#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8g n VAL 2 N 0.00 1.64 -4.19 3.17 3.14 -1.26 -1.82 118.33 119.00 3i8g n VAL 2 Ca 0.00 -0.41 -0.11 0.00 -2.96 0.00 0.00 64.34 60.86 3i8g n VAL 2 Cb 0.00 -0.95 -0.10 0.00 -1.06 0.00 0.00 33.84 31.73 3i8g n VAL 2 CO 0.00 0.00 0.00 -0.54 -6.46 0.00 0.00 176.83 169.83 3i8g s LYS 3 N -1.15 1.06 -0.29 1.45 1.02 0.26 -3.53 119.74 118.56 3i8g s LYS 3 Ca 0.63 -1.52 0.02 0.00 0.02 0.00 0.00 55.97 55.12 3i8g s LYS 3 Cb -0.75 0.10 0.06 0.00 -0.52 0.00 0.00 37.83 36.73 3i8g s LYS 3 CO 0.57 -0.26 -0.05 0.42 -0.92 0.00 0.00 175.35 175.11 3i8g s ILE 4 N -3.97 2.44 0.10 2.17 1.09 -1.09 -1.55 121.20 120.39 3i8g s ILE 4 Ca 0.28 -1.67 0.02 0.00 -1.10 0.00 0.00 60.65 58.18 3i8g s ILE 4 Cb 0.07 -2.48 -0.01 0.00 -1.06 0.00 0.00 42.46 38.98 3i8g s ILE 4 CO 0.05 -0.14 0.08 -2.11 -0.10 0.00 0.00 174.94 172.72 3i8g n ARG 5 N 4.47 0.16 -3.93 2.79 1.85 -0.23 -0.86 116.66 120.91 3i8g n ARG 5 Ca -0.11 -0.98 -0.35 0.00 -1.00 0.00 0.00 57.85 55.41 3i8g n ARG 5 Cb 0.42 0.78 -0.12 0.00 -1.05 0.00 0.00 32.46 32.49 3i8g n ARG 5 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 3i8g s LEU 6 N 0.00 3.33 -0.45 2.89 1.02 -1.26 -1.64 118.68 122.57 3i8g s LEU 6 Ca 0.11 -0.20 -0.16 0.00 0.02 0.00 0.00 54.13 53.90 3i8g s LEU 6 Cb 0.01 -1.86 0.05 0.00 0.02 0.00 0.00 46.19 44.40 3i8g s LEU 6 CO 0.08 0.02 0.40 0.00 0.02 0.00 0.00 176.35 176.88 3i8g s ALA 7 N 1.25 3.50 0.06 4.21 0.00 -0.41 -4.82 121.76 125.55 3i8g s ALA 7 Ca 0.04 -1.86 -0.31 0.00 0.00 0.00 0.00 51.96 49.83 3i8g s ALA 7 Cb -0.15 -3.05 -0.06 0.00 0.00 0.00 0.00 23.12 19.86 3i8g s ALA 7 CO 0.02 -1.66 1.28 0.50 0.00 0.00 0.00 175.76 175.90 3i8g s ARG 8 N 1.85 4.37 0.00 0.00 3.52 -1.26 -0.84 118.95 126.59 3i8g s ARG 8 Ca 0.07 1.88 0.00 0.00 -0.13 0.00 0.00 55.73 57.55 3i8g s ARG 8 Cb -0.21 -3.36 0.00 0.00 -1.56 0.00 0.00 34.95 29.82 3i8g s ARG 8 CO 0.09 -0.37 0.00 1.19 -0.81 0.00 0.00 175.30 175.41 3i8g n PHE 9 N 4.22 0.00 -3.91 5.12 3.72 -0.90 -4.90 117.46 120.81 3i8g n PHE 9 Ca 0.10 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.50 3i8g n PHE 9 Cb 0.45 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.99 3i8g n PHE 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3i8g n GLY 10 N 3.75 0.86 0.00 1.37 0.00 -1.26 -3.94 105.19 105.97 3i8g n GLY 10 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.19 3i8g n GLY 10 