#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s1i n ASN 2 N 0.00 5.40 -3.14 4.52 6.94 -1.26 -3.86 115.26 123.86 1s1i n ASN 2 Ca 0.00 -3.02 -0.06 0.00 -0.02 0.00 0.00 54.58 51.48 1s1i n ASN 2 Cb 0.00 -1.47 0.02 0.00 -2.36 0.00 0.00 39.78 35.97 1s1i n ASN 2 CO 0.00 0.00 0.00 0.68 -1.03 0.00 0.00 177.26 176.91 1s1i s VAL 3 N 0.00 0.00 -0.11 3.53 -7.23 -1.26 -4.85 120.40 110.48 1s1i s VAL 3 Ca 0.37 -0.79 0.17 0.00 -1.81 0.00 0.00 61.98 59.92 1s1i s VAL 3 Cb -0.06 -2.91 0.11 0.00 0.56 0.00 0.00 36.38 34.07 1s1i s VAL 3 CO -0.04 0.00 1.52 1.55 -0.31 0.00 0.00 175.10 177.83 1s1i h PRO 4 N 2.00 0.00 -4.24 4.82 0.13 -1.98 -3.48 132.00 129.25 1s1i h PRO 4 Ca -0.30 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.78 1s1i h PRO 4 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1s1i h PRO 4 CO 0.39 0.43 -0.61 1.63 -0.23 0.00 0.00 178.00 179.61 1s1i n LYS 5 N -3.27 -0.34 -3.89 0.86 5.02 -1.26 -4.92 118.16 110.35 1s1i n LYS 5 Ca 0.02 0.52 -0.09 0.00 -2.02 0.00 0.00 58.31 56.74 1s1i n LYS 5 Cb 0.67 -0.69 -0.01 0.00 -0.02 0.00 0.00 35.03 34.98 1s1i n LYS 5 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 1s1i s THR 6 N -0.64 0.00 -0.25 -0.18 -1.32 -1.26 -4.97 115.64 107.02 1s1i s THR 6 Ca 0.05 -1.14 -0.13 0.00 -1.21 0.00 0.00 61.69 59.26 1s1i s THR 6 Cb -0.00 -2.41 -0.04 0.00 -1.51 0.00 0.00 72.50 68.53 1s1i s THR 6 CO 0.10 0.00 0.27 -0.13 -2.21 0.00 0.00 174.62 172.66 1s1i s ARG 7 N -3.29 4.04 0.00 7.08 0.52 -1.25 -3.78 118.95 122.27 1s1i s ARG 7 Ca 0.17 -0.10 0.00 0.00 -0.52 0.00 0.00 55.73 55.27 1s1i s ARG 7 Cb -0.04 -3.60 0.00 0.00 0.52 0.00 0.00 34.95 31.83 1s1i s ARG 7 CO 0.10 -0.11 0.00 1.17 0.02 0.00 0.00 175.30 176.48 1s1i n LYS 8 N 4.81 1.51 0.00 3.54 4.81 -1.26 -4.84 118.16 126.73 1s1i n LYS 8 Ca -0.12 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.32 1s1i n LYS 8 Cb 0.51 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.56 1s1i n LYS 8 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1s1i n THR 9 N 0.00 0.00 -1.67 3.15 -2.24 -1.21 -1.36 114.28 110.94 1s1i n THR 9 Ca 0.00 0.00 -0.48 0.00 -2.27 0.00 0.00 64.05 61.30 1s1i n THR 9 Cb 0.00 -0.58 -0.05 0.00 -2.10 0.00 0.00 70.33 67.60 1s1i n THR 9 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1s1i n TYR 10 N -2.33 2.21 -3.81 4.78 4.02 -1.26 0.22 117.16 120.99 1s1i n TYR 10 Ca 0.00 0.21 -0.24 0.00 -0.01 0.00 0.00 57.90 57.86 1s1i n TYR 10 Cb 0.24 -2.57 -0.17 0.00 -0.02 0.00 0.00 39.34 36.82 1s1i n TYR 10 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1s1i s LYS 12 N 1.89 0.59 0.00 0.00 2.36 -1.26 -4.76 119.74 118.55 1s1i s LYS 12 Ca 0.04 -1.35 0.00 0.00 -2.55 0.00 0.00 55.97 52.11 1s1i s LYS 12 Cb -0.13 -1.37 0.00 0.00 -1.05 0.00 0.00 37.83 35.28 1s1i s LYS 12 CO -0.06 -1.20 0.00 0.41 1.55 0.00 0.00 175.35 176.05 1s1i n GLY 13 N 4.05 2.14 0.15 5.54 