#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8i n VAL 3 N 0.00-11.32 0.27 5.15 0.31 -1.26 -4.94 118.33 106.53 3i8i n VAL 3 Ca 0.00 1.33 -0.16 0.00 -0.01 0.00 0.00 64.34 65.50 3i8i n VAL 3 Cb 0.00 -7.01 -0.08 0.00 -0.91 0.00 0.00 33.84 25.84 3i8i n VAL 3 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 3i8i h LYS 4 N 2.53 -0.64 -3.63 5.55 1.79 -2.05 -3.49 116.57 116.63 3i8i h LYS 4 Ca -0.01 0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.50 3i8i h LYS 4 Cb 0.54 0.15 0.00 0.00 -1.58 0.00 0.00 32.23 31.33 3i8i h LYS 4 CO 0.15 -0.43 -0.53 -1.33 -1.08 0.00 0.00 179.45 176.23 3i8i n MET 5 N -5.39 -2.89 -0.70 3.15 2.81 -1.26 -4.82 117.12 108.02 3i8i n MET 5 Ca -0.11 2.10 -0.01 0.00 -1.81 0.00 0.00 57.70 57.86 3i8i n MET 5 Cb 0.29 -2.55 0.24 0.00 -0.71 0.00 0.00 33.22 30.49 3i8i n MET 5 CO 0.00 0.00 0.00 -2.39 1.51 0.00 0.00 175.97 175.09 3i8i n HIS 6 N 0.37 1.67 -3.73 2.03 1.44 -1.26 -4.92 115.22 110.82 3i8i n HIS 6 Ca 0.00 -0.77 -0.12 0.00 -2.01 0.00 0.00 57.72 54.82 3i8i n HIS 6 Cb 0.00 -0.49 -0.11 0.00 0.12 0.00 0.00 29.99 29.51 3i8i n HIS 6 CO 0.00 0.00 0.00 0.14 -2.81 0.00 0.00 176.34 173.67 3i8i s VAL 7 N -2.27 -0.01 0.55 0.61 -7.23 -1.26 -4.71 120.40 106.09 3i8i s VAL 7 Ca 0.39 0.04 0.08 0.00 -1.81 0.00 0.00 61.98 60.68 3i8i s VAL 7 Cb 0.31 -0.54 0.06 0.00 0.56 0.00 0.00 36.38 36.76 3i8i s VAL 7 CO 0.10 0.02 0.60 -0.54 -0.31 0.00 0.00 175.10 174.97 3i8i s LYS 8 N 0.64 2.30 0.04 4.82 1.02 -1.26 -4.96 119.74 122.35 3i8i s LYS 8 Ca -0.04 -1.80 -0.32 0.00 0.02 0.00 0.00 55.97 53.83 3i8i s LYS 8 Cb -0.05 -2.39 -0.18 0.00 -0.52 0.00 0.00 37.83 34.69 3i8i s LYS 8 CO -0.04 -0.71 1.42 0.87 -0.92 0.00 0.00 175.35 175.96 3i8i h LYS 9 N 0.48 -0.99 -0.59 1.68 1.57 -1.95 -3.17 116.57 113.60 3i8i h LYS 9 Ca -0.34 0.07 0.10 0.00 -1.87 0.00 0.00 60.65 58.61 3i8i h LYS 9 Cb 1.29 0.22 -0.11 0.00 0.08 0.00 0.00 32.23 33.72 3i8i h LYS 9 CO 0.49 -0.64 -0.35 0.78 -0.57 0.00 0.00 179.45 179.16 3i8i h GLY 10 N -1.14 -0.18 -0.42 3.86 0.00 -1.98 -3.33 103.07 99.87 3i8i h GLY 10 Ca -0.10 0.46 -0.06 0.00 0.00 0.00 0.00 47.33 47.63 3i8i h GLY 10 CO 0.17 -0.20 -0.06 1.22 0.00 0.00 0.00 176.54 177.67 3i8i n ASP 11 N -5.43 -0.17 -4.25 0.19 9.92 -1.20 -4.47 116.55 111.14 3i8i n ASP 11 Ca 0.04 0.09 -0.34 0.00 -0.53 0.00 0.00 54.79 54.04 3i8i n ASP 11 Cb 0.35 -0.08 -0.15 0.00 -0.64 0.00 0.00 41.12 40.61 3i8i n ASP 11 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 3i8i s THR 12 N -0.11 2.98 0.31 -3.53 2.01 -1.26 -1.58 115.64 114.47 3i8i s THR 12 Ca 0.06 -0.67 0.08 0.00 0.31 0.00 0.00 61.69 61.47 3i8i s THR 12 Cb -0.07 -2.36 -0.06 0.00 0.01 0.00 0.00 72.50 70.02 3i8i s THR 12 CO 0.05 0.43 -0.07 0.68 -0.69 0.00 0.00 174.62 175.02 3i8i s VAL 13 N 1.41 1.93 -0.09 3.82 -7.23 0.11 -2.59 120.40 117.76 3i8i s VAL 13 Ca 0.05 -2.16 0.01 0.00 -1.81 0.00 0.00 61.98 58.07 3i8i s VAL 13 Cb -0.14 -2.56 -0.02 0.00 0.56 0.00 0.00 36.38 34.21 3i8i s VAL 13 CO -0.06 -0.24 -0.12 -0.22 -0.31 0.00 0.00 175.10 174.16 3i8i s LEU 14 N -3.53 2.86 -0.42 1.32 0.20 -0.34 0.20 118.68 118.96 3i8i s LEU 14 Ca 0.31 -0.20 -0.28 0.00 0.69 0.00 0.00 54.13 54.65 3i8i s LEU 14 Cb 0.03 -1.62 0.02 0.00 -0.43 0.00 0.00 46.19 44.20 3i8i s LEU 14 CO 0.14 0.27 1.08 -0.69 -0.29 0.00 0.00 176.35 176.86 3i8i s VAL 15 N -0.28 4.36 -0.88 1.68 1.01 0.30 -1.58 120.40 125.00 3i8i s VAL 15 Ca 0.03 1.31 0.26 0.00 0.00 0.00 0.00 61.98 63.57 3i8i s VAL 15 Cb -0.13 -4.51 0.11 0.00 0.00 0.00 0.00 36.38 31.86 3i8i s VAL 15 CO 0.03 -0.80 1.57 0.00 0.00 0.00 0.00 175.10 175.90 3i8i n ALA 16 N 7.40 2.92 -2.89 5.51 0.00 0.04 -0.17 120.51 133.31 3i8i n ALA 16 Ca 0.11 -0.22 -0.11 0.00 0.00 0.00 0.00 53.44 53.22 3i8i n ALA 16 Cb 0.48 -1.27 -0.07 0.00 0.00 0.00 0.00 19.45 18.59 3i8i n ALA 16 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3i8i s SER 17 N -3.50 -0.06 0.00 0.00 1.04 -1.25 -4.82 113.70 105.11 3i8i s SER 17 Ca 0.11 -0.33 0.00 0.00 0.48 0.00 0.00 55.95 56.21 3i8i s SER 17 Cb 0.16 0.36 0.00 0.00 0.10 0.00 0.00 66.02 66.64 3i8i s SER 17 CO 0.65 -0.66 0.00 0.61 0.98 0.00 0.00 173.24 174.82 3i8i n GLY 18 N 0.37 -1.22 3.58 7.32 0.00 -1.26 -4.14 105.19 109.84 3i8i n GLY 18 Ca -0.18 -1.60 -0.24 0.00 0.00 0.00 0.00 46.02 44.00 3i8i n GLY 18 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i8i s LYS 19 N -2.38 2.10 0.00 1.61 0.00 -1.26 0.18 119.74 119.99 3i8i s LYS 19 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 55.97 55.11 3i8i s LYS 19 Cb 0.00 -5.14 0.00 0.00 0.00 0.00 0.00 37.83 32.69 3i8i s LYS 19 CO 0.00 -4.40 0.00 0.66 0.00 0.00 0.00 175.35 171.61 3i8i n TYR 20 N 16.00 0.00 -1.64 1.78 0.53 -1.26 -4.92 117.16 127.65 3i8i n TYR 20 Ca 0.44 0.00 -0.45 0.00 -1.02 0.00 0.00 57.90 56.86 3i8i n TYR 20 Cb 0.47 0.00 -0.03 0.00 -1.03 0.00 0.00 39.34 38.75 3i8i n TYR 20 CO 0.00 0.00 0.00 1.17 -1.02 0.00 0.00 176.86 177.01 3i8i n LYS 21 N 0.00 1.75 0.00 -0.72 4.81 0.47 -0.97 118.16 123.51 3i8i n LYS 21 Ca 0.00 0.62 0.00 0.00 -0.87 0.00 0.00 58.31 58.06 3i8i n LYS 21 Cb 0.00 -2.20 0.00 0.00 0.02 0.00 0.00 35.03 32.85 3i8i n LYS 21 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i8i n GLY 22 N 1.88 3.10 3.59 3.14 0.00 0.76 -4.98 105.19 112.68 3i8i n GLY 22 Ca 0.11 -0.85 -0.41 0.00 0.00 0.00 0.00 46.02 44.88 3i8i n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i n ARG 23 N 0.00 1.20 -5.05 1.61 5.12 -0.14 -4.64 116.66 114.76 3i8i n ARG 23 Ca 0.00 0.43 -0.29 0.00 -1.93 0.00 0.00 57.85 56.07 3i8i n ARG 23 Cb 0.00 -1.98 -0.16 0.00 -1.16 0.00 0.00 32.46 29.16 3i8i n ARG 23 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 3i8i s VAL 24 N -1.32 1.74 0.36 1.55 1.01 -1.26 -0.54 120.40 121.93 3i8i s VAL 24 Ca 0.64 -0.89 -0.09 0.00 0.00 0.00 0.00 61.98 61.64 3i8i s VAL 24 Cb -0.55 -1.48 0.02 0.00 0.00 0.00 0.00 36.38 34.38 3i8i s VAL 24 CO 0.56 0.49 0.61 -0.83 0.00 0.00 0.00 175.10 175.94 3i8i s GLY 25 N -0.10 0.94 -0.30 4.51 0.00 0.13 -4.95 107.32 107.55 3i8i s GLY 25 Ca -0.03 -1.14 -0.09 0.00 0.00 0.00 0.00 44.72 43.46 3i8i s GLY 25 CO 0.03 -0.67 0.15 1.25 0.00 0.00 0.00 173.10 173.85 3i8i s LYS 26 N -2.81 3.47 0.16 2.90 2.47 -1.26 0.07 119.74 124.74 3i8i s LYS 26 Ca 0.23 -0.63 -0.32 0.00 -1.56 0.00 0.00 55.97 53.70 3i8i s LYS 26 Cb -0.03 -3.54 -0.10 0.00 -1.46 0.00 0.00 37.83 32.70 3i8i s LYS 26 CO 0.16 -0.35 1.65 0.14 0.16 0.00 0.00 175.35 177.11 3i8i s VAL 27 N 1.64 2.48 -1.33 4.02 -7.23 -0.61 -4.63 120.40 114.73 3i8i s VAL 27 Ca 0.05 0.28 0.19 0.00 -1.81 0.00 0.00 61.98 60.69 3i8i s