#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9e n VAL 3 N 0.00 0.00 0.00 5.15 0.31 -1.26 -4.95 118.33 117.58 3i9e n VAL 3 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i9e n VAL 3 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3i9e n VAL 3 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3i9e n LYS 4 N 0.56 0.00 0.00 5.55 4.76 -1.26 -5.03 118.16 122.73 3i9e n LYS 4 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 3i9e n LYS 4 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 3i9e n LYS 4 CO 0.00 0.00 0.00 -1.33 -1.37 0.00 0.00 177.40 174.70 3i9e n MET 5 N 0.00 0.00 -2.63 1.97 2.81 -1.26 -4.96 117.12 113.05 3i9e n MET 5 Ca 0.00 0.00 -0.17 0.00 -1.81 0.00 0.00 57.70 55.72 3i9e n MET 5 Cb 0.00 0.00 0.01 0.00 -0.71 0.00 0.00 33.22 32.52 3i9e n MET 5 CO 0.00 0.00 0.00 -2.39 1.51 0.00 0.00 175.97 175.09 3i9e n HIS 6 N -1.07 2.04 -3.33 2.03 1.44 -1.26 -5.04 115.22 110.03 3i9e n HIS 6 Ca 0.00 -3.01 0.02 0.00 -2.01 0.00 0.00 57.72 52.72 3i9e n HIS 6 Cb 0.00 -0.28 -0.04 0.00 0.12 0.00 0.00 29.99 29.80 3i9e n HIS 6 CO 0.00 0.00 0.00 0.14 -2.81 0.00 0.00 176.34 173.67 3i9e s VAL 7 N -4.02 -0.45 0.71 0.61 -7.23 -1.26 -4.71 120.40 104.04 3i9e s VAL 7 Ca 0.36 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.53 3i9e s VAL 7 Cb 0.43 -1.00 0.12 0.00 0.56 0.00 0.00 36.38 36.49 3i9e s VAL 7 CO -0.06 0.00 0.97 -0.54 -0.31 0.00 0.00 175.10 175.16 3i9e s LYS 8 N 2.51 1.74 0.00 4.82 1.02 -1.26 -4.93 119.74 123.64 3i9e s LYS 8 Ca -0.01 -1.16 0.11 0.00 0.02 0.00 0.00 55.97 54.93 3i9e s LYS 8 Cb -0.07 -2.36 0.67 0.00 -0.52 0.00 0.00 37.83 35.55 3i9e s LYS 8 CO -0.16 -1.39 1.18 1.17 -0.92 0.00 0.00 175.35 175.23 3i9e n LYS 9 N -2.77 0.65 -0.01 1.68 4.81 -1.26 -2.82 118.16 118.43 3i9e n LYS 9 Ca 0.15 0.00 0.01 0.00 -0.87 0.00 0.00 58.31 57.60 3i9e n LYS 9 Cb 0.61 -1.27 -0.05 0.00 0.02 0.00 0.00 35.03 34.33 3i9e n LYS 9 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3i9e n GLY 10 N 0.24 -0.33 3.22 3.14 0.00 -1.25 -4.38 105.19 105.83 3i9e n GLY 10 Ca 0.08 -0.15 -0.34 0.00 0.00 0.00 0.00 46.02 45.61 3i9e n GLY 10 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3i9e n ASP 11 N -1.92 -3.70 -4.30 1.61 9.92 -1.13 -4.72 116.55 112.31 3i9e n ASP 11 Ca -0.05 0.22 -0.33 0.00 -0.53 0.00 0.00 54.79 54.11 3i9e n ASP 11 Cb 0.37 -0.98 -0.15 0.00 -0.64 0.00 0.00 41.12 39.73 3i9e n ASP 11 CO 0.00 0.00 0.00 -0.89 0.13 0.00 0.00 177.20 176.44 3i9e s THR 12 N -2.21 2.69 0.13 -3.53 2.01 -1.26 -2.27 115.64 111.19 3i9e s THR 12 Ca 0.49 -0.78 0.02 0.00 0.31 0.00 0.00 61.69 61.73 3i9e s THR 12 Cb -0.17 -2.11 -0.04 0.00 0.01 0.00 0.00 72.50 70.18 3i9e s THR 12 CO 0.73 0.53 -0.05 0.68 -0.69 0.00 0.00 174.62 175.83 3i9e s VAL 13 N 0.49 0.72 -0.06 3.82 -7.23 0.86 -2.52 120.40 116.48 3i9e s VAL 13 Ca -0.11 -1.96 -0.01 0.00 -1.81 0.00 0.00 61.98 58.08 3i9e s VAL 13 Cb -0.16 -1.83 -0.03 0.00 0.56 0.00 0.00 36.38 34.91 3i9e s VAL 13 CO 0.05 -0.74 0.02 -0.22 -0.31 0.00 0.00 175.10 173.90 3i9e s LEU 14 N -3.09 3.67 -1.21 1.32 0.20 0.45 -0.21 118.68 119.81 3i9e s LEU 14 Ca 0.16 0.14 -0.11 0.00 0.69 0.00 0.00 54.13 55.01 3i9e s LEU 14 Cb 0.05 -1.93 0.20 0.00 -0.43 0.00 0.00 46.19 44.08 3i9e s LEU 14 CO -0.02 0.35 1.54 0.52 -0.29 0.00 