0.00 -1.26 -4.90 105.19 110.91 1s1i n GLY 13 Ca 0.11 -0.85 -0.08 0.00 0.00 0.00 0.00 46.02 45.20 1s1i n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1s1i h LYS 14 N 0.00 0.43 -5.05 1.61 1.57 -1.96 -3.36 116.57 109.81 1s1i h LYS 14 Ca 0.00 -0.03 -0.67 0.00 -1.87 0.00 0.00 60.65 58.09 1s1i h LYS 14 Cb 0.00 -0.10 -0.32 0.00 0.08 0.00 0.00 32.23 31.89 1s1i h LYS 14 CO 0.00 0.28 -0.81 0.99 -0.57 0.00 0.00 179.45 179.34 1s1i s THR 15 N -6.17 2.54 0.00 -0.16 2.01 -1.26 -5.06 115.64 107.54 1s1i s THR 15 Ca -0.13 -0.78 0.00 0.00 0.31 0.00 0.00 61.69 61.09 1s1i s THR 15 Cb 0.10 -2.10 0.00 0.00 0.01 0.00 0.00 72.50 70.51 1s1i s THR 15 CO 0.71 0.50 0.00 0.00 -0.69 0.00 0.00 174.62 175.14 1s1i n ARG 17 N 0.00 0.00 -1.49 0.00 0.63 -1.26 -5.05 116.66 109.49 1s1i n ARG 17 Ca 0.00 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.60 1s1i n ARG 17 Cb 0.00 0.00 0.08 0.00 0.45 0.00 0.00 32.46 32.99 1s1i n ARG 17 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 1s1i s LYS 18 N -0.26 2.30 0.21 -0.14 -0.14 -1.26 -4.86 119.74 115.60 1s1i s LYS 18 Ca 0.00 1.58 -0.32 0.00 -1.36 0.00 0.00 55.97 55.87 1s1i s LYS 18 Cb 0.00 -1.87 -0.12 0.00 -1.68 0.00 0.00 37.83 34.16 1s1i s LYS 18 CO 0.00 -1.67 1.69 -1.01 -0.76 0.00 0.00 175.35 173.60 1s1i s HIS 19 N -2.21 2.91 0.28 3.18 3.76 -1.26 -4.86 115.29 117.09 1s1i s HIS 19 Ca 0.70 0.42 0.02 0.00 -0.15 0.00 0.00 55.06 56.05 1s1i s HIS 19 Cb -0.25 -4.11 -0.04 0.00 1.11 0.00 0.00 32.58 29.29 1s1i s HIS 19 CO 0.45 -4.15 0.12 0.99 -0.85 0.00 0.00 174.74 171.31 1s1i s THR 20 N 1.05 0.45 0.39 1.30 2.01 0.13 -4.81 115.64 116.17 1s1i s THR 20 Ca 0.73 -2.00 -0.26 0.00 0.31 0.00 0.00 61.69 60.47 1s1i s THR 20 Cb -0.49 -2.58 -0.09 0.00 0.01 0.00 0.00 72.50 69.36 1s1i s THR 20 CO 0.34 0.00 1.24 0.00 -0.69 0.00 0.00 174.62 175.51 1s1i s GLN 21 N -3.95 4.05 0.20 4.92 0.00 -0.47 -3.34 119.66 121.07 1s1i s GLN 21 Ca 0.37 2.02 0.02 0.00 -0.00 0.00 0.00 55.36 57.76 1s1i s GLN 21 Cb 0.07 -2.76 -0.01 0.00 0.00 0.00 0.00 33.01 30.31 1s1i s GLN 21 CO 0.15 -0.38 0.07 0.72 0.00 0.00 0.00 175.29 175.85 1s1i n HIS 22 N 0.18 0.06 -3.99 9.60 8.25 -1.25 0.56 115.22 128.63 1s1i n HIS 22 Ca 0.04 -1.32 -0.10 0.00 -0.26 0.00 0.00 57.72 56.08 1s1i n HIS 22 Cb 0.45 -0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.48 1s1i n HIS 22 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1s1i s LYS 23 N -2.78 1.19 0.52 -0.41 1.02 -0.02 -3.86 119.74 115.40 1s1i s LYS 23 Ca 0.11 -1.23 -0.06 0.00 0.02 0.00 0.00 55.97 54.81 1s1i s LYS 23 Cb 0.01 0.37 -0.03 0.00 -0.52 0.00 0.00 37.83 37.66 1s1i s LYS 23 CO 0.07 -0.43 0.83 0.14 -0.92 0.00 0.00 175.35 175.04 1s1i s VAL 24 N -3.99 4.64 0.00 3.17 -7.23 -1.26 -2.18 120.40 113.54 1s1i s VAL 24 Ca 0.20 0.22 0.00 0.00 -1.81 0.00 0.00 61.98 60.59 1s1i s VAL 24 Cb 0.03 -3.78 0.00 0.00 0.56 0.00 0.00 36.38 