VAL 27 Cb -0.17 -3.18 -0.10 0.00 0.56 0.00 0.00 36.38 33.49 3i8i s VAL 27 CO 0.06 0.02 0.88 2.29 -0.31 0.00 0.00 175.10 178.04 3i8i n LYS 28 N 4.33 1.19 -3.63 4.82 2.85 -0.33 -4.43 118.16 122.96 3i8i n LYS 28 Ca 0.15 -0.46 -0.07 0.00 -1.05 0.00 0.00 58.31 56.87 3i8i n LYS 28 Cb 0.38 -1.37 -0.07 0.00 -0.65 0.00 0.00 35.03 33.32 3i8i n LYS 28 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 3i8i s GLU 29 N -2.46 0.38 0.16 -1.58 2.12 -1.22 -5.01 118.70 111.09 3i8i s GLU 29 Ca 0.12 0.38 0.08 0.00 0.36 0.00 0.00 54.97 55.91 3i8i s GLU 29 Cb 0.15 0.18 -0.04 0.00 0.26 0.00 0.00 34.13 34.68 3i8i s GLU 29 CO 0.62 -0.06 -0.09 0.08 -0.54 0.00 0.00 175.26 175.27 3i8i s VAL 30 N -0.03 3.26 -0.41 3.70 1.01 -1.26 -1.31 120.40 125.36 3i8i s VAL 30 Ca 0.04 -1.55 0.07 0.00 0.00 0.00 0.00 61.98 60.53 3i8i s VAL 30 Cb -0.04 -2.60 0.23 0.00 0.00 0.00 0.00 36.38 33.97 3i8i s VAL 30 CO -0.08 -0.06 0.48 0.18 0.00 0.00 0.00 175.10 175.63 3i8i n LEU 31 N 0.18 0.20 -0.32 3.92 4.77 -0.46 -4.98 117.00 120.31 3i8i n LEU 31 Ca -0.11 -4.65 0.09 0.00 -0.03 0.00 0.00 56.01 51.31 3i8i n LEU 31 Cb 0.55 0.54 0.21 0.00 -2.33 0.00 0.00 43.42 42.38 3i8i n LEU 31 CO 0.35 2.01 0.77 1.55 -1.33 0.00 0.00 177.39 180.74 3i8i h PRO 32 N 4.45 0.03 -0.42 3.23 0.13 -1.95 0.88 132.00 138.36 3i8i h PRO 32 Ca 0.13 -0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.33 3i8i h PRO 32 Cb 0.88 -0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.91 3i8i h PRO 32 CO 0.46 0.02 -0.41 1.57 -0.23 0.00 0.00 178.00 179.41 3i8i h LYS 33 N 0.03 -0.29 0.00 0.86 2.10 -1.95 0.10 116.57 117.42 3i8i h LYS 33 Ca 0.51 0.02 -0.01 0.00 -2.00 0.00 0.00 60.65 59.17 3i8i h LYS 33 Cb 0.95 0.07 -0.00 0.00 -0.90 0.00 0.00 32.23 32.34 3i8i h LYS 33 CO -0.87 -0.19 -0.06 0.87 -2.00 0.00 0.00 179.45 177.19 3i8i h LYS 34 N -0.30 0.00 -5.62 0.07 1.79 -1.52 -3.47 116.57 107.52 3i8i h LYS 34 Ca 0.15 0.00 -0.32 0.00 -2.18 0.00 0.00 60.65 58.30 3i8i h LYS 34 Cb 0.57 0.00 0.17 0.00 -1.58 0.00 0.00 32.23 31.40 3i8i h LYS 34 CO -0.58 0.06 -0.77 0.98 -1.08 0.00 0.00 179.45 178.06 3i8i n TYR 35 N -3.13 -2.20 -3.73 -1.35 4.19 0.29 -4.91 117.16 106.32 3i8i n TYR 35 Ca 0.03 0.93 -0.14 0.00 3.31 0.00 0.00 57.90 62.03 3i8i n TYR 35 Cb 0.50 -5.00 -0.09 0.00 0.49 0.00 0.00 39.34 35.25 3i8i n TYR 35 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 3i8i s ALA 36 N -3.36 -0.93 0.23 2.98 0.00 -1.13 -1.02 121.76 118.53 3i8i s ALA 36 Ca 0.04 0.67 0.11 0.00 0.00 0.00 0.00 51.96 52.78 3i8i s ALA 36 Cb -0.00 -0.17 -0.05 0.00 0.00 0.00 0.00 23.12 22.90 3i8i s ALA 36 CO 0.73 -0.24 -0.20 0.14 0.00 0.00 0.00 175.76 176.18 3i8i s VAL 37 N -0.80 2.27 -0.12 0.00 -7.23 0.99 -1.35 120.40 114.15 3i8i s VAL 37 Ca -0.09 -2.22 0.00 0.00 -1.81 0.00 0.00 61.98 57.87 3i8i s VAL 37 Cb -0.04 -2.16 -0.01 0.00 0.56 0.00 0.00 36.38 34.73 3i8i s VAL 37 CO 0.03 -0.33 -0.14 0.27 -0.31 0.00 0.00 175.10 174.62 3i8i s ILE 38 N -2.27 2.95 0.00 -0.62 -4.36 -0.43 0.22 121.20 116.69 3i8i s ILE 38 Ca 0.25 -0.70 0.00 0.00 -0.26 0.00 0.00 60.65 59.93 3i8i s ILE 38 Cb -0.05 -2.23 0.00 0.00 1.25 0.00 0.00 42.46 41.43 3i8i s ILE 38 CO 0.11 0.53 0.00 0.52 0.24 0.00 0.00 174.94 176.35 3i8i n VAL 39 N 3.45 0.00 -0.19 8.37 0.31 -1.26 -1.18 118.33 