0.00 176.35 178.45 3i9e n VAL 15 N 1.87 4.44 -0.35 1.68 0.31 0.39 -1.60 118.33 125.07 3i9e n VAL 15 Ca -0.17 -4.84 0.30 0.00 -0.01 0.00 0.00 64.34 59.62 3i9e n VAL 15 Cb 0.53 -2.41 0.51 0.00 -0.91 0.00 0.00 33.84 31.57 3i9e n VAL 15 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3i9e n ALA 16 N 4.23 1.03 -3.03 3.52 0.00 -0.71 -2.96 120.51 122.59 3i9e n ALA 16 Ca 0.35 0.68 -0.11 0.00 0.00 0.00 0.00 53.44 54.36 3i9e n ALA 16 Cb 0.39 -0.81 -0.05 0.00 0.00 0.00 0.00 19.45 18.98 3i9e n ALA 16 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3i9e s SER 17 N -4.37 -0.25 0.00 0.00 1.04 -1.21 -4.67 113.70 104.25 3i9e s SER 17 Ca -0.06 -0.27 0.00 0.00 0.48 0.00 0.00 55.95 56.10 3i9e s SER 17 Cb 0.24 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.83 3i9e s SER 17 CO 0.63 -0.84 0.00 0.61 0.98 0.00 0.00 173.24 174.62 3i9e n GLY 18 N -0.15 0.62 2.05 7.32 0.00 -1.26 -4.56 105.19 109.21 3i9e n GLY 18 Ca -0.16 -2.18 -0.16 0.00 0.00 0.00 0.00 46.02 43.52 3i9e n GLY 18 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3i9e n LYS 19 N -0.25 2.21 -0.43 1.61 2.85 -1.26 -1.32 118.16 121.57 3i9e n LYS 19 Ca 0.00 -1.15 -0.01 0.00 -1.05 0.00 0.00 58.31 56.10 3i9e n LYS 19 Cb 0.00 -2.10 -0.01 0.00 -0.65 0.00 0.00 35.03 32.27 3i9e n LYS 19 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 177.40 178.01 3i9e n TYR 20 N 2.65 0.00 -0.77 5.58 4.02 -1.26 -4.96 117.16 122.42 3i9e n TYR 20 Ca 0.47 -0.04 -0.34 0.00 -0.01 0.00 0.00 57.90 57.98 3i9e n TYR 20 Cb 0.82 0.25 0.13 0.00 -0.02 0.00 0.00 39.34 40.52 3i9e n TYR 20 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 176.86 177.02 3i9e n LYS 21 N 0.00 -1.13 0.00 -0.72 3.00 -0.43 -3.46 118.16 115.41 3i9e n LYS 21 Ca -0.02 -0.32 0.00 0.00 -0.00 0.00 0.00 58.31 57.97 3i9e n LYS 21 Cb 0.40 -1.48 0.00 0.00 0.00 0.00 0.00 35.03 33.95 3i9e n LYS 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3i9e n GLY 22 N 2.48 0.51 0.00 3.14 0.00 -1.16 -4.81 105.19 105.36 3i9e n GLY 22 Ca -0.00 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.19 3i9e n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e n ARG 23 N 0.00 0.00 -4.42 1.61 5.12 -1.22 -3.83 116.66 113.91 3i9e n ARG 23 Ca 0.00 0.00 -0.26 0.00 -1.93 0.00 0.00 57.85 55.66 3i9e n ARG 23 Cb 0.00 0.00 -0.17 0.00 -1.16 0.00 0.00 32.46 31.13 3i9e n ARG 23 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 3i9e s VAL 24 N 0.00 1.24 0.29 1.55 1.01 -1.26 -0.46 120.40 122.77 3i9e s VAL 24 Ca 0.00 -0.50 0.03 0.00 0.00 0.00 0.00 61.98 61.51 3i9e s VAL 24 Cb 0.00 -1.15 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 3i9e s VAL 24 CO 0.00 0.39 0.33 0.61 0.00 0.00 0.00 175.10 176.42 3i9e n GLY 25 N 4.15 2.67 3.20 4.51 0.00 0.71 -4.93 105.19 115.49 3i9e n GLY 25 Ca -0.20 -1.72 -0.41 0.00 0.00 0.00 0.00 46.02 43.70 3i9e n GLY 25 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i9e s LYS 26 N -2.92 2.62 -0.42 1.61 2.47 -1.26 -0.10 119.74 121.74 3i9e s LYS 26 Ca 0.29 -2.01 -0.39 0.00 -1.56 0.00 0.00 55.97 52.30 3i9e s LYS 26 Cb 0.00 -3.94 -0.15 0.00 -1.46 0.00 0.00 37.83 32.29 3i9e s LYS 26 CO 0.21 -1.20 2.17 1.55 0.16 0.00 0.00 175.35 178.24 3i9e n VAL 27 N 4.49 0.10 0.63 4.02 3.14 -0.96 -4.74 118.33 124.99 3i9e n VAL 27 Ca -0.02 -0.14 0.11 0.00 -2.96 0.00 0.00 64.34 61.34 3i9e n VAL 27 Cb 0.41 -1.10 -0.05 0.00 -1.06 0.00 0.00 33.84 32.04 3i9e n VAL 27 CO 0.00 0.00 0.00 2.29 -6.46 0.00 0.00 176.83 172.66 3i9e n LYS 28 N 7.87 0.25 -3.68 1.45 2.85 -0.66 -3.76 118.16 122.48 3i9e n LYS 28 Ca 0.48 -0.04 -0.10 0.00 -1.05 0.00 0.00 58.31 57.60 3i9e n LYS 28 Cb 0.10 -1.55 -0.11 0.00 -0.65 0.00 0.00 35.03 32.83 3i9e n LYS 28 CO 0.00 0.00 0.00 -2.00 -0.05 0.00 0.00 177.40 175.35 3i9e s GLU 29 N -3.18 0.33 -0.14 -1.58 2.56 -1.21 -4.94 118.70 110.54 3i9e s GLU 29 Ca 0.03 0.85 0.02 0.00 0.00 0.00 0.00 54.97 55.87 3i9e s GLU 29 Cb 0.15 0.08 0.01 0.00 2.00 0.00 0.00 34.13 36.37 3i9e s GLU 29 CO 0.84 -0.20 -0.21 0.08 -0.56 0.00 0.00 175.26 175.21 3i9e s VAL 30 N 1.87 2.15 -0.75 3.70 1.01 -1.26 -0.90 120.40 126.22 3i9e s VAL 30 Ca -0.06 -0.95 0.02 0.00 0.00 0.00 0.00 61.98 60.99 3i9e s VAL 30 Cb -0.10 -1.86 0.18 0.00 0.00 0.00 0.00 36.38 34.60 3i9e s VAL 30 CO -0.12 0.55 0.57 -0.76 0.00 0.00 0.00 175.10 175.34 3i9e s LEU 31 N 0.78 5.08 0.00 3.92 1.43 -0.50 -5.01 118.68 124.38 3i9e s LEU 31 Ca -0.08 -3.66 0.00 0.00 -1.03 0.00 0.00 54.13 49.36 3i9e s LEU 31 Cb -0.16 -1.75 0.00 0.00 0.03 0.00 0.00 46.19 44.31 3i9e s LEU 31 CO -0.01 -0.15 0.97 -0.81 0.23 0.00 0.00 176.35 176.58 3i9e n PRO 32 N 2.31 0.00 -0.40 1.29 -0.04 -1.26 -0.54 135.00 136.36 3i9e n PRO 32 Ca 0.18 0.87 0.33 0.00 -0.04 0.00 0.00 63.50 64.84 3i9e n PRO 32 Cb 0.36 -1.47 0.55 0.00 -0.04 0.00 0.00 33.50 32.89 3i9e n PRO 32 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 3i9e n LYS 33 N -2.69 -0.02 0.02 0.54 2.85 -1.26 0.12 118.16 117.71 3i9e n LYS 33 Ca 0.00 0.96 0.05 0.00 -1.05 0.00 0.00 58.31 58.27 3i9e n LYS 33 Cb 0.00 -1.94 -0.10 0.00 -0.65 0.00 0.00 35.03 32.35 3i9e n LYS 33 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3i9e n LYS 34 N -4.15 0.64 -2.86 -1.58 4.76 -0.68 -5.02 118.16 109.26 3i9e n LYS 34 Ca 0.32 0.05 -0.10 0.00 -2.87 0.00 0.00 58.31 55.71 3i9e n LYS 34 Cb 1.28 -1.69 0.04 0.00 -1.84 0.00 0.00 35.03 32.82 3i9e n LYS 34 CO 0.00 0.00 0.00 0.98 -1.37 0.00 0.00 177.40 177.01 3i9e n TYR 35 N -2.64 -1.24 -3.76 2.13 4.19 0.32 -4.98 117.16 111.19 3i9e n TYR 35 Ca -0.09 0.48 -0.13 0.00 3.31 0.00 0.00 57.90 61.47 3i9e n TYR 35 Cb 0.73 -3.26 -0.10 0.00 0.49 0.00 0.00 39.34 37.20 3i9e n TYR 35 CO 0.00 0.00 0.00 0.00 0.91 0.00 0.00 176.86 177.77 3i9e s ALA 36 N -3.17 -0.82 0.29 2.98 0.00 -1.19 -0.78 121.76 119.07 3i9e s ALA 36 Ca 0.14 0.85 0.08 0.00 0.00 0.00 0.00 51.96 53.02 3i9e s ALA 36 Cb -0.06 -0.45 -0.04 0.00 0.00 0.00 0.00 23.12 22.57 3i9e s ALA 36 CO 0.36 -0.17 0.16 0.14 0.00 0.00 0.00 175.76 176.24 3i9e s VAL 37 N -0.06 3.75 -0.06 0.00 -7.23 0.44 -1.41 120.40 115.83 3i9e s VAL 37 Ca -0.02 -1.58 0.01 0.00 -1.81 0.00 0.00 61.98 58.58 3i9e s VAL 37 Cb -0.03 -3.14 0.02 0.00 0.56 0.00 0.00 36.38 33.79 3i9e s VAL 37 CO 0.01 -0.29 -0.06 0.27 -0.31 0.00 0.00 175.10 174.72 3i9e s ILE 38 N -2.27 0.72 0.00 -0.62 -4.36 -0.07 -0.02 121.20 114.57 3i9e s ILE 38 Ca 0.35 -0.21 0.00 0.00 -0.26 0.00 0.00 60.65 60.53 3i9e s ILE 38 Cb -0.06 -0.73 0.00 0.00 1.25 0.00 0.00 42.46 42.92 3i9e s ILE 38 CO 0.24 0.27 0.00 0.52 0.24 0.00 0.00 174.94 176.21 3i9e n VAL 39 N 4.15 0.00 -0.40 8.37 0.31 -1.26 -1.65 118.33 127.85 3i9e n VAL 39 Ca -0.22 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.11 3i9e n VAL 39 Cb 0.51 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.44 3i9e n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3i9e n GLU 40 N 0.00 0.60 0.00 5.55 -0.58 -1.26 -4.65 120.64 120.29 3i9e n GLU 40 Ca 0.00 -0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.69 3i9e n GLU 40 Cb 0.00 -0.35 0.00 0.00 -0.57 0.00 0.00 31.44 30.52 3i9e n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3i9e n GLY 41 N 0.10 -1.70 1.69 0.62 0.00 -1.26 -4.86 105.19 99.78 3i9e n GLY 41 Ca 0.00 -0.17 -0.24 0.00 0.00 0.00 0.00 46.02 45.62 3i9e n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i9e n VAL 42 N 0.00 0.97 -3.61 1.61 0.31 -1.26 -4.90 118.33 111.45 3i9e n VAL 42 Ca 0.00 -0.25 -0.04 0.00 -0.01 0.00 0.00 64.34 64.04 3i9e n VAL 42 Cb 0.00 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 32.90 3i9e n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3i9e s ASN 43 N -0.50 -0.11 0.27 4.52 2.20 -1.26 -2.94 114.94 117.11 3i9e s ASN 43 Ca 0.32 0.06 -0.12 0.00 -0.94 0.00 0.00 52.86 52.17 3i9e s ASN 43 Cb -0.46 0.11 0.00 0.00 -2.00 0.00 0.00 41.25 38.90 3i9e s ASN 43 CO 0.28 -0.15 0.50 -0.51 -2.94 0.00 0.00 177.10 174.28 3i9e s ILE 44 N -1.78 0.00 -1.29 0.54 1.10 -0.57 -4.88 121.20 114.32 3i9e s ILE 44 Ca 0.08 -1.39 -0.17 0.00 -0.51 0.00 0.00 60.65 58.66 3i9e s ILE 44 Cb -0.01 -2.28 0.08 0.00 0.15 0.00 0.00 42.46 40.41 3i9e s ILE 44 CO -0.05 0.00 1.71 0.52 -2.11 0.00 0.00 174.94 175.01 3i9e n VAL 45 N -0.41 3.98 -2.14 4.00 0.31 -1.26 -3.89 118.33 118.92 3i9e n VAL 45 Ca -0.02 -4.17 -0.42 0.00 -0.01 0.00 0.00 64.34 59.72 3i9e n VAL 45 Cb 0.62 -2.37 -0.03 0.00 -0.91 0.00 0.00 33.84 31.15 3i9e n VAL 45 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 3i9e s LYS 46 N 3.86 4.21 -0.80 5.55 1.02 -1.05 -4.83 119.74 127.70 3i9e s LYS 46 Ca 0.52 2.03 -0.25 0.00 0.02 0.00 0.00 55.97 58.29 3i9e s LYS 46 Cb 0.03 -3.83 -0.05 0.00 -0.52 0.00 0.00 37.83 33.47 3i9e s LYS 46 CO 0.07 -0.75 1.97 0.15 -0.92 0.00 0.00 175.35 175.86 3i9e s LYS 47 N 3.50 2.50 0.00 1.68 1.02 -1.26 -1.29 119.74 125.88 3i9e s LYS 47 Ca 0.67 0.05 0.00 0.00 0.02 0.00 0.00 55.97 56.72 3i9e s LYS 47 Cb -0.31 -4.85 0.00 0.00 -0.52 0.00 0.00 37.83 32.16 3i9e s LYS 47 CO 0.26 -3.27 0.00 0.00 -0.92 0.00 0.00 175.35 171.41 3i9e n ALA 48 N 14.01 0.77 0.00 5.17 0.00 0.66 -4.68 120.51 136.45 3i9e n ALA 48 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.79 3i9e n ALA 48 Cb 0.48 -0.77 0.00 0.00 0.00 0.00 0.00 19.45 19.17 3i9e n ALA 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3i9e n VAL 49 N 0.39 0.00 0.00 0.00 0.31 -1.23 -4.12 118.33 113.68 3i9e n VAL 49 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i9e n VAL 49 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3i9e n VAL 49 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3i9e n ARG 50 N -0.01 0.00 0.00 5.55 5.12 -1.26 -4.71 116.66 121.35 3i9e n ARG 50 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 3i9e n ARG 50 Cb 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 3i9e n ARG 50 CO 0.00 0.00 0.00 1.55 -1.93 0.00 0.00 177.63 177.25 3i9e n VAL 51 N 0.00 0.00 -0.27 1.55 