33.19 1s1i s VAL 24 CO 0.02 -0.80 0.00 1.07 -0.31 0.00 0.00 175.10 175.08 1s1i n THR 25 N -2.37 0.00 -3.51 5.32 5.66 -1.09 -4.91 114.28 113.38 1s1i n THR 25 Ca 0.02 0.00 -0.22 0.00 -3.05 0.00 0.00 64.05 60.80 1s1i n THR 25 Cb 0.55 0.00 0.05 0.00 -1.55 0.00 0.00 70.33 69.39 1s1i n THR 25 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 1s1i n GLN 26 N -0.59 -2.78 -2.11 1.09 -0.06 -1.26 -4.83 117.38 106.84 1s1i n GLN 26 Ca 0.00 0.67 -0.42 0.00 -2.00 0.00 0.00 57.00 55.25 1s1i n GLN 26 Cb 0.00 -5.12 -0.03 0.00 -4.06 0.00 0.00 30.24 21.04 1s1i n GLN 26 CO 0.00 0.00 0.00 1.52 -0.20 0.00 0.00 177.06 178.38 1s1i s TYR 27 N -3.48 2.59 -0.10 3.69 1.13 -1.26 -4.81 117.35 115.11 1s1i s TYR 27 Ca 0.33 0.58 -0.01 0.00 -1.41 0.00 0.00 57.07 56.56 1s1i s TYR 27 Cb -0.08 -3.78 0.03 0.00 -1.10 0.00 0.00 41.96 37.03 1s1i s TYR 27 CO 0.80 -3.05 -0.01 0.21 -2.51 0.00 0.00 175.55 170.99 1s1i s LYS 28 N 2.77 0.77 0.00 -3.49 2.47 -1.26 -4.68 119.74 116.32 1s1i s LYS 28 Ca 0.68 -0.04 0.00 0.00 -1.56 0.00 0.00 55.97 55.05 1s1i s LYS 28 Cb -0.34 -1.26 0.00 0.00 -1.46 0.00 0.00 37.83 34.77 1s1i s LYS 28 CO 0.28 -0.35 0.00 0.00 0.16 0.00 0.00 175.35 175.44 1s1i n ALA 29 N 5.10 0.00 0.00 3.13 0.00 -1.26 -5.18 120.51 122.30 1s1i n ALA 29 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 1s1i n ALA 29 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.95 1s1i n ALA 29 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s1i n GLY 30 N -0.49 0.94 3.87 0.00 0.00 -1.26 -5.02 105.19 103.22 1s1i n GLY 30 Ca 0.00 -2.19 -0.31 0.00 0.00 0.00 0.00 46.02 43.52 1s1i n GLY 30 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s1i s LYS 31 N -1.23 3.33 -0.13 1.61 -0.14 -1.26 -5.06 119.74 116.86 1s1i s LYS 31 Ca 0.00 0.70 0.02 0.00 -1.36 0.00 0.00 55.97 55.34 1s1i s LYS 31 Cb 0.00 -2.05 0.01 0.00 -1.68 0.00 0.00 37.83 34.11 1s1i s LYS 31 CO 0.00 -0.75 -0.20 0.00 -0.76 0.00 0.00 175.35 173.63 1s1i s ALA 32 N -3.21 2.11 0.03 5.17 0.00 -1.26 -5.07 121.76 119.53 1s1i s ALA 32 Ca 0.56 -1.01 0.00 0.00 0.00 0.00 0.00 51.96 51.52 1s1i s ALA 32 Cb -0.11 -0.96 0.00 0.00 0.00 0.00 0.00 23.12 22.05 1s1i s ALA 32 CO 0.54 -0.06 0.00 0.43 0.00 0.00 0.00 175.76 176.67 1s1i n SER 33 N 4.13 -2.81 -3.77 0.00 7.64 -1.26 -4.84 113.62 112.71 1s1i n SER 33 Ca -0.20 0.14 -0.29 0.00 1.01 0.00 0.00 58.87 59.53 1s1i n SER 33 Cb 0.51 -0.44 0.02 0.00 -1.01 0.00 0.00 64.21 63.30 1s1i n SER 33 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1s1i n LEU 34 N 0.00 -2.65 0.00 -3.43 4.32 -1.26 -4.77 117.00 109.21 1s1i n LEU 34 Ca 0.00 -1.00 0.00 0.00 -0.02 0.00 0.00 56.01 54.99 1s1i n LEU 34 Cb 0.06 -2.36 0.00 0.00 -1.62 0.00 0.00 43.42 39.50 1s1i n LEU 34 CO 0.00 0.46 -0.01 0.33 -1.22 0.00 0.00 177.39 176.95 1s1i n PHE 35 N -4.27 0.00 -4.61 -1.77 -0.00 -1.26 -4.92 117.46 100.62 1s1i n PHE 35 Ca -0.19 