127.83 3i8i n VAL 39 Ca -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.15 3i8i n VAL 39 Cb 0.53 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.46 3i8i n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3i8i n GLU 40 N 0.00 -0.20 0.00 5.55 -0.58 -1.26 -4.72 120.64 119.43 3i8i n GLU 40 Ca 0.00 -0.36 0.00 0.00 -0.42 0.00 0.00 57.16 56.38 3i8i n GLU 40 Cb 0.00 -0.85 0.00 0.00 -0.57 0.00 0.00 31.44 30.02 3i8i n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3i8i n GLY 41 N 0.07 -1.52 3.31 0.62 0.00 -1.26 -4.82 105.19 101.60 3i8i n GLY 41 Ca 0.00 -0.03 -0.39 0.00 0.00 0.00 0.00 46.02 45.60 3i8i n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i8i n VAL 42 N 0.00 0.64 0.00 1.61 0.31 -1.26 -4.88 118.33 114.75 3i8i n VAL 42 Ca 0.00 -0.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.83 3i8i n VAL 42 Cb 0.00 -0.19 0.00 0.00 -0.91 0.00 0.00 33.84 32.74 3i8i n VAL 42 CO 0.00 0.00 0.00 -0.46 -1.32 0.00 0.00 176.83 175.05 3i8i n ASN 43 N 1.93 0.00 -3.56 4.52 6.94 -1.26 -2.58 115.26 121.25 3i8i n ASN 43 Ca 0.09 0.00 -0.08 0.00 -0.02 0.00 0.00 54.58 54.57 3i8i n ASN 43 Cb 0.47 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 37.86 3i8i n ASN 43 CO 0.00 0.00 0.00 -0.51 -1.03 0.00 0.00 177.26 175.72 3i8i s ILE 44 N -2.00 0.00 -0.89 1.53 1.10 -0.69 -4.80 121.20 115.45 3i8i s ILE 44 Ca 0.00 0.00 -0.16 0.00 -0.51 0.00 0.00 60.65 59.98 3i8i s ILE 44 Cb 0.00 -1.00 -0.25 0.00 0.15 0.00 0.00 42.46 41.36 3i8i s ILE 44 CO 0.00 0.00 2.23 0.52 -2.11 0.00 0.00 174.94 175.58 3i8i n VAL 45 N 0.23 0.00 -2.78 4.00 0.31 -1.26 -4.52 118.33 114.31 3i8i n VAL 45 Ca -0.07 -0.49 -0.43 0.00 -0.01 0.00 0.00 64.34 63.35 3i8i n VAL 45 Cb 0.59 -0.88 -0.03 0.00 -0.91 0.00 0.00 33.84 32.61 3i8i n VAL 45 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 3i8i s LYS 46 N 7.79 3.23 -0.86 5.55 1.02 -0.55 -4.88 119.74 131.05 3i8i s LYS 46 Ca 1.11 -0.86 -0.23 0.00 0.02 0.00 0.00 55.97 56.02 3i8i s LYS 46 Cb -0.51 -4.40 -0.21 0.00 -0.52 0.00 0.00 37.83 32.19 3i8i s LYS 46 CO 0.34 -1.91 2.43 1.63 -0.92 0.00 0.00 175.35 176.92 3i8i n LYS 47 N 8.00 0.32 0.00 1.68 5.02 -1.26 -1.30 118.16 130.61 3i8i n LYS 47 Ca 0.04 -0.16 0.00 0.00 -2.02 0.00 0.00 58.31 56.17 3i8i n LYS 47 Cb 0.47 -2.17 0.00 0.00 -0.02 0.00 0.00 35.03 33.32 3i8i n LYS 47 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3i8i n ALA 48 N 11.71 1.49 0.00 7.82 0.00 0.58 -4.75 120.51 137.36 3i8i n ALA 48 Ca 0.57 0.00 0.00 0.00 0.00 0.00 0.00 53.44 54.01 3i8i n ALA 48 Cb 0.24 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 18.70 3i8i n ALA 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3i8i n VAL 49 N -0.57 0.00 0.00 0.00 0.31 -1.16 -4.47 118.33 112.44 3i8i n VAL 49 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i8i n VAL 49 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3i8i n VAL 49 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3i8i n ARG 50 N 0.00 0.00 0.00 5.55 5.12 -1.26 -4.57 116.66 121.50 3i8i n ARG 50 Ca 0.00 0.00 0.01 0.00 -1.93 0.00 0.00 57.85 55.93 3i8i n ARG 50 Cb 0.00 0.00 0.03 0.00 -1.16 0.00 0.00 32.46 31.33 3i8i n ARG 50 CO 0.00 0.00 0.00 1.55 -1.93 0.00 0.00 177.63 177.25 3i8i n VAL 51 N 0.00 1.52 -0.08 1.55 3.14 -1.26 -3.01 