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3i8g n SER 11 N -3.22 1.90 -4.73 1.61 7.64 -0.76 -4.90 113.62 111.16 3i8g n SER 11 Ca 0.00 -0.38 -0.41 0.00 1.01 0.00 0.00 58.87 59.09 3i8g n SER 11 Cb 0.00 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.17 3i8g n SER 11 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 3i8g s LYS 12 N -0.14 4.46 -1.80 1.43 2.20 -1.26 -1.85 119.74 122.78 3i8g s LYS 12 Ca 0.00 1.89 0.00 0.00 -0.36 0.00 0.00 55.97 57.50 3i8g s LYS 12 Cb 0.00 -3.25 0.00 0.00 -1.51 0.00 0.00 37.83 33.07 3i8g s LYS 12 CO 0.00 -0.15 0.00 0.72 -0.36 0.00 0.00 175.35 175.56 3i8g n HIS 13 N 2.81 -0.70 -2.79 4.03 8.25 -1.26 -4.85 115.22 120.71 3i8g n HIS 13 Ca 0.06 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.41 3i8g n HIS 13 Cb 0.45 -3.58 0.04 0.00 1.12 0.00 0.00 29.99 28.02 3i8g n HIS 13 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 3i8g n ASN 14 N -1.68 0.23 -4.59 0.41 5.15 -0.77 -5.12 115.26 108.88 3i8g n ASN 14 Ca -0.22 -2.82 -0.54 0.00 -0.60 0.00 0.00 54.58 50.41 3i8g n ASN 14 Cb 0.66 0.02 -0.07 0.00 -0.53 0.00 0.00 39.78 39.86 3i8g n ASN 14 CO 0.00 0.00 0.00 -2.65 1.40 0.00 0.00 177.26 176.01 3i8g n PRO 15 N -0.06 1.24 -3.37 1.20 -0.02 -1.25 -1.82 135.00 130.91 3i8g n PRO 15 Ca 0.10 0.42 -0.26 0.00 -2.02 0.00 0.00 63.50 61.73 3i8g n PRO 15 Cb 0.78 -2.29 -0.09 0.00 -0.02 0.00 0.00 33.50 31.88 3i8g n PRO 15 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 3i8g n HIS 16 N 7.27 0.01 -0.98 6.00 8.25 -1.25 -4.11 115.22 130.42 3i8g n HIS 16 Ca 0.32 -3.56 -0.28 0.00 -0.26 0.00 0.00 57.72 53.94 3i8g n HIS 16 Cb 0.18 -0.10 0.21 0.00 1.12 0.00 0.00 29.99 31.40 3i8g n HIS 16 CO 0.00 0.00 0.00 0.71 0.64 0.00 0.00 176.34 177.69 3i8g s TYR 17 N -0.72 1.80 -0.02 4.41 1.51 -0.73 -2.12 117.35 121.49 3i8g s TYR 17 Ca 0.33 1.00 0.01 0.00 -1.01 0.00 0.00 57.07 57.40 3i8g s TYR 17 Cb 0.09 -3.22 0.01 0.00 -0.11 0.00 0.00 41.96 38.72 3i8g s TYR 17 CO -0.15 -3.29 -0.03 0.50 -1.11 0.00 0.00 175.55 171.48 3i8g s ARG 18 N -4.83 0.40 -1.11 -0.62 3.52 -0.02 -1.20 118.95 115.08 3i8g s ARG 18 Ca 0.67 -0.07 -0.22 0.00 -0.13 0.00 0.00 55.73 55.98 3i8g s ARG 18 Cb -0.20 -0.45 -0.00 0.00 -1.56 0.00 0.00 34.95 32.73 3i8g s ARG 18 CO 0.60 -0.01 1.77 0.42 -0.81 0.00 0.00 175.30 177.27 3i8g s ILE 19 N 0.42 3.76 0.12 4.11 -1.09 0.66 -1.28 121.20 127.90 3i8g s ILE 19 Ca -0.04 -1.03 -0.08 0.00 -2.23 0.00 0.00 60.65 57.27 3i8g s ILE 19 Cb -0.08 -4.72 -0.06 0.00 -1.58 0.00 0.00 42.46 36.02 3i8g s ILE 19 CO -0.01 -1.48 0.40 0.54 -1.23 0.00 0.00 174.94 173.17 3i8g s VAL 20 N 7.62 5.11 -0.62 2.92 0.11 -0.65 -1.17 120.40 133.72 3i8g s VAL 20 Ca 0.60 0.27 0.00 0.00 -2.93 0.00 0.00 61.98 59.91 3i8g s VAL 20 Cb -0.01 -3.63 0.16 0.00 -1.53 0.00 0.00 36.38 31.37 3i8g s VAL 20 CO 0.03 0.15 0.41 0.54 -3.33 0.00 0.00 175.10 172.90 3i8g s VAL 21 N -1.55 3.34 0.17 2.04 0.11 -0.29 -1.07 120.40 123.16 3i8g s VAL 21 Ca 0.38 -3.26 0.01 0.00 -2.93 0.00 0.00 61.98 56.18 3i8g s VAL 21 Cb -0.13 -3.21 0.01 0.00 -1.53 0.00 0.00 36.38 31.53 3i8g s VAL 21 CO 0.21 -0.88 0.08 1.07 -3.33 0.00 0.00 175.10 172.25 3i8g n THR 22 N 3.15 0.00 -3.32 5.04 5.66 -0.60 -1.08 114.28 123.13 3i8g n THR 22 Ca 0.09 -0.73 -0.37 0.00 -3.05 0.00 0.00 64.05 59.99 3i8g n THR 22 Cb 0.36 -0.14 -0.06 0.00 -1.55 0.00 0.00 70.33 68.93 3i8g n THR 22 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 3i8g s ASP 23 N -1.98 6.96 0.63 1.09 -1.08 -1.26 0.91 116.67 121.93 3i8g s ASP 23 Ca 0.06 1.17 0.30 0.00 -0.52 0.00 0.00 52.55 53.56 3i8g s ASP 23 Cb -0.00 -2.33 1.60 0.00 -1.46 0.00 0.00 42.92 40.73 3i8g s ASP 23 CO 0.04 0.21 1.96 0.00 0.52 0.00 0.00 175.17 177.90 3i8g h ALA 24 N 4.18 1.71 0.00 3.66 0.00 -1.67 -2.90 119.26 124.23 3i8g h ALA 24 Ca -0.49 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.39 3i8g h ALA 24 Cb 1.21 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.01 3i8g h ALA 24 CO 0.64 -0.45 -0.12 0.00 0.00 0.00 0.00 179.25 179.32 3i8g h ARG 25 N 0.00 0.00 -5.89 0.00 3.08 -1.93 -3.47 114.38 106.17 3i8g h ARG 25 Ca 0.09 0.00 -0.64 0.00 0.07 0.00 0.00 59.98 59.50 3i8g h ARG 25 Cb 0.80 0.00 0.13 0.00 0.08 0.00 0.00 29.97 30.98 3i8g h ARG 25 CO -0.00 0.60 -0.70 0.54 -1.07 0.00 0.00 179.97 179.34 3i8g n ARG 26 N -4.66 0.00 -0.78 0.04 1.74 -1.10 -4.84 116.66 107.06 3i8g n ARG 26 Ca -0.08 0.00 -0.34 0.00 -0.77 0.00 0.00 57.85 56.66 3i8g n ARG 26 Cb 0.31 -0.98 0.13 0.00 -1.02 0.00 0.00 32.46 30.90 3i8g n ARG 26 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47 3i8g n LYS 27 N 1.12 -0.78 0.15 5.56 0.00 -1.26 -4.85 118.16 118.09 3i8g n LYS 27 Ca 0.15 -0.20 -0.15 0.00 -0.00 0.00 0.00 58.31 58.10 3i8g n LYS 27 Cb 0.31 -1.63 -0.08 0.00 -0.00 0.00 0.00 35.03 33.63 3i8g n LYS 27 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.40 177.31 3i8g h ARG 28 N -1.67 -0.67 -0.93 -1.58 2.43 -1.97 -2.87 114.38 