 -0.37 -0.04 0.00 2.79 0.00 0.00 35.95 41.13 1jns h PHE 61 CO -0.00 0.70 0.57 0.22 -2.23 0.00 0.00 178.31 177.56 1jns h ASP 62 N 1.18 0.98 0.41 0.41 1.82 0.12 -2.01 116.42 119.33 1jns h ASP 62 Ca 0.32 -0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 56.93 1jns h ASP 62 Cb -0.13 -0.25 -0.03 0.00 0.68 0.00 0.00 39.33 39.61 1jns h ASP 62 CO -0.07 0.71 -0.45 0.50 -1.61 0.00 0.00 179.24 178.32 1jns h LYS 63 N 1.16 -0.85 -0.28 0.28 3.64 -1.41 -1.71 116.57 117.40 1jns h LYS 63 Ca 0.31 0.06 -0.12 0.00 -1.27 0.00 0.00 60.65 59.63 1jns h LYS 63 Cb -0.13 0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1jns h LYS 63 CO -0.07 -0.57 -0.31 -0.24 -2.27 0.00 0.00 179.45 176.00 1jns h VAL 64 N -0.88 1.30 -0.18 2.00 3.04 -1.40 1.13 116.25 121.26 1jns h VAL 64 Ca -0.04 -1.48 0.05 0.00 -1.01 0.00 0.00 66.70 64.22 1jns h VAL 64 Cb 0.79 1.61 -0.01 0.00 -2.01 0.00 0.00 31.29 31.67 1jns h VAL 64 CO -0.09 0.47 0.15 1.62 -1.01 0.00 0.00 177.57 178.72 1jns h VAL 65 N 0.45 0.74 0.00 1.51 3.04 -1.40 1.58 116.25 122.16 1jns h VAL 65 Ca 0.04 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.73 1jns h VAL 65 Cb 0.88 0.89 0.00 0.00 -2.01 0.00 0.00 31.29 31.05 1jns h VAL 65 CO 0.07 0.00 -0.66 0.33 -1.01 0.00 0.00 177.57 176.30 1jns n PHE 66 N -4.22 0.06 -0.03 3.17 -0.00 -0.64 -4.41 117.46 111.39 1jns n PHE 66 Ca 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 57.45 57.46 1jns n PHE 66 Cb 0.28 -0.24 -0.01 0.00 -0.00 0.00 0.00 39.48 39.51 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 -1.58 0.70 -4.82 -2.13 2.88 0.38 -4.95 113.62 104.10 1jns n SER 67 Ca 0.05 0.31 -0.32 0.00 -1.33 0.00 0.00 58.87 57.57 1jns n SER 67 Cb 0.35 -0.62 0.01 0.00 -0.75 0.00 0.00 64.21 63.19 1jns n SER 67 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jns s PRO 69 N -4.33 4.29 1.12 0.00 0.04 -1.26 -4.55 135.00 130.32 1jns s PRO 69 Ca 0.61 1.23 -0.16 0.00 0.04 0.00 0.00 61.00 62.71 1jns s PRO 69 Cb -0.14 -2.38 0.16 0.00 0.04 0.00 0.00 34.50 32.18 1jns s PRO 69 CO 0.40 0.02 0.37 1.55 0.04 0.00 0.00 177.00 179.38 1jns n VAL 70 N -0.28 0.00 -1.75 -0.36 3.14 -1.26 -2.42 118.33 115.40 1jns n VAL 70 Ca 0.06 -0.33 -0.19 0.00 -2.96 0.00 0.00 64.34 60.92 1jns n VAL 70 Cb 0.52 -0.73 -0.07 0.00 -1.06 0.00 0.00 33.84 32.51 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 -2.69 -1.48 -3.72 6.55 4.32 0.11 -4.91 117.00 115.18 1jns n LEU 71 Ca 0.02 0.37 -0.30 0.00 -0.02 0.00 0.00 56.01 56.09 1jns n LEU 71 Cb 0.59 -2.70 -0.14 0.00 -1.62 0.00 0.00 43.42 39.55 1jns n LEU 71 CO 0.53 -0.82 -0.29 -0.70 -1.22 0.00 0.00 177.39 174.89 1jns s GLU 72 N -3.94 1.02 -0.36 3.23 2.56 -1.01 -4.96 118.70 115.23 1jns s GLU 72 Ca 0.00 -1.59 -0.35 0.00 0.00 0.00 0.00 54.97 53.03 1jns s GLU 72 Cb 0.00 -2.18 -0.11 0.00 2.00 0.00 0.00 34.13 33.84 1jns s GLU 72 CO 0.00 -1.09 2.20 -2.30 -0.56 0.00 0.00 175.26 173.52 1jns n PRO 73 N 4.12 1.06 -4.90 4.30 -0.02 -1.26 -4.44 135.00 133.87 1jns n PRO 73 Ca 0.04 0.28 -0.33 0.00 -2.02 0.00 0.00 63.50 61.48 1jns n PRO 73 Cb 0.38 -2.47 -0.15 0.00 -0.02 0.00 0.00 33.50 31.24 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 7.46 2.79 -5.00 3.45 2.01 -0.66 -4.99 115.64 120.70 1jns s THR 74 Ca 1.10 -0.76 0.00 0.00 0.31 0.00 0.00 61.69 62.34 1jns s THR 74 Cb -0.84 -2.15 0.00 0.00 0.01 0.00 0.00 72.50 69.52 1jns s THR 74 CO 0.48 0.53 0.00 0.61 -0.69 0.00 0.00 174.62 175.56 1jns n GLY 75 N 3.52 0.90 3.76 4.40 0.00 -1.26 -1.24 105.19 115.27 1jns n GLY 75 Ca -0.18 -1.89 -0.41 0.00 0.00 0.00 0.00 46.02 43.54 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 -1.85 4.45 0.61 1.61 0.04 -1.26 -4.99 135.00 133.60 1jns s PRO 76 Ca 0.00 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.10 1jns s PRO 76 Cb 0.00 -3.14 0.07 0.00 0.04 0.00 0.00 34.50 31.47 1jns s PRO 76 CO 0.00 -0.08 0.85 -0.51 0.04 0.00 0.00 177.00 177.30 1jns s LEU 77 N -1.29 3.16 -0.22 -3.56 1.43 0.70 -4.79 118.68 114.10 1jns s LEU 77 Ca 0.49 -0.15 -0.11 0.00 -1.03 0.00 0.00 54.13 53.33 1jns s LEU 77 Cb -0.36 -2.53 -0.05 0.00 0.03 0.00 0.00 46.19 43.28 1jns s LEU 77 CO 0.46 -1.40 0.19 -2.28 0.23 0.00 0.00 176.35 173.55 1jns s HIS 78 N -2.89 3.35 0.16 0.29 5.65 -1.26 -0.35 115.29 120.23 1jns s HIS 78 Ca 0.60 0.31 -0.08 0.00 0.25 0.00 0.00 55.06 56.15 1jns s HIS 78 Cb -0.09 -2.27 -0.01 0.00 -1.18 0.00 0.00 32.58 29.03 1jns s HIS 78 CO 0.40 0.12 0.24 -0.08 -0.65 0.00 0.00 174.74 174.78 1jns s THR 79 N 0.88 0.07 0.25 0.89 -1.32 -0.42 -4.85 115.64 111.14 1jns s THR 79 Ca 0.09 -1.47 -0.06 0.00 -1.21 0.00 0.00 61.69 59.05 1jns s THR 79 Cb -0.13 -1.86 0.26 0.00 -1.51 0.00 0.00 72.50 69.26 1jns s THR 79 CO 0.03 -0.34 1.92 -0.61 -2.21 0.00 0.00 174.62 173.42 1jns h GLN 80 N 2.60 1.31 0.00 7.08 4.15 -2.01 -1.32 115.11 126.92 1jns h GLN 80 Ca -0.32 -0.08 0.00 0.00 0.77 0.00 0.00 58.65 59.02 1jns h GLN 80 Cb 1.22 -0.29 0.00 0.00 0.21 0.00 0.00 27.48 28.62 1jns h GLN 80 CO 0.50 0.86 0.00 0.74 -1.93 0.00 0.00 178.83 179.01 1jns h PHE 81 N 1.35 0.00 0.00 3.99 0.04 -1.98 -3.48 116.94 116.86 1jns h PHE 81 Ca 0.38 0.00 0.00 0.00 2.80 0.00 0.00 57.97 61.15 1jns h PHE 81 Cb -0.12 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.03 1jns h PHE 81 CO -0.00 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.12 1jns n GLY 82 N -0.46 0.47 