0.00 -0.28 0.00 -0.00 0.00 0.00 57.45 56.98 1s1i n PHE 35 Cb 0.63 0.00 -0.08 0.00 -0.00 0.00 0.00 39.48 40.03 1s1i n PHE 35 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1s1i s ALA 36 N -0.16 3.35 0.16 3.13 0.00 -1.26 -5.07 121.76 121.92 1s1i s ALA 36 Ca 0.00 -1.01 -0.34 0.00 0.00 0.00 0.00 51.96 50.61 1s1i s ALA 36 Cb 0.00 0.45 -0.15 0.00 0.00 0.00 0.00 23.12 23.42 1s1i s ALA 36 CO 0.00 -0.21 1.46 1.04 0.00 0.00 0.00 175.76 178.05 1s1i n GLN 37 N -1.03 1.83 0.00 0.00 6.02 -1.26 -3.47 117.38 119.46 1s1i n GLN 37 Ca -0.11 0.66 0.00 0.00 -0.01 0.00 0.00 57.00 57.54 1s1i n GLN 37 Cb 0.66 -2.35 0.00 0.00 1.02 0.00 0.00 30.24 29.56 1s1i n GLN 37 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1s1i n GLY 38 N 2.86 0.26 0.26 1.08 0.00 -1.26 -4.86 105.19 103.53 1s1i n GLY 38 Ca 0.16 -0.02 -0.04 0.00 0.00 0.00 0.00 46.02 46.12 1s1i n GLY 38 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1s1i h LYS 39 N 0.00 0.59 -0.40 1.61 2.10 -1.91 0.76 116.57 119.32 1s1i h LYS 39 Ca 0.00 -0.19 -0.02 0.00 -2.00 0.00 0.00 60.65 58.43 1s1i h LYS 39 Cb 0.00 -0.05 -0.02 0.00 -0.90 0.00 0.00 32.23 31.26 1s1i h LYS 39 CO 0.00 0.72 0.16 0.07 -2.00 0.00 0.00 179.45 178.41 1s1i h ARG 40 N 0.54 0.60 0.00 0.07 0.11 -1.89 -2.00 114.38 111.80 1s1i h ARG 40 Ca 0.09 -0.11 0.00 0.00 0.10 0.00 0.00 59.98 60.06 1s1i h ARG 40 Cb 0.57 -0.10 0.00 0.00 1.11 0.00 0.00 29.97 31.55 1s1i h ARG 40 CO 0.04 0.56 0.00 0.07 0.10 0.00 0.00 179.97 180.74 1s1i h ARG 41 N 0.50 0.00 -0.62 0.08 0.11 -1.72 -1.47 114.38 111.26 1s1i h ARG 41 Ca 0.13 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.20 1s1i h ARG 41 Cb 0.19 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.26 1s1i h ARG 41 CO -0.01 0.00 0.02 2.48 0.10 0.00 0.00 179.97 182.56 1s1i n TYR 42 N -2.78 2.01 -0.08 4.08 0.18 0.26 -3.59 117.16 117.24 1s1i n TYR 42 Ca 0.03 -0.72 -0.13 0.00 1.88 0.00 0.00 57.90 58.97 1s1i n TYR 42 Cb 0.42 -0.51 -0.05 0.00 -0.38 0.00 0.00 39.34 38.82 1s1i n TYR 42 CO 0.00 0.00 0.00 -0.44 -2.08 0.00 0.00 176.86 174.34 1s1i h ASP 43 N 3.69 0.55 -3.57 9.48 3.32 -0.56 -3.46 116.42 125.86 1s1i h ASP 43 Ca 0.02 -0.45 -0.41 0.00 0.02 0.00 0.00 57.03 56.21 1s1i h ASP 43 Cb 1.93 -0.15 -0.14 0.00 0.22 0.00 0.00 39.33 41.19 1s1i h ASP 43 CO 0.49 0.88 -0.68 -0.60 -1.72 0.00 0.00 179.24 177.61 1s1i s ARG 44 N -4.43 1.34 -0.68 3.56 3.00 -1.24 -4.79 118.95 115.71 1s1i s ARG 44 Ca -0.13 -1.65 -0.04 0.00 -1.00 0.00 0.00 55.73 52.91 1s1i s ARG 44 Cb 0.07 -0.81 -0.04 0.00 0.00 0.00 0.00 34.95 34.17 1s1i s ARG 44 CO 0.78 0.00 0.59 1.17 0.00 0.00 0.00 175.30 177.85 1s1i n LYS 45 N -0.41 -1.62 -3.89 5.12 4.81 -1.26 -4.79 118.16 116.11 1s1i n LYS 45 Ca -0.06 0.56 -0.30 0.00 -0.87 0.00 0.00 58.31 57.63 1s1i n LYS 45 Cb 0.63 -4.31 -0.15 0.00 0.02 0.00 0.00 35.03 31.22 1s1i n LYS 45 CO 0.00 0.00 0.00 -1.14 1.17 