118.33 120.19 3i8i n VAL 51 Ca 0.00 0.38 -0.12 0.00 -2.96 0.00 0.00 64.34 61.64 3i8i n VAL 51 Cb 0.00 -1.36 -0.04 0.00 -1.06 0.00 0.00 33.84 31.38 3i8i n VAL 51 CO 0.00 0.00 0.00 -1.54 -6.46 0.00 0.00 176.83 168.83 3i8i n SER 52 N -1.40 1.72 -4.24 6.55 3.41 -1.26 -1.87 113.62 116.53 3i8i n SER 52 Ca 0.00 0.29 -0.39 0.00 -0.26 0.00 0.00 58.87 58.52 3i8i n SER 52 Cb 0.01 -0.66 0.02 0.00 -0.26 0.00 0.00 64.21 63.32 3i8i n SER 52 CO 0.00 0.00 0.00 -2.65 -0.16 0.00 0.00 175.04 172.23 3i8i n PRO 53 N -4.19 0.03 -0.79 4.33 -0.02 -1.16 -4.27 135.00 128.93 3i8i n PRO 53 Ca -0.20 0.01 -0.31 0.00 -2.02 0.00 0.00 63.50 60.98 3i8i n PRO 53 Cb 0.53 -1.06 -0.04 0.00 -0.02 0.00 0.00 33.50 32.91 3i8i n PRO 53 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3i8i n LYS 54 N 1.48 0.00 -0.60 -0.52 4.76 -1.26 -3.08 118.16 118.95 3i8i n LYS 54 Ca 0.07 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.51 3i8i n LYS 54 Cb 0.48 -0.70 0.00 0.00 -1.84 0.00 0.00 35.03 32.97 3i8i n LYS 54 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 3i8i n TYR 55 N 1.56 0.00 -0.09 2.13 0.53 -1.26 -5.10 117.16 114.93 3i8i n TYR 55 Ca 0.13 0.00 -0.03 0.00 -1.02 0.00 0.00 57.90 56.98 3i8i n TYR 55 Cb -0.01 -0.60 0.03 0.00 -1.03 0.00 0.00 39.34 37.73 3i8i n TYR 55 CO 0.00 0.00 0.00 -0.35 -1.02 0.00 0.00 176.86 175.49 3i8i n PRO 56 N -0.39 -2.19 0.00 -0.72 -0.04 -1.18 -4.72 135.00 125.77 3i8i n PRO 56 Ca 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 3i8i n PRO 56 Cb 0.19 -0.20 0.00 0.00 -0.04 0.00 0.00 33.50 33.45 3i8i n PRO 56 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3i8i n GLN 57 N -2.35 0.00 -1.88 0.54 -0.00 -0.78 -4.90 117.38 108.02 3i8i n GLN 57 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.02 3i8i n GLN 57 Cb 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.30 3i8i n GLN 57 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3i8i n GLY 58 N 0.00 -5.16 0.00 2.61 0.00 -1.26 -4.55 105.19 96.83 3i8i n GLY 58 Ca 0.00 -0.25 0.10 0.00 0.00 0.00 0.00 46.02 45.86 3i8i n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i8i n GLY 59 N 1.58 -0.88 2.98 -0.02 0.00 -1.26 -4.59 105.19 103.01 3i8i n GLY 59 Ca 0.00 -0.53 -0.09 0.00 0.00 0.00 0.00 46.02 45.40 3i8i n GLY 59 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3i8i s PHE 60 N -3.04 0.26 0.30 1.61 0.08 -1.26 -0.31 117.98 115.62 3i8i s PHE 60 Ca 0.03 -0.53 0.08 0.00 0.12 0.00 0.00 56.93 56.63 3i8i s PHE 60 Cb 0.14 -0.19 -0.06 0.00 -0.57 0.00 0.00 43.02 42.34 3i8i s PHE 60 CO 0.82 -0.20 -0.09 0.42 -0.10 0.00 0.00 175.22 176.07 3i8i s ILE 61 N -1.50 1.99 0.00 0.64 1.09 -0.42 -4.63 121.20 118.36 3i8i s ILE 61 Ca -0.16 -2.20 0.00 0.00 -1.10 0.00 0.00 60.65 57.20 3i8i s ILE 61 Cb -0.10 -2.49 0.00 0.00 -1.06 0.00 0.00 42.46 38.82 3i8i s ILE 61 CO -0.01 -0.29 0.00 -0.62 -0.10 0.00 0.00 174.94 173.92 3i8i n GLU 62 N -0.66 0.00 -1.96 2.79 1.02 -1.26 -1.49 120.64 119.08 3i8i n GLU 62 Ca -0.05 0.15 0.00 0.00 -0.02 0.00 0.00 57.16 57.23 3i8i n GLU 62 Cb 0.63 -0.60 0.00 0.00 -0.02 0.00 0.00 31.44 31.45 3i8i n GLU 62 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3i8i n LYS 63 N -1.14 -4.72 -3.12 3.49 3.00 -1.26 -3.14 118.16 111.26 3i8i n LYS 63 Ca 0.00 3.36 -0.40 0.00 -0.00 