3.14 -1.26 -3.99 118.33 117.50 3i9e n VAL 51 Ca 0.00 1.20 -0.05 0.00 -2.96 0.00 0.00 64.34 62.53 3i9e n VAL 51 Cb 0.00 -2.15 0.00 0.00 -1.06 0.00 0.00 33.84 30.63 3i9e n VAL 51 CO 0.00 0.00 0.00 0.77 -6.46 0.00 0.00 176.83 171.14 3i9e h SER 52 N 0.00 -1.37 -0.72 6.55 4.64 -1.90 -3.19 113.55 117.56 3i9e h SER 52 Ca 0.00 0.26 -0.02 0.00 -0.47 0.00 0.00 61.79 61.56 3i9e h SER 52 Cb 0.00 0.68 0.01 0.00 -0.31 0.00 0.00 62.40 62.78 3i9e h SER 52 CO 0.00 -0.30 -0.01 -2.65 -0.87 0.00 0.00 176.83 173.00 3i9e n PRO 53 N -5.43 -0.45 -1.60 4.77 -0.02 -1.26 -4.59 135.00 126.42 3i9e n PRO 53 Ca 0.06 -0.08 -0.41 0.00 -2.02 0.00 0.00 63.50 61.04 3i9e n PRO 53 Cb 0.36 -0.15 0.01 0.00 -0.02 0.00 0.00 33.50 33.71 3i9e n PRO 53 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 3i9e n LYS 54 N -1.23 1.30 -2.71 -0.52 4.76 -1.26 -2.90 118.16 115.59 3i9e n LYS 54 Ca 0.01 0.47 -0.06 0.00 -2.87 0.00 0.00 58.31 55.85 3i9e n LYS 54 Cb 0.03 -2.02 0.03 0.00 -1.84 0.00 0.00 35.03 31.24 3i9e n LYS 54 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 3i9e n TYR 55 N -0.54 -1.96 0.00 2.13 0.53 -1.26 -4.93 117.16 111.14 3i9e n TYR 55 Ca 0.10 0.71 0.00 0.00 -1.02 0.00 0.00 57.90 57.69 3i9e n TYR 55 Cb 0.39 -3.56 0.00 0.00 -1.03 0.00 0.00 39.34 35.14 3i9e n TYR 55 CO 0.00 0.00 0.00 -0.35 -1.02 0.00 0.00 176.86 175.49 3i9e n PRO 56 N -2.24 1.38 0.00 -0.72 -0.04 -1.14 -4.51 135.00 127.72 3i9e n PRO 56 Ca -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.43 3i9e n PRO 56 Cb 0.55 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.01 3i9e n PRO 56 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3i9e n GLN 57 N 0.00 0.00 0.00 0.54 -0.00 -1.24 -4.77 117.38 111.91 3i9e n GLN 57 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 3i9e n GLN 57 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.24 3i9e n GLN 57 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3i9e n GLY 58 N 0.00 0.00 0.07 2.61 0.00 -1.26 -4.55 105.19 102.06 3i9e n GLY 58 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 3i9e n GLY 58 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 3i9e h GLY 59 N 2.34 0.00 -0.40 -0.02 0.00 -1.87 -3.42 103.07 99.69 3i9e h GLY 59 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.03 3i9e h GLY 59 CO 0.00 0.00 -0.24 0.69 0.00 0.00 0.00 176.54 176.99 3i9e n PHE 60 N -4.65 0.21 -4.16 5.60 3.72 -1.26 -0.24 117.46 116.67 3i9e n PHE 60 Ca -0.08 -1.33 -0.15 0.00 -0.05 0.00 0.00 57.45 55.84 3i9e n PHE 60 Cb 0.36 -0.05 -0.06 0.00 -0.94 0.00 0.00 39.48 38.78 3i9e n PHE 60 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 3i9e s ILE 61 N -2.23 0.00 -0.04 4.37 1.09 -0.41 -4.55 121.20 119.42 3i9e s ILE 61 Ca 0.08 -1.78 -0.07 0.00 -1.10 0.00 0.00 60.65 57.78 3i9e s ILE 61 Cb 0.00 -2.53 -0.03 0.00 -1.06 0.00 0.00 42.46 38.84 3i9e s ILE 61 CO 0.06 0.00 -0.15 -0.62 -0.10 0.00 0.00 174.94 174.13 3i9e n GLU 62 N -0.51 0.23 -1.00 2.79 1.02 -1.25 -2.55 120.64 119.36 3i9e n GLU 62 Ca 0.03 0.09 0.00 0.00 -0.02 0.00 0.00 57.16 57.26 3i9e n GLU 62 Cb 0.63 -0.90 0.00 0.00 -0.02 0.00 0.00 31.44 31.15 3i9e n GLU 62 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3i9e n LYS 63 N -3.84 0.00 -2.72 3.49 3.00 -1.26 -1.51 118.16 115.33 3i9e n LYS 