0.00 0.00 177.40 177.43 1s1i s GLN 46 N -3.95 1.21 0.12 1.64 0.74 -1.26 -4.66 119.66 113.50 1s1i s GLN 46 Ca 0.28 -1.37 0.00 0.00 0.05 0.00 0.00 55.36 54.31 1s1i s GLN 46 Cb -0.04 -2.60 0.00 0.00 1.10 0.00 0.00 33.01 31.47 1s1i s GLN 46 CO 0.47 -0.89 0.00 -1.13 -0.55 0.00 0.00 175.29 173.20 1s1i n SER 47 N 4.57 0.15 -0.94 6.67 3.41 -1.26 -5.04 113.62 121.18 1s1i n SER 47 Ca -0.02 0.20 -0.05 0.00 -0.26 0.00 0.00 58.87 58.74 1s1i n SER 47 Cb 0.42 0.08 -0.05 0.00 -0.26 0.00 0.00 64.21 64.40 1s1i n SER 47 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1s1i n GLY 48 N 2.22 0.60 0.00 5.00 0.00 -1.26 -4.98 105.19 106.77 1s1i n GLY 48 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1s1i n GLY 48 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 1s1i n PHE 49 N 0.02 0.00 -1.39 1.61 -1.74 -1.26 -5.12 117.46 109.58 1s1i n PHE 49 Ca -0.22 0.00 -0.32 0.00 -0.56 0.00 0.00 57.45 56.35 1s1i n PHE 49 Cb 0.69 0.00 0.09 0.00 1.52 0.00 0.00 39.48 41.77 1s1i n PHE 49 CO 0.00 0.00 0.00 0.20 -0.56 0.00 0.00 176.76 176.40 1s1i s GLY 50 N 0.00 1.95 0.00 4.97 0.00 -1.26 -4.54 107.32 108.43 1s1i s GLY 50 Ca 0.00 0.50 0.00 0.00 0.00 0.00 0.00 44.72 45.22 1s1i s GLY 50 CO 0.00 0.87 0.00 0.61 0.00 0.00 0.00 173.10 174.58 1s1i n GLY 51 N -0.53 0.24 2.78 0.20 0.00 -1.26 -3.24 105.19 103.38 1s1i n GLY 51 Ca 0.11 -0.96 -0.33 0.00 0.00 0.00 0.00 46.02 44.83 1s1i n GLY 51 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1s1i n GLN 52 N 0.00 4.08 -0.05 1.61 6.02 -1.26 -4.69 117.38 123.08 1s1i n GLN 52 Ca 0.00 -4.65 -0.12 0.00 -0.01 0.00 0.00 57.00 52.22 1s1i n GLN 52 Cb 0.00 -2.33 -0.07 0.00 1.02 0.00 0.00 30.24 28.86 1s1i n GLN 52 CO 0.00 0.00 0.00 1.79 -1.01 0.00 0.00 177.06 177.84 1s1i h THR 53 N 2.57 1.31 -0.59 5.09 1.35 -1.79 -3.27 112.91 117.59 1s1i h THR 53 Ca 0.34 -1.11 -0.08 0.00 -0.55 0.00 0.00 66.41 65.01 1s1i h THR 53 Cb 0.43 1.73 -0.02 0.00 -1.73 0.00 0.00 68.15 68.56 1s1i h THR 53 CO 1.01 0.33 0.07 0.11 -0.25 0.00 0.00 175.52 176.79 1s1i h LYS 54 N -0.02 0.99 -7.08 4.72 1.79 -1.85 -3.44 116.57 111.68 1s1i h LYS 54 Ca 0.03 -0.28 -0.51 0.00 -2.18 0.00 0.00 60.65 57.72 1s1i h LYS 54 Cb 0.54 -0.11 0.08 0.00 -1.58 0.00 0.00 32.23 31.16 1s1i h LYS 54 CO 0.02 0.95 0.45 -2.14 -1.08 0.00 0.00 179.45 177.64 1s1i s PRO 55 N -5.16 3.31 0.48 3.15 0.02 -1.23 -4.96 135.00 130.61 1s1i s PRO 55 Ca -0.12 1.67 -0.22 0.00 0.02 0.00 0.00 61.00 62.35 1s1i s PRO 55 Cb 0.13 -2.02 -0.07 0.00 0.02 0.00 0.00 34.50 32.56 1s1i s PRO 55 CO 0.83 -0.90 1.19 0.54 -0.33 0.00 0.00 177.00 178.33 1s1i s VAL 56 N -1.71 2.97 0.43 3.83 0.11 -1.26 -5.00 120.40 119.77 1s1i s VAL 56 Ca 0.73 0.72 0.04 0.00 -2.93 0.00 0.00 61.98 60.54 1s1i s VAL 56 Cb -0.26 -3.36 -0.05 0.00 -1.53 0.00 0.00 36.38 31.19 1s1i s VAL 56 CO 0.29 -0.02 0.03 0.72 -3.33 0.00 0.00 175.10 172.79 1s1i s PHE 57 N -1.53 2.12 -1.58 1.54 -0.71 -1.26 -4.72 117.98 111.83 1s1i s PHE 57 Ca 0.65 -0.89 -0.02 0.00 -1.04 0.00 0.00 56.93 55.64 1s1i s PHE 57 Cb -0.30 -1.57 0.01 0.00 -1.21 0.00 0.00 43.02 39.95 1s1i s PHE 57 CO 0.36 0.21 0.19 -2.39 -1.34 0.00 0.00 175.22 172.25 1s1i n HIS 58 N -1.01 -1.38 -1.47 3.49 1.44 -1.26 -4.68 115.22 110.34 1s1i n HIS 58 Ca -0.09 0.17 0.19 0.00 -2.01 0.00 0.00 57.72 55.97 1s1i n HIS 58 Cb 0.67 -3.87 -0.08 0.00 0.12 0.00 0.00 29.99 26.83 1s1i n HIS 58 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 1s1i n LYS 59 N -3.30 -3.27 -2.46 -1.40 4.01 -1.26 -4.82 118.16 105.66 1s1i n LYS 59 Ca -0.18 2.51 -0.30 0.00 -0.51 0.00 0.00 58.31 59.83 1s1i n LYS 59 Cb 0.65 -3.87 -0.01 0.00 -0.51 0.00 0.00 35.03 31.29 1s1i n LYS 59 CO 0.00 0.00 0.00 -1.59 -1.11 0.00 0.00 177.40 174.70 1s1i s LYS 60 N -3.61 3.69 0.01 1.97 0.00 -1.26 -5.06 119.74 115.49 1s1i s LYS 60 Ca 0.00 0.54 -0.01 0.00 0.00 0.00 0.00 55.97 56.50 1s1i s LYS 60 Cb 0.00 -2.26 -0.04 0.00 0.00 0.00 0.00 37.83 35.53 1s1i s LYS 60 CO 0.00 -0.26 0.17 0.00 0.00 0.00 0.00 175.35 175.25 1s1i s ALA 61 N -2.73 3.88 0.00 0.59 0.00 -1.26 -5.10 121.76 117.14 1s1i s ALA 61 Ca 0.52 -0.82 0.00 0.00 0.00 0.00 0.00 51.96 51.67 1s1i s ALA 61 Cb -0.10 -1.79 0.00 0.00 0.00 0.00 0.00 23.12 21.22 1s1i s ALA 61 CO 0.41 0.76 0.00 0.36 0.00 0.00 0.00 175.76 177.29 1s1i n LYS 62 N 0.80 2.03 -0.01 0.00 -0.00 -1.26 -5.03 118.16 114.69 1s1i n LYS 62 Ca -0.10 0.00 -0.11 0.00 -0.00 0.00 0.00 58.31 58.10 1s1i n LYS 62 Cb 0.52 0.00 -0.06 0.00 -0.00 0.00 0.00 35.03 35.49 1s1i n LYS 62 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.40 179.19 1s1i h THR 63 N 0.34 1.10 -2.74 0.58 1.35 -2.02 -3.44 112.91 108.09 1s1i h THR 63 Ca 0.00 -0.29 0.00 0.00 -0.55 0.00 0.00 66.41 65.57 1s1i h THR 63 Cb 0.00 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.54 1s1i h THR 63 CO 0.00 0.09 0.00 0.35 -0.25 0.00 0.00 175.52 175.71 1s1i n THR 64 N -4.96 0.00 -2.70 6.82 -2.24 -1.26 -5.05 114.28 104.90 1s1i n THR 64 Ca -0.05 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.66 1s1i n THR 64 Cb 0.08 -1.57 0.09 0.00 -2.10 0.00 0.00 70.33 66.83 1s1i n THR 64 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1s1i n LYS 65 N -0.88 0.91 -0.36 -0.78 0.00 -1.26 -5.04 118.16 110.75 1s1i n LYS 65 Ca 0.00 -1.58 0.05 0.00 -0.00 0.00 0.00 58.31 56.78 1s1i n LYS 65 Cb 0.00 -0.28 -0.01 0.00 -0.00 0.00 0.00 35.03 34.74 1s1i n LYS 65 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1s1i n LYS 66 N -0.28 -0.73 -4.32 -1.58 4.01 -1.25 -4.85 118.16 109.16 1s1i n LYS 66 Ca -0.05 0.48 -0.18 0.00 -0.51 0.00 0.00 58.31 58.05 1s1i n LYS 66 Cb 0.77 -0.89 -0.10 0.00 -0.51 0.00 0.00 35.03 34.31 1s1i n LYS 66 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1s1i s VAL 67 N -0.60 1.62 0.00 -0.18 1.01 0.11 -3.52 120.40 118.84 1s1i s