0.00 0.00 58.31 61.27 3i8i n LYS 63 Cb 0.00 -3.74 -0.06 0.00 0.00 0.00 0.00 35.03 31.23 3i8i n LYS 63 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 3i8i s GLU 64 N -1.04 4.18 0.12 1.64 2.02 -1.26 -1.70 118.70 122.66 3i8i s GLU 64 Ca 0.00 0.58 -0.16 0.00 0.02 0.00 0.00 54.97 55.42 3i8i s GLU 64 Cb 0.00 -3.60 -0.07 0.00 0.10 0.00 0.00 34.13 30.56 3i8i s GLU 64 CO 0.00 -0.29 0.55 0.00 0.02 0.00 0.00 175.26 175.54 3i8i s ALA 65 N 2.08 3.59 0.65 5.21 0.00 -1.06 -4.81 121.76 127.41 3i8i s ALA 65 Ca 0.28 -0.09 -0.17 0.00 0.00 0.00 0.00 51.96 51.97 3i8i s ALA 65 Cb -0.16 -2.54 -0.04 0.00 0.00 0.00 0.00 23.12 20.38 3i8i s ALA 65 CO 0.10 0.44 0.85 -2.30 0.00 0.00 0.00 175.76 174.85 3i8i n PRO 66 N 1.10 0.66 -4.76 0.00 -0.02 -1.26 -4.46 135.00 126.26 3i8i n PRO 66 Ca -0.07 0.27 -0.26 0.00 -2.02 0.00 0.00 63.50 61.42 3i8i n PRO 66 Cb 0.52 -2.08 -0.15 0.00 -0.02 0.00 0.00 33.50 31.77 3i8i n PRO 66 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3i8i s LEU 67 N -1.74 2.12 0.07 2.45 1.02 0.13 -4.87 118.68 117.86 3i8i s LEU 67 Ca 0.73 -0.47 -0.34 0.00 0.02 0.00 0.00 54.13 54.08 3i8i s LEU 67 Cb -0.39 -0.99 -0.13 0.00 0.02 0.00 0.00 46.19 44.69 3i8i s LEU 67 CO 0.50 0.19 1.68 1.57 0.02 0.00 0.00 176.35 180.31 3i8i n HIS 68 N 2.11 2.27 0.05 0.29 -0.00 -1.26 -0.01 115.22 118.67 3i8i n HIS 68 Ca -0.16 0.18 0.22 0.00 -0.00 0.00 0.00 57.72 57.95 3i8i n HIS 68 Cb 0.53 -2.58 0.69 0.00 -0.00 0.00 0.00 29.99 28.63 3i8i n HIS 68 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3i8i h ALA 69 N 7.07 2.24 0.00 1.57 0.00 -1.39 0.49 119.26 129.24 3i8i h ALA 69 Ca -0.46 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.40 3i8i h ALA 69 Cb 1.26 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 3i8i h ALA 69 CO 0.91 -0.85 -0.12 1.03 0.00 0.00 0.00 179.25 180.22 3i8i h SER 70 N 0.00 0.00 0.13 0.00 0.87 -1.86 -2.80 113.55 109.90 3i8i h SER 70 Ca 0.24 0.00 -0.09 0.00 -1.23 0.00 0.00 61.79 60.71 3i8i h SER 70 Cb 1.41 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.36 3i8i h SER 70 CO -0.00 0.12 -0.30 0.11 -0.53 0.00 0.00 176.83 176.22 3i8i h LYS 71 N 0.00 0.27 -6.39 2.24 1.79 -0.34 -3.45 116.57 110.68 3i8i h LYS 71 Ca -0.00 -0.10 -0.49 0.00 -2.18 0.00 0.00 60.65 57.88 3i8i h LYS 71 Cb 0.47 -0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 31.10 3i8i h LYS 71 CO 0.02 0.55 -0.26 0.14 -1.08 0.00 0.00 179.45 178.82 3i8i s VAL 72 N -4.36 5.14 -0.03 0.50 -7.23 -1.06 -0.78 120.40 112.58 3i8i s VAL 72 Ca -0.05 -0.46 0.01 0.00 -1.81 0.00 0.00 61.98 59.66 3i8i s VAL 72 Cb 0.14 -3.82 0.02 0.00 0.56 0.00 0.00 36.38 33.29 3i8i s VAL 72 CO 0.76 -0.40 -0.00 -0.13 -0.31 0.00 0.00 175.10 175.01 3i8i s ARG 73 N -3.94 0.33 0.63 4.82 0.52 -0.62 -4.89 118.95 115.81 3i8i s ARG 73 Ca 0.39 0.05 -0.17 0.00 -0.52 0.00 0.00 55.73 55.48 3i8i s ARG 73 Cb -0.10 -0.48 -0.01 0.00 0.52 0.00 0.00 34.95 34.88 3i8i s ARG 73 CO 0.33 -0.11 1.17 -1.25 0.02 0.00 0.00 175.30 175.45 3i8i s PRO 74 N 0.92 2.79 -0.00 3.54 0.04 -1.26 -1.20 135.00 139.82 3i8i s PRO 74 Ca -0.09 1.67 -0.12 0.00 0.04 0.00 0.00 61.00 62.50 3i8i s PRO 74 Cb -0.13 -1.92 0.01 0.00 0.04 0.00 0.00 34.50 32.50 3i8i s PRO 74 CO -0.01 -1.31 0.24 -1.50 0.04 0.00 0.00 177.00 174.45 3i8i s ILE 