107.13 3i8g h ARG 28 Ca -0.47 0.05 -0.34 0.00 -0.81 0.00 0.00 59.98 58.40 3i8g h ARG 28 Cb 1.33 0.15 -0.20 0.00 -0.42 0.00 0.00 29.97 30.83 3i8g h ARG 28 CO 0.34 -0.45 0.43 -0.25 -1.51 0.00 0.00 179.97 178.53 3i8g n ASP 29 N -5.47 3.88 -4.36 -3.80 10.43 -1.26 -4.64 116.55 111.32 3i8g n ASP 29 Ca -0.08 -3.21 -0.26 0.00 2.57 0.00 0.00 54.79 53.81 3i8g n ASP 29 Cb 0.39 -0.75 0.16 0.00 1.84 0.00 0.00 41.12 42.75 3i8g n ASP 29 CO 0.00 0.00 0.00 -0.83 -1.07 0.00 0.00 177.20 175.30 3i8g s GLY 30 N -0.84 1.78 0.07 0.44 0.00 -1.08 -4.98 107.32 102.70 3i8g s GLY 30 Ca 0.46 -1.66 -0.34 0.00 0.00 0.00 0.00 44.72 43.19 3i8g s GLY 30 CO 0.10 -0.95 1.70 1.17 0.00 0.00 0.00 173.10 175.12 3i8g n LYS 31 N -3.28 2.19 -3.80 2.90 4.81 -1.26 -4.98 118.16 114.73 3i8g n LYS 31 Ca 0.17 0.79 -0.23 0.00 -0.87 0.00 0.00 58.31 58.17 3i8g n LYS 31 Cb 0.60 -2.60 -0.04 0.00 0.02 0.00 0.00 35.03 33.01 3i8g n LYS 31 CO 0.00 0.00 0.00 1.52 1.17 0.00 0.00 177.40 180.09 3i8g s TYR 32 N 2.17 2.50 -0.01 5.64 1.13 -1.26 -4.86 117.35 122.66 3i8g s TYR 32 Ca 0.84 -0.58 -0.20 0.00 -1.41 0.00 0.00 57.07 55.72 3i8g s TYR 32 Cb -0.68 -2.06 -0.28 0.00 -1.10 0.00 0.00 41.96 37.84 3i8g s TYR 32 CO 0.43 -0.08 1.00 0.82 -2.51 0.00 0.00 175.55 175.21 3i8g h ILE 33 N 1.12 1.45 -3.15 -3.49 1.08 -1.46 -3.48 117.51 109.58 3i8g h ILE 33 Ca -0.41 -2.37 -0.02 0.00 -0.39 0.00 0.00 64.86 61.67 3i8g h ILE 33 Cb 1.27 2.92 -0.11 0.00 -3.07 0.00 0.00 36.82 37.83 3i8g h ILE 33 CO 0.62 0.68 0.12 -0.70 -0.69 0.00 0.00 178.15 178.18 3i8g s GLU 34 N -2.78 1.31 -0.33 2.37 2.12 -1.19 -4.99 118.70 115.21 3i8g s GLU 34 Ca -0.13 -0.66 0.01 0.00 0.36 0.00 0.00 54.97 54.55 3i8g s GLU 34 Cb 0.02 0.55 0.08 0.00 0.26 0.00 0.00 34.13 35.05 3i8g s GLU 34 CO 0.84 -0.56 0.05 0.21 -0.54 0.00 0.00 175.26 175.26 3i8g s LYS 35 N -3.80 1.97 0.00 4.30 2.20 -1.26 -1.14 119.74 122.01 3i8g s LYS 35 Ca 0.04 -1.63 0.26 0.00 -0.36 0.00 0.00 55.97 54.28 3i8g s LYS 35 Cb -0.01 -3.24 0.53 0.00 -1.51 0.00 0.00 37.83 33.60 3i8g s LYS 35 CO -0.09 -0.83 1.45 0.44 -0.36 0.00 0.00 175.35 175.96 3i8g n ILE 36 N 4.46 0.00 0.00 5.43 -5.35 -0.31 -5.01 119.36 118.57 3i8g n ILE 36 Ca -0.05 -0.39 0.00 0.00 -0.27 0.00 0.00 62.75 62.04 3i8g n ILE 36 Cb 0.42 1.08 0.00 0.00 -1.74 0.00 0.00 39.64 39.41 3i8g n ILE 36 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3i8g n GLY 37 N 1.28 -0.34 3.22 3.28 0.00 -1.15 -0.12 105.19 111.36 