63 Ca -0.09 0.00 -0.43 0.00 -0.00 0.00 0.00 58.31 57.79 3i9e n LYS 63 Cb 0.30 -0.36 -0.03 0.00 0.00 0.00 0.00 35.03 34.94 3i9e n LYS 63 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 3i9e s GLU 64 N -1.07 4.08 0.21 1.64 2.02 -1.26 -2.60 118.70 121.72 3i9e s GLU 64 Ca 0.00 1.02 -0.29 0.00 0.02 0.00 0.00 54.97 55.71 3i9e s GLU 64 Cb 0.00 -3.71 -0.08 0.00 0.10 0.00 0.00 34.13 30.43 3i9e s GLU 64 CO 0.00 -0.79 0.92 0.00 0.02 0.00 0.00 175.26 175.41 3i9e s ALA 65 N 3.39 3.34 0.75 5.21 0.00 -1.15 -4.92 121.76 128.39 3i9e s ALA 65 Ca 0.42 0.57 -0.16 0.00 0.00 0.00 0.00 51.96 52.79 3i9e s ALA 65 Cb -0.13 -3.18 -0.07 0.00 0.00 0.00 0.00 23.12 19.74 3i9e s ALA 65 CO 0.13 0.19 0.20 -2.30 0.00 0.00 0.00 175.76 173.97 3i9e n PRO 66 N 1.71 0.14 -4.07 0.00 -0.02 -1.26 -4.72 135.00 126.78 3i9e n PRO 66 Ca -0.02 0.08 -0.16 0.00 -2.02 0.00 0.00 63.50 61.37 3i9e n PRO 66 Cb 0.48 -1.56 -0.15 0.00 -0.02 0.00 0.00 33.50 32.24 3i9e n PRO 66 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3i9e s LEU 67 N 1.86 1.65 -0.23 2.45 2.96 0.97 -4.96 118.68 123.37 3i9e s LEU 67 Ca 0.59 -0.07 -0.36 0.00 -0.22 0.00 0.00 54.13 54.07 3i9e s LEU 67 Cb -0.33 -0.26 -0.13 0.00 0.50 0.00 0.00 46.19 45.97 3i9e s LEU 67 CO 0.64 -0.01 1.93 1.57 -1.32 0.00 0.00 176.35 179.17 3i9e n HIS 68 N 3.49 2.04 0.00 5.38 -0.00 -1.26 -0.42 115.22 124.45 3i9e n HIS 68 Ca -0.19 0.24 0.00 0.00 -0.00 0.00 0.00 57.72 57.77 3i9e n HIS 68 Cb 0.55 -2.57 0.00 0.00 -0.00 0.00 0.00 29.99 27.97 3i9e n HIS 68 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3i9e n ALA 69 N 7.27 0.51 0.45 1.57 0.00 0.04 0.12 120.51 130.47 3i9e n ALA 69 Ca 0.29 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.84 3i9e n ALA 69 Cb 0.23 -0.45 -0.03 0.00 0.00 0.00 0.00 19.45 19.20 3i9e n ALA 69 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3i9e n SER 70 N -1.08 0.56 0.27 0.00 2.88 -1.26 -3.94 113.62 111.05 3i9e n SER 70 Ca 0.00 -0.18 0.16 0.00 -1.33 0.00 0.00 58.87 57.53 3i9e n SER 70 Cb 0.20 0.99 0.69 0.00 -0.75 0.00 0.00 64.21 65.34 3i9e n SER 70 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 3i9e h LYS 71 N 0.00 0.00 -6.43 -1.46 1.79 0.62 -3.45 116.57 107.64 3i9e h LYS 71 Ca 0.00 0.00 -0.62 0.00 -2.18 0.00 0.00 60.65 57.85 3i9e h LYS 71 Cb 0.79 0.00 -0.19 0.00 -1.58 0.00 0.00 32.23 31.25 3i9e h LYS 71 CO 0.00 0.04 -0.82 0.14 -1.08 0.00 0.00 179.45 177.73 3i9e s VAL 72 N -3.73 2.17 0.01 0.50 -7.23 -1.25 -1.73 120.40 109.14 3i9e s VAL 72 Ca 0.00 -1.96 0.03 0.00 -1.81 0.00 0.00 61.98 58.24 3i9e s VAL 72 Cb 0.10 -2.01 -0.01 0.00 0.56 0.00 0.00 36.38 35.01 3i9e s VAL 72 CO 0.55 -0.15 -0.09 -0.13 -0.31 0.00 0.00 175.10 174.97 3i9e s ARG 73 N -2.62 0.68 0.35 4.82 0.52 -0.63 -4.92 118.95 117.15 3i9e s ARG 73 Ca 0.18 -0.45 -0.25 0.00 -0.52 0.00 0.00 55.73 54.68 3i9e s ARG 73 Cb -0.08 -0.63 -0.10 0.00 0.52 0.00 0.00 34.95 34.66 3i9e s ARG 73 CO 0.08 0.16 0.98 -1.25 0.02 0.00 0.00 175.30 175.30 3i9e s PRO 74 N -0.60 4.46 0.33 3.54 0.04 -1.26 -0.41 135.00 141.09 3i9e s PRO 74 Ca 0.01 1.40 0.10 0.00 0.04 0.00 0.00 61.00 62.54 3i9e s PRO 74 Cb -0.05 -2.72 -0.06 0.00 0.04 0.00 0.00 34.50 31.70 3i9e s PRO 74 CO 0.00 0.15 -0.12 -1.50 0.04 0.00 0.00 177.00 175.57 3i9e s ILE 75 N -1.63 2.33 -0.28 0.56 -1.16 -1.05 -2.14 121.20 117.83 3i9e s ILE 75 Ca 0.52 -2.25 -0.19 0.00 -0.51 0.00 0.00 60.65 58.22 3i9e s ILE 75 Cb -0.20 -2.56 0.12 0.00 0.61 0.00 0.00 42.46 40.43 3i9e s ILE 75 CO 0.25 -0.26 0.90 0.00 -2.81 0.00 0.00 174.94 173.03 3i9e n PRO 77 N 3.33 -1.04 0.00 0.00 -0.02 -1.26 -4.25 135.00 131.76 3i9e n PRO 77 Ca -0.17 -0.44 0.00 0.00 -2.02 0.00 0.00 63.50 60.87 3i9e n PRO 77 Cb 0.57 0.71 0.00 0.00 -0.02 0.00 0.00 33.50 34.76 3i9e n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i9e n ALA 78 N -1.07 0.00 -2.50 3.55 0.00 -1.26 -5.12 120.51 114.11 3i9e n ALA 78 Ca -0.00 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.19 3i9e n ALA 78 Cb 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.39 3i9e n ALA 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i9e n GLY 80 N -1.11 0.31 3.20 0.00 0.00 -1.26 -4.15 105.19 102.19 3i9e n GLY 80 Ca -0.03 0.56 -0.17 0.00 0.00 0.00 0.00 46.02 46.38 3i9e n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i9e s LYS 81 N -0.19 0.91 1.15 1.61 1.02 -0.91 -4.94 119.74 118.39 3i9e s LYS 81 Ca 0.74 -1.15 -0.15 0.00 0.02 0.00 0.00 55.97 55.44 3i9e s LYS 81 Cb -0.82 -0.74 0.22 0.00 -0.52 0.00 0.00 37.83 35.97 3i9e s LYS 81 CO 0.50 0.14 0.66 -2.30 -0.92 0.00 0.00 175.35 173.43 3i9e n PRO 82 N 0.70 -2.08 -4.09 -1.68 -0.02 -1.26 -4.67 135.00 121.89 3i9e n PRO 82 Ca -0.17 -0.58 -0.32 0.00 -2.02 0.00 0.00 63.50 60.41 3i9e n PRO 82 Cb 0.57 -2.01 -0.07 0.00 -0.02 0.00 0.00 33.50 31.97 3i9e n PRO 82 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3i9e s THR 83 N -2.35 4.65 0.00 3.45 2.01 -1.26 -4.11 115.64 118.03 3i9e s THR 83 Ca 0.64 -0.53 0.02 0.00 0.31 0.00 0.00 61.69 62.13 3i9e s THR 83 Cb -0.21 -3.16 -0.01 0.00 0.01 0.00 0.00 72.50 69.13 3i9e s THR 83 CO 0.65 0.28 -0.06 -0.60 -0.69 0.00 0.00 174.62 174.20 3i9e s ARG 84 N -1.94 0.50 -0.08 4.92 3.52 -1.17 -5.03 118.95 119.67 3i9e s ARG 84 Ca 0.25 -0.29 -0.04 0.00 -0.13 0.00 0.00 55.73 55.53 3i9e s ARG 84 Cb -0.12 -0.46 -0.04 0.00 -1.56 0.00 0.00 34.95 32.77 3i9e s ARG 84 CO 0.16 0.12 0.07 0.14 -0.81 0.00 0.00 175.30 174.99 3i9e s VAL 85 N -0.29 4.85 -0.10 7.11 -7.23 -1.26 -1.65 120.40 121.83 3i9e s VAL 85 Ca 0.01 -0.10 0.02 0.00 -1.81 0.00 0.00 61.98 60.11 3i9e s VAL 85 Cb -0.03 -3.10 0.01 0.00 0.56 0.00 0.00 36.38 33.82 3i9e s VAL 85 CO -0.00 0.57 -0.18 -0.60 -0.31 0.00 0.00 175.10 174.58 3i9e s ARG 86 N -1.09 2.43 -0.07 4.82 6.06 -0.87 -4.99 118.95 125.24 3i9e s ARG 86 Ca 0.16 -0.65 -0.27 0.00 -2.50 0.00 0.00 55.73 52.47 3i9e s ARG 86 Cb -0.12 -1.98 -0.03 0.00 0.06 0.00 0.00 34.95 32.89 3i9e s ARG 86 CO 0.05 0.01 0.85 0.21 -2.50 0.00 0.00 175.30 173.92 3i9e s LYS 87 N 0.76 4.45 0.57 5.12 2.47 -1.26 -2.37 119.74 129.49 3i9e s LYS 87 Ca -0.11 1.14 0.07 0.00 -1.56 0.00 0.00 55.97 55.51 3i9e s LYS 87 Cb -0.16 -3.48 0.07 0.00 -1.46 0.00 0.00 37.83 32.80 3i9e s LYS 87 CO 0.02 -0.08 0.60 0.15 0.16 0.00 0.00 175.35 176.20 3i9e s LYS 88 N 1.22 2.25 0.00 4.03 -0.14 -0.98 -4.98 119.74 121.15 3i9e s LYS 88 Ca 0.44 -1.87 0.13 0.00 -1.36 0.00 0.00 55.97 53.31 3i9e s LYS 88 Cb -0.19 -2.35 0.72 0.00 -1.68 0.00 0.00 37.83 34.33 3i9e s LYS 88 CO 0.20 -0.78 1.47 1.19 -0.76 0.00 0.00 175.35 176.68 3i9e n PHE 89 N -2.02 0.05 0.00 3.18 