75 N -1.90 0.07 -0.27 0.56 -1.16 -1.07 -0.75 121.20 116.68 3i8i s ILE 75 Ca 0.73 -0.58 -0.22 0.00 -0.51 0.00 0.00 60.65 60.07 3i8i s ILE 75 Cb -0.27 -0.57 0.08 0.00 0.61 0.00 0.00 42.46 42.32 3i8i s ILE 75 CO 0.37 -0.32 0.76 0.00 -2.81 0.00 0.00 174.94 172.94 3i8i n PRO 77 N 3.07 -0.69 0.00 0.00 -0.02 -1.26 -4.60 135.00 131.50 3i8i n PRO 77 Ca -0.15 -0.10 0.00 0.00 -2.02 0.00 0.00 63.50 61.22 3i8i n PRO 77 Cb 0.56 -1.43 0.00 0.00 -0.02 0.00 0.00 33.50 32.61 3i8i n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i8i n ALA 78 N -3.32 0.00 -3.62 3.55 0.00 -1.26 -5.09 120.51 110.78 3i8i n ALA 78 Ca -0.11 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.04 3i8i n ALA 78 Cb 0.36 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.68 3i8i n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i8i n GLY 80 N 3.80 -0.25 2.90 0.00 0.00 -1.25 -5.00 105.19 105.38 3i8i n GLY 80 Ca 0.09 -0.01 -0.11 0.00 0.00 0.00 0.00 46.02 45.98 3i8i n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i s LYS 81 N -0.37 0.07 0.70 1.61 1.02 0.08 -4.94 119.74 117.90 3i8i s LYS 81 Ca 0.00 -0.11 -0.16 0.00 0.02 0.00 0.00 55.97 55.71 3i8i s LYS 81 Cb 0.00 0.03 -0.00 0.00 -0.52 0.00 0.00 37.83 37.33 3i8i s LYS 81 CO 0.00 -0.01 0.99 -2.30 -0.92 0.00 0.00 175.35 173.11 3i8i n PRO 82 N 2.78 0.60 -3.38 -1.68 -0.02 -1.26 -4.61 135.00 127.44 3i8i n PRO 82 Ca -0.14 0.26 -0.37 0.00 -2.02 0.00 0.00 63.50 61.23 3i8i n PRO 82 Cb 0.59 -2.24 -0.06 0.00 -0.02 0.00 0.00 33.50 31.78 3i8i n PRO 82 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3i8i s THR 83 N -1.74 4.87 0.12 3.45 2.01 -1.26 -3.55 115.64 119.54 3i8i s THR 83 Ca 0.74 0.95 0.08 0.00 0.31 0.00 0.00 61.69 63.77 3i8i s THR 83 Cb -0.36 -3.78 -0.04 0.00 0.01 0.00 0.00 72.50 68.33 3i8i s THR 83 CO 0.49 0.44 -0.20 -0.60 -0.69 0.00 0.00 174.62 174.06 3i8i s ARG 84 N -1.43 1.17 -0.09 4.92 3.52 -1.06 -4.97 118.95 121.02 3i8i s ARG 84 Ca 0.31 -1.24 0.00 0.00 -0.13 0.00 0.00 55.73 54.67 3i8i s ARG 84 Cb -0.17 -1.39 -0.03 0.00 -1.56 0.00 0.00 34.95 31.81 3i8i s ARG 84 CO 0.18 0.31 -0.08 0.14 -0.81 0.00 0.00 175.30 175.04 3i8i s VAL 85 N -1.41 3.62 -0.19 7.11 -7.23 -1.26 -1.20 120.40 119.83 3i8i s VAL 85 Ca 0.09 -0.50 -0.02 0.00 -1.81 0.00 0.00 61.98 59.75 3i8i s VAL 85 Cb -0.09 -2.50 0.00 0.00 0.56 0.00 0.00 36.38 34.35 3i8i s VAL 85 CO 0.05 0.57 -0.11 -0.60 -0.31 0.00 0.00 175.10 174.70 3i8i s ARG 86 N -0.47 3.25 0.32 4.82 6.06 0.09 -4.96 118.95 128.06 3i8i s ARG 86 Ca 0.07 -0.71 -0.29 0.00 -2.50 0.00 0.00 55.73 52.30 3i8i s ARG 86 Cb -0.12 -2.80 -0.11 0.00 0.06 0.00 0.00 34.95 31.98 3i8i s ARG 86 CO 0.02 -0.14 1.51 0.15 -2.50 0.00 0.00 175.30 174.34 3i8i s LYS 87 N 1.24 4.16 0.02 5.12 3.01 -1.26 -1.61 119.74 130.41 3i8i s LYS 87 Ca 0.03 2.51 0.01 0.00 -1.01 0.00 0.00 55.97 57.50 3i8i s LYS 87 Cb -0.14 -3.02 -0.01 0.00 -1.01 0.00 0.00 37.83 33.65 3i8i s LYS 87 CO -0.05 -0.53 -0.03 0.15 0.51 0.00 0.00 175.35 175.40 3i8i s LYS 88 N -1.19 0.29 0.00 1.68 -0.14 0.15 -4.86 119.74 115.67 3i8i s LYS 88 Ca 0.58 -0.42 0.00 0.00 -1.36 0.00 0.00 55.97 54.76 3i8i s LYS 88 Cb -0.46 -0.07 0.00 0.00 -1.68 0.00 0.00 37.83 35.62 3i8i s LYS 88 CO 0.53 0.01 0.55 1.19 -0.76 0.00 0.00 175.35 176.87 3i8i n PHE 89 N 2.15 