3i8g n GLY 37 Ca 0.16 -1.03 -0.13 0.00 0.00 0.00 0.00 46.02 45.02 3i8g n GLY 37 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3i8g s TYR 38 N -2.00 1.24 -0.28 1.61 -0.85 -0.65 0.24 117.35 116.66 3i8g s TYR 38 Ca 0.00 -1.35 -0.18 0.00 -0.52 0.00 0.00 57.07 55.02 3i8g s TYR 38 Cb 0.00 -0.62 0.09 0.00 0.38 0.00 0.00 41.96 41.80 3i8g s TYR 38 CO 0.00 -0.59 0.74 -0.47 -1.52 0.00 0.00 175.55 173.70 3i8g s TYR 39 N -4.07 -0.95 -0.37 -3.49 5.04 -0.34 -2.88 117.35 110.28 3i8g s TYR 39 Ca 0.39 1.96 -0.04 0.00 -2.44 0.00 0.00 57.07 56.94 3i8g s TYR 39 Cb 0.07 0.54 0.08 0.00 0.35 0.00 0.00 41.96 43.00 3i8g s TYR 39 CO 0.13 -0.47 0.14 0.34 -1.34 0.00 0.00 175.55 174.34 3i8g s ASP 40 N 1.38 5.21 0.00 4.32 -1.08 0.29 -1.78 116.67 125.01 3i8g s ASP 40 Ca -0.08 -1.59 0.08 0.00 -0.52 0.00 0.00 52.55 50.44 3i8g s ASP 40 Cb -0.05 -1.82 0.42 0.00 -1.46 0.00 0.00 42.92 40.01 3i8g s ASP 40 CO -0.16 -0.43 1.14 -0.81 0.52 0.00 0.00 175.17 175.44 3i8g n PRO 41 N 4.68 0.11 -0.18 4.34 -0.04 -1.26 -1.94 135.00 140.71 3i8g n PRO 41 Ca -0.08 0.22 0.05 0.00 -0.04 0.00 0.00 63.50 63.65 3i8g n PRO 41 Cb 0.43 -1.50 0.14 0.00 -0.04 0.00 0.00 33.50 32.53 3i8g n PRO 41 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3i8g n ARG 42 N -1.30 2.86 -2.79 0.54 1.74 -1.26 -4.97 116.66 111.48 3i8g n ARG 42 Ca 0.04 -2.09 -0.13 0.00 -0.77 0.00 0.00 57.85 54.90 3i8g n ARG 42 Cb 0.07 -1.31 -0.02 0.00 -1.02 0.00 0.00 32.46 30.17 3i8g n ARG 42 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3i8g n LYS 43 N 0.16 -1.87 -0.18 5.56 4.01 -0.82 -4.71 118.16 120.31 3i8g n LYS 43 Ca 0.11 0.04 0.30 0.00 -0.51 0.00 0.00 58.31 58.25 3i8g n LYS 43 Cb 0.47 -3.61 0.68 0.00 -0.51 0.00 0.00 35.03 32.06 3i8g n LYS 43 CO 0.00 0.00 0.00 1.79 -1.11 0.00 0.00 177.40 178.08 3i8g h THR 44 N -0.27 0.27 -3.71 -0.18 1.35 -1.93 -3.40 112.91 105.04 3i8g h THR 44 Ca -0.18 0.00 -0.32 0.00 -0.55 0.00 0.00 66.41 65.36 3i8g h THR 44 Cb 0.91 0.37 -0.18 0.00 -1.73 0.00 0.00 68.15 67.52 3i8g h THR 44 CO 0.28 0.00 -0.73 0.42 -0.25 0.00 0.00 175.52 175.24 3i8g s THR 45 N -4.71 0.94 -1.22 6.82 -4.23 -1.26 -5.00 115.64 106.98 3i8g s THR 45 Ca -0.04 -1.67 0.00 0.00 -1.18 0.00 0.00 61.69 58.80 3i8g s THR 45 Cb 0.19 -1.40 0.00 0.00 1.34 0.00 0.00 72.50 72.63 3i8g s THR 45 CO 0.65 -0.58 0.55 -0.81 -0.54 0.00 0.00 174.62 173.89 3i8g n PRO 46 N 0.50 0.00 -3.44 3.99 -0.04 -1.26 -2.78 135.00 131.96 3i8g