VAL 67 Ca 0.00 -2.17 0.00 0.00 0.00 0.00 0.00 61.98 59.81 1s1i s VAL 67 Cb 0.00 -1.99 0.00 0.00 0.00 0.00 0.00 36.38 34.39 1s1i s VAL 67 CO 0.00 -0.62 0.00 0.55 0.00 0.00 0.00 175.10 175.03 1s1i n VAL 68 N -0.31 0.00 -3.09 2.92 3.14 -1.26 -4.56 118.33 115.17 1s1i n VAL 68 Ca -0.09 0.00 -0.00 0.00 -2.96 0.00 0.00 64.34 61.29 1s1i n VAL 68 Cb 0.60 -0.26 -0.00 0.00 -1.06 0.00 0.00 33.84 33.12 1s1i n VAL 68 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1s1i n LEU 69 N -0.23 -4.54 -4.79 6.55 -0.00 -1.26 -4.83 117.00 107.90 1s1i n LEU 69 Ca 0.00 0.90 -0.36 0.00 -0.00 0.00 0.00 56.01 56.56 1s1i n LEU 69 Cb 0.00 -1.59 -0.05 0.00 -0.00 0.00 0.00 43.42 41.77 1s1i n LEU 69 CO 0.00 -2.62 0.69 0.00 -0.00 0.00 0.00 177.39 175.45 1s1i s ARG 70 N -0.18 4.28 -0.43 1.47 1.70 -1.26 -4.74 118.95 119.79 1s1i s ARG 70 Ca -0.01 1.35 -0.05 0.00 -0.47 0.00 0.00 55.73 56.55 1s1i s ARG 70 Cb 0.00 -2.50 0.11 0.00 -0.57 0.00 0.00 34.95 32.00 1s1i s ARG 70 CO 0.02 -0.00 0.26 -0.51 -1.08 0.00 0.00 175.30 173.98 1s1i s LEU 71 N -2.65 5.41 0.00 -1.89 2.01 -1.24 -2.66 118.68 117.66 1s1i s LEU 71 Ca 0.57 -2.01 -0.22 0.00 0.01 0.00 0.00 54.13 52.48 1s1i s LEU 71 Cb -0.17 -1.89 -0.05 0.00 0.01 0.00 0.00 46.19 44.08 1s1i s LEU 71 CO 0.22 -0.59 0.64 -1.83 1.01 0.00 0.00 176.35 175.80 1s1i s GLU 72 N 1.19 4.37 -0.35 1.70 -1.05 -0.93 -4.34 118.70 119.28 1s1i s GLU 72 Ca 0.08 0.82 -0.29 0.00 -0.15 0.00 0.00 54.97 55.42 1s1i s GLU 72 Cb -0.24 -3.35 0.01 0.00 -0.44 0.00 0.00 34.13 30.11 1s1i s GLU 72 CO -0.03 0.33 1.26 0.00 0.95 0.00 0.00 175.26 177.77 1s1i s VAL 74 N 4.47 3.83 0.00 0.00 0.11 0.19 -0.28 120.40 128.72 1s1i s VAL 74 Ca 0.54 1.03 0.00 0.00 -2.93 0.00 0.00 61.98 60.62 1s1i s VAL 74 Cb -0.14 -3.67 0.00 0.00 -1.53 0.00 0.00 36.38 31.05 1s1i s VAL 74 CO 0.25 -0.08 0.00 1.17 -3.33 0.00 0.00 175.10 173.11 1s1i n LYS 75 N 6.77 0.00 0.14 1.54 3.00 -1.26 -4.51 118.16 123.84 1s1i n LYS 75 Ca 0.16 0.00 0.02 0.00 -0.00 0.00 0.00 58.31 58.48 1s1i n LYS 75 Cb 0.44 0.00 0.35 0.00 0.00 0.00 0.00 35.03 35.81 1s1i n LYS 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1s1i n LYS 77 N -4.16 -0.94 -5.04 0.00 4.01 0.61 -4.99 118.16 107.65 1s1i n LYS 77 Ca -0.01 0.92 -0.28 0.00 -0.51 0.00 0.00 58.31 58.42 1s1i n LYS 77 Cb 0.36 -5.01 -0.16 0.00 -0.51 0.00 0.00 35.03 29.71 1s1i n LYS 77 CO 0.00 0.00 0.00 -0.08 -1.11 0.00 0.00 177.40 176.21 1s1i s THR 78 N -2.52 1.71 0.35 -0.18 -1.32 -1.26 -4.80 115.64 107.62 1s1i s THR 78 Ca 0.00 -0.89 -0.04 0.00 -1.21 0.00 0.00 61.69 59.56 1s1i s THR 78 Cb 0.00 -1.45 0.01 0.00 -1.51 0.00 0.00 72.50 69.55 1s1i s THR 78 CO 0.00 0.48 0.52 -0.13 -2.21 0.00 0.00 174.62 173.28 1s1i s ARG 79 N -0.16 1.98 0.34 7.08 1.81 -1.26 -4.15 118.95 124.58 1s1i s ARG 79 Ca -0.01 -1.74 0.05 0.00 -1.72 0.00 0.00 55.73 52.31 1s1i s ARG 79 Cb -0.12 0.47 -0.07 0.00 -0.45 