0.00 0.00 3.18 3.01 -1.26 -1.90 117.46 122.64 3i8i n PHE 89 Ca -0.19 0.00 -0.02 0.00 1.01 0.00 0.00 57.45 58.25 3i8i n PHE 89 Cb 0.57 -0.03 -0.01 0.00 -0.01 0.00 0.00 39.48 40.00 3i8i n PHE 89 CO 0.00 0.00 0.00 1.28 1.01 0.00 0.00 176.76 179.05 3i8i n LEU 90 N -0.23 0.60 0.00 4.37 7.99 -1.26 -5.11 117.00 123.35 3i8i n LEU 90 Ca 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 56.01 56.08 3i8i n LEU 90 Cb 0.07 -0.20 0.00 0.00 -0.11 0.00 0.00 43.42 43.18 3i8i n LEU 90 CO 0.00 -0.23 0.00 1.21 -1.51 0.00 0.00 177.39 176.86 3i8i n GLU 91 N -3.32 0.00 0.00 3.23 4.07 -0.80 -5.17 120.64 118.66 3i8i n GLU 91 Ca -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.06 3i8i n GLU 91 Cb 0.36 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.74 3i8i n GLU 91 CO 0.00 0.00 0.00 0.27 -0.06 0.00 0.00 177.13 177.34 3i8i n ASN 92 N 0.00 0.00 -4.82 4.31 6.94 -1.26 -0.67 115.26 119.76 3i8i n ASN 92 Ca 0.00 0.00 -0.23 0.00 -0.02 0.00 0.00 54.58 54.33 3i8i n ASN 92 Cb 0.00 0.00 -0.05 0.00 -2.36 0.00 0.00 39.78 37.37 3i8i n ASN 92 CO 0.00 0.00 0.00 -0.83 -1.03 0.00 0.00 177.26 175.40 3i8i s GLY 93 N 0.00 1.49 0.07 4.83 0.00 -0.63 -4.81 107.32 108.28 3i8i s GLY 93 Ca 0.00 -1.36 -0.23 0.00 0.00 0.00 0.00 44.72 43.12 3i8i s GLY 93 CO 0.00 -1.39 0.71 0.54 0.00 0.00 0.00 173.10 172.96 3i8i s LYS 94 N -3.63 4.44 -0.18 2.90 1.02 -1.26 -0.73 119.74 122.29 3i8i s LYS 94 Ca 0.32 0.99 -0.09 0.00 0.02 0.00 0.00 55.97 57.21 3i8i s LYS 94 Cb -0.08 -3.31 0.07 0.00 -0.52 0.00 0.00 37.83 33.98 3i8i s LYS 94 CO 0.24 0.43 0.42 -1.59 -0.92 0.00 0.00 175.35 173.94 3i8i s LYS 95 N -0.54 0.38 1.02 1.68 0.00 -0.34 -0.87 119.74 121.07 3i8i s LYS 95 Ca 0.35 0.90 -0.17 0.00 0.00 0.00 0.00 55.97 57.05 3i8i s LYS 95 Cb -0.21 0.12 -0.00 0.00 0.00 0.00 0.00 37.83 37.74 3i8i s LYS 95 CO 0.22 -0.19 -0.17 0.44 0.00 0.00 0.00 175.35 175.65 3i8i n ILE 96 N 4.69 0.00 -0.94 3.79 -5.35 -0.61 -2.55 119.36 118.39 3i8i n ILE 96 Ca -0.18 -0.25 -0.23 0.00 -0.27 0.00 0.00 62.75 61.82 3i8i n ILE 96 Cb 0.53 -0.43 -0.07 0.00 -1.74 0.00 0.00 39.64 37.93 3i8i n ILE 96 CO 0.00 0.00 0.00 -2.11 -1.76 0.00 0.00 176.55 172.68 3i8i n ARG 97 N -0.59 2.42 0.00 6.28 0.00 -1.23 -2.64 116.66 120.90 3i8i n ARG 97 Ca 0.02 -1.44 0.00 0.00 -0.00 0.00 0.00 57.85 56.43 3i8i n ARG 97 Cb 0.60 -2.35 0.00 0.00 -0.00 0.00 0.00 32.46 30.71 3i8i n ARG 97 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.63 179.18 3i8i n VAL 98 N 3.39 0.00 -3.67 8.89 3.14 -1.26 -5.12 118.33 123.70 3i8i n VAL 98 Ca 0.52 0.00 0.02 0.00 -2.96 0.00 0.00 64.34 61.92 3i8i n VAL 98 Cb 0.39 0.00 -0.00 0.00 -1.06 0.00 0.00 33.84 33.17 3i8i n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3i8i s ALA 100 N -2.25 3.27 -0.90 0.00 0.00 -1.26 -1.57 121.76 119.05 3i8i s ALA 100 Ca 0.17 1.40 -0.04 0.00 0.00 0.00 0.00 51.96 53.50 3i8i s ALA 100 Cb 0.05 -3.56 0.17 0.00 0.00 0.00 0.00 23.12 19.78 3i8i s ALA 100 CO -0.04 -1.07 2.37 1.17 0.00 0.00 0.00 175.76 178.19 3i8i n LYS 101 N -0.05 3.69 -0.12 0.00 4.81 -0.05 -4.64 118.16 121.80 3i8i n LYS 101 Ca 0.04 -3.29 0.02 0.00 -0.87 0.00 0.00 58.31 54.21 3i8i n LYS 101 Cb 0.42 -2.38 -0.00 0.00 0.02 0.00 0.00 35.03 33.09 3i8i n LYS 101 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57