3.67 -1.45 0.00 -0.50 -4.71 105.19 102.20 1jns n GLY 82 Ca 0.01 -1.11 -0.37 0.00 0.00 0.00 0.00 46.02 44.54 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 -2.28 3.34 -0.32 1.61 1.51 -0.80 -1.30 117.35 119.13 1jns s TYR 83 Ca 0.00 0.42 -0.11 0.00 -1.01 0.00 0.00 57.07 56.38 1jns s TYR 83 Cb 0.00 -2.40 -0.01 0.00 -0.11 0.00 0.00 41.96 39.43 1jns s TYR 83 CO 0.00 0.03 0.18 -1.01 -1.11 0.00 0.00 175.55 173.64 1jns s HIS 84 N 1.19 3.19 -0.19 2.71 3.76 0.52 -1.72 115.29 124.75 1jns s HIS 84 Ca 0.13 -0.41 -0.07 0.00 -0.15 0.00 0.00 55.06 54.57 1jns s HIS 84 Cb -0.14 -2.39 -0.04 0.00 1.11 0.00 0.00 32.58 31.12 1jns s HIS 84 CO 0.06 -0.40 0.05 -1.50 -0.85 0.00 0.00 174.74 172.10 1jns s ILE 85 N 1.66 4.62 -0.14 0.60 2.07 -0.85 0.25 121.20 129.40 1jns s ILE 85 Ca 0.05 -0.09 0.02 0.00 -1.41 0.00 0.00 60.65 59.22 1jns s ILE 85 Cb -0.17 -3.09 0.01 0.00 0.13 0.00 0.00 42.46 39.34 1jns s ILE 85 CO 0.08 0.44 -0.20 -0.63 -1.91 0.00 0.00 174.94 172.72 1jns s ILE 86 N 0.57 2.23 -0.23 2.00 1.01 -0.37 -2.23 121.20 124.17 1jns s ILE 86 Ca 0.02 -0.93 -0.10 0.00 0.00 0.00 0.00 60.65 59.65 1jns s ILE 86 Cb -0.13 -1.90 -0.05 0.00 0.01 0.00 0.00 42.46 40.39 1jns s ILE 86 CO 0.01 0.54 0.16 -0.75 0.00 0.00 0.00 174.94 174.90 1jns s LYS 87 N 0.76 4.09 -0.14 2.79 2.20 -0.60 -1.65 119.74 127.18 1jns s LYS 87 Ca -0.08 -0.26 -0.07 0.00 -0.36 0.00 0.00 55.97 55.20 1jns s LYS 87 Cb -0.16 -3.52 -0.04 0.00 -1.51 0.00 0.00 37.83 32.60 1jns s LYS 87 CO -0.00 0.10 0.11 0.08 -0.36 0.00 0.00 175.35 175.27 1jns s VAL 88 N 0.95 5.23 0.01 4.02 1.01 -1.26 -2.08 120.40 128.29 1jns s VAL 88 Ca 0.08 0.11 -0.00 0.00 0.00 0.00 0.00 61.98 62.17 1jns s VAL 88 Cb -0.13 -3.30 -0.01 0.00 0.00 0.00 0.00 36.38 32.93 1jns s VAL 88 CO 0.03 0.56 -0.02 -0.76 0.00 0.00 0.00 175.10 174.91 1jns s LEU 89 N -0.52 2.16 0.00 3.92 1.43 -0.09 0.04 118.68 125.63 1jns s LEU 89 Ca 0.12 -0.35 0.00 0.00 -1.03 0.00 0.00 54.13 52.87 1jns s LEU 89 Cb -0.12 0.08 0.00 0.00 0.03 0.00 0.00 46.19 46.18 1jns s LEU 89 CO 0.02 -0.21 0.00 -1.22 0.23 0.00 0.00 176.35 175.17 1jns n TYR 90 N 2.04 0.00 -1.61 0.29 4.01 -1.26 -1.44 117.16 119.19 1jns n TYR 90 Ca -0.20 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.33 1jns n TYR 90 Cb 0.56 0.00 -0.09 0.00 -0.31 0.00 0.00 39.34 39.51 1jns n TYR 90 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27 1jns n ARG 91 N 0.00 -1.46 0.00 -0.72 0.63 -1.26 -4.91 116.66 108.94 1jns n ARG 91 Ca 0.00 1.24 0.00 0.00 -0.92 0.00 0.00 57.85 58.17 1jns n ARG 91 Cb 0.00 -5.63 0.00 0.00 0.45 0.00 0.00 32.46 27.28 1jns n ARG 91 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41