0.00 0.00 34.95 34.79 1s1i s ARG 79 CO 0.02 -0.84 0.04 0.00 -0.68 0.00 0.00 175.30 173.84 1s1i s ALA 80 N -2.91 2.55 0.33 2.13 0.00 -1.26 -4.95 121.76 117.65 1s1i s ALA 80 Ca 0.29 -2.11 -0.03 0.00 0.00 0.00 0.00 51.96 50.11 1s1i s ALA 80 Cb -0.01 0.51 -0.04 0.00 0.00 0.00 0.00 23.12 23.58 1s1i s ALA 80 CO 0.20 -0.25 0.59 1.14 0.00 0.00 0.00 175.76 177.43 1s1i s GLN 81 N -3.84 3.57 0.29 0.00 0.00 -1.26 -3.64 119.66 114.79 1s1i s GLN 81 Ca 0.36 -0.07 0.00 0.00 -0.00 0.00 0.00 55.36 55.65 1s1i s GLN 81 Cb 0.09 -2.61 0.00 0.00 0.00 0.00 0.00 33.01 30.49 1s1i s GLN 81 CO 0.16 0.13 0.01 1.47 0.00 0.00 0.00 175.29 177.07 1s1i n LEU 82 N -1.39 0.00 -4.74 2.60 -0.00 -1.26 -5.04 117.00 107.16 1s1i n LEU 82 Ca -0.02 -1.78 -0.33 0.00 -0.00 0.00 0.00 56.01 53.88 1s1i n LEU 82 Cb 0.55 0.19 0.08 0.00 -0.00 0.00 0.00 43.42 44.23 1s1i n LEU 82 CO 0.49 -0.26 0.75 0.42 -0.00 0.00 0.00 177.39 178.78 1s1i s THR 83 N -2.00 2.83 -0.05 1.47 -4.23 -1.26 -5.01 115.64 107.40 1s1i s THR 83 Ca 0.01 0.36 0.01 0.00 -1.18 0.00 0.00 61.69 60.89 1s1i s THR 83 Cb -0.00 -2.84 -0.03 0.00 1.34 0.00 0.00 72.50 70.97 1s1i s THR 83 CO 0.01 -0.26 -0.06 -0.76 -0.54 0.00 0.00 174.62 173.01 1s1i s LEU 84 N -5.29 3.24 0.19 4.79 1.43 -1.26 -4.97 118.68 116.81 1s1i s LEU 84 Ca 0.68 -0.03 0.08 0.00 -1.03 0.00 0.00 54.13 53.84 1s1i s LEU 84 Cb -0.23 -1.76 -0.04 0.00 0.03 0.00 0.00 46.19 44.19 1s1i s LEU 84 CO 0.46 0.34 -0.03 -1.59 0.23 0.00 0.00 176.35 175.76 1s1i s LYS 85 N -1.01 2.27 -0.62 1.70 -2.85 -1.26 -4.68 119.74 113.29 1s1i s LYS 85 Ca 0.14 -1.22 -0.23 0.00 -1.00 0.00 0.00 55.97 53.66 1s1i s LYS 85 Cb -0.11 -2.26 0.06 0.00 -2.06 0.00 0.00 37.83 33.46 1s1i s LYS 85 CO 0.04 0.43 0.97 1.03 0.10 0.00 0.00 175.35 177.91 1s1i s ARG 86 N -3.04 3.20 -0.13 1.78 1.81 -1.26 0.04 118.95 121.35 1s1i s ARG 86 Ca 0.27 -0.57 -0.07 0.00 -1.72 0.00 0.00 55.73 53.65 1s1i s ARG 86 Cb -0.09 -4.15 -0.04 0.00 -0.45 0.00 0.00 34.95 30.22 1s1i s ARG 86 CO 0.18 -1.69 0.13 0.00 -0.68 0.00 0.00 175.30 173.24 1s1i h LYS 88 N 5.16 0.73 -3.02 0.00 5.09 -1.94 -3.39 116.57 119.20 1s1i h LYS 88 Ca -0.53 -0.18 -0.11 0.00 0.09 0.00 0.00 60.65 59.91 1s1i h LYS 88 Cb 1.22 -0.09 -0.20 0.00 0.10 0.00 0.00 32.23 33.26 1s1i h LYS 88 CO 0.60 0.73 -0.25 -1.58 -2.09 0.00 0.00 179.45 176.86 1s1i s HIS 89 N -5.26 -0.19 -0.05 0.07 5.04 -1.26 -4.96 115.29 108.67 1s1i s HIS 89 Ca -0.13 0.26 0.05 0.00 -1.54 0.00 0.00 55.06 53.70 1s1i s HIS 89 Cb 0.11 0.11 -0.01 0.00 0.04 0.00 0.00 32.58 32.83 1s1i s HIS 89 CO 0.78 -0.42 -0.21 0.12 -2.34 0.00 0.00 174.74 172.68 1s1i s PHE 90 N -1.50 2.05 0.00 3.88 5.36 -1.26 -4.52 117.98 121.98 1s1i s PHE 90 Ca -0.12 -0.62 0.00 0.00 -0.96 0.00 0.00 56.93 55.23 1s1i s PHE 90 Cb -0.04 -1.36 0.00 0.00 -0.34 0.00 0.00 43.02 41.27 1s1i s PHE 90 CO 0.03 -0.20 0.00 -0.85 -1.46 0.00 0.00 175.22 172.74