3.01 -1.26 -4.56 117.46 115.86 3i9e n PHE 89 Ca 0.07 -0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.50 3i9e n PHE 89 Cb 0.63 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.10 3i9e n PHE 89 CO 0.00 0.00 0.00 1.28 1.01 0.00 0.00 176.76 179.05 3i9e n LEU 90 N -0.50 0.00 0.00 4.37 7.99 -1.26 -5.14 117.00 122.46 3i9e n LEU 90 Ca 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 56.10 3i9e n LEU 90 Cb 0.09 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.40 3i9e n LEU 90 CO 0.08 0.00 0.00 1.21 -1.51 0.00 0.00 177.39 177.17 3i9e n GLU 91 N 0.00 0.00 0.00 3.23 4.07 -1.26 -5.12 120.64 121.56 3i9e n GLU 91 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 3i9e n GLU 91 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 3i9e n GLU 91 CO 0.00 0.00 0.00 0.27 -0.06 0.00 0.00 177.13 177.34 3i9e n ASN 92 N 0.00 0.00 -4.62 4.31 6.94 -1.26 -2.31 115.26 118.32 3i9e n ASN 92 Ca 0.00 0.00 -0.23 0.00 -0.02 0.00 0.00 54.58 54.33 3i9e n ASN 92 Cb 0.00 0.00 -0.08 0.00 -2.36 0.00 0.00 39.78 37.34 3i9e n ASN 92 CO 0.00 0.00 0.00 -0.83 -1.03 0.00 0.00 177.26 175.40 3i9e s GLY 93 N 0.00 1.69 -0.40 4.83 0.00 -1.00 -4.91 107.32 107.54 3i9e s GLY 93 Ca 0.00 -1.68 -0.19 0.00 0.00 0.00 0.00 44.72 42.85 3i9e s GLY 93 CO 0.00 -1.74 0.57 0.54 0.00 0.00 0.00 173.10 172.46 3i9e s LYS 94 N -3.61 3.40 -0.06 2.90 1.02 -1.26 -2.06 119.74 120.07 3i9e s LYS 94 Ca 0.31 -0.32 0.04 0.00 0.02 0.00 0.00 55.97 56.01 3i9e s LYS 94 Cb -0.06 -3.89 0.00 0.00 -0.52 0.00 0.00 37.83 33.36 3i9e s LYS 94 CO 0.19 -0.84 -0.16 0.15 -0.92 0.00 0.00 175.35 173.77 3i9e s LYS 95 N 2.56 1.92 0.33 1.68 3.01 -0.66 -2.84 119.74 125.75 3i9e s LYS 95 Ca 0.20 -0.58 -0.04 0.00 -1.01 0.00 0.00 55.97 54.54 3i9e s LYS 95 Cb -0.15 -1.60 0.07 0.00 -1.01 0.00 0.00 37.83 35.14 3i9e s LYS 95 CO 0.16 0.16 0.15 0.44 0.51 0.00 0.00 175.35 176.77 3i9e n ILE 96 N 3.42 0.00 -1.04 2.17 -5.35 -1.19 -3.07 119.36 114.31 3i9e n ILE 96 Ca -0.20 0.00 -0.10 0.00 -0.27 0.00 0.00 62.75 62.18 3i9e n ILE 96 Cb 0.53 -0.17 0.27 0.00 -1.74 0.00 0.00 39.64 38.53 3i9e n ILE 96 CO 0.00 0.00 0.00 -2.11 -1.76 0.00 0.00 176.55 172.68 3i9e n ARG 97 N -1.31 3.37 0.00 6.28 0.00 -1.26 -3.88 116.66 119.86 3i9e n ARG 97 Ca 0.02 -3.01 0.00 0.00 -0.00 0.00 0.00 57.85 54.86 3i9e n ARG 97 Cb 0.11 -2.20 0.00 0.00 -0.00 0.00 0.00 32.46 30.37 3i9e n ARG 97 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.63 179.18 3i9e n VAL 98 N -0.35 0.00 0.00 8.89 3.14 -1.26 -5.12 118.33 123.62 3i9e n VAL 98 Ca 0.45 -0.31 0.00 0.00 -2.96 0.00 0.00 64.34 61.52 3i9e n VAL 98 Cb 1.45 1.12 0.00 0.00 -1.06 0.00 0.00 33.84 35.35 3i9e n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3i9e s ALA 100 N -1.00 3.74 -0.24 0.00 0.00 -1.26 -3.15 121.76 119.84 3i9e s ALA 100 Ca 0.00 -0.55 -0.12 0.00 0.00 0.00 0.00 51.96 51.29 3i9e s ALA 100 Cb 0.00 -2.18 -0.05 0.00 0.00 0.00 0.00 23.12 20.89 3i9e s ALA 100 CO 0.00 0.36 0.24 0.21 0.00 0.00 0.00 175.76 176.57 3i9e s LYS 101 N -0.33 4.07 0.71 0.00 2.20 -1.13 -4.68 119.74 120.58 3i9e s LYS 101 Ca 0.15 -0.14 0.00 0.00 -0.36 0.00 0.00 55.97 55.62 3i9e s LYS 101 Cb -0.13 -3.57 0.00 0.00 -1.51 0.00 0.00 37.83 32.62 3i9e s LYS 101 CO 0.04 -0.04 0.00 0.00 -0.36 0.00 0.00 175.35 174.99