n PRO 46 Ca -0.16 0.13 -0.26 0.00 -0.04 0.00 0.00 63.50 63.17 3i8g n PRO 46 Cb 0.58 -1.55 -0.09 0.00 -0.04 0.00 0.00 33.50 32.41 3i8g n PRO 46 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 3i8g n ASP 47 N -1.05 2.13 0.02 3.54 8.00 -1.26 -4.86 116.55 123.07 3i8g n ASP 47 Ca 0.00 -3.07 0.11 0.00 0.71 0.00 0.00 54.79 52.54 3i8g n ASP 47 Cb 0.05 -0.66 -0.10 0.00 -0.02 0.00 0.00 41.12 40.38 3i8g n ASP 47 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 3i8g n TRP 48 N 1.44 0.24 -3.83 1.24 4.27 -1.12 -4.84 117.44 114.84 3i8g n TRP 48 Ca 0.26 0.07 -0.28 0.00 -3.89 0.00 0.00 57.50 53.66 3i8g n TRP 48 Cb 0.44 -0.55 -0.16 0.00 -1.36 0.00 0.00 31.31 29.68 3i8g n TRP 48 CO 0.00 0.00 0.00 -1.17 -2.29 0.00 0.00 177.69 174.23 3i8g s LEU 49 N -4.49 1.50 -0.06 5.67 2.96 -1.26 0.10 118.68 123.10 3i8g s LEU 49 Ca -0.04 -0.73 -0.02 0.00 -0.22 0.00 0.00 54.13 53.13 3i8g s LEU 49 Cb 0.13 -0.80 0.03 0.00 0.50 0.00 0.00 46.19 46.06 3i8g s LEU 49 CO 0.87 -0.23 0.03 -0.75 -1.32 0.00 0.00 176.35 174.94 3i8g s LYS 50 N 1.71 0.32 0.35 1.98 2.36 -1.14 -5.05 119.74 120.27 3i8g s LYS 50 Ca -0.00 0.22 0.07 0.00 -2.55 0.00 0.00 55.97 53.71 3i8g s LYS 50 Cb -0.16 -0.78 -0.07 0.00 -1.05 0.00 0.00 37.83 35.77 3i8g s LYS 50 CO -0.07 -0.31 -0.03 0.08 1.55 0.00 0.00 175.35 176.56 3i8g s VAL 51 N 2.04 1.93 -0.56 4.02 1.01 -1.26 -1.64 120.40 125.94 3i8g s VAL 51 Ca 0.05 -2.09 0.06 0.00 0.00 0.00 0.00 61.98 59.99 3i8g s VAL 51 Cb -0.12 -2.76 0.33 0.00 0.00 0.00 0.00 36.38 33.83 3i8g s VAL 51 CO -0.04 -0.12 0.90 -0.67 0.00 0.00 0.00 175.10 175.16 3i8g n ASP 52 N -0.81 3.94 -0.15 3.32 4.64 0.83 -4.93 116.55 123.38 3i8g n ASP 52 Ca -0.05 -3.57 0.11 0.00 -1.38 0.00 0.00 54.79 49.90 3i8g n ASP 52 Cb 0.65 -0.58 0.21 0.00 -1.04 0.00 0.00 41.12 40.36 3i8g n ASP 52 CO 0.00 0.00 0.00 1.33 -0.82 0.00 0.00 177.20 177.71 3i8g n VAL 53 N -0.04 -0.19 -0.10 5.18 0.24 -1.26 -0.12 118.33 122.04 3i8g n VAL 53 Ca 0.30 0.97 -0.09 0.00 -2.04 0.00 0.00 64.34 63.48 3i8g n VAL 53 Cb 0.42 -1.50 -0.06 0.00 -1.47 0.00 0.00 33.84 31.23 3i8g n VAL 53 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 3i8g h GLU 54 N 0.00 -0.22 0.03 7.34 4.39 -1.96 0.53 114.58 124.68 3i8g h GLU 54 Ca 0.34 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 60.05 3i8g h GLU 54 Cb 0.83 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.53 3i8g h GLU 54 CO -0.39 -0.15 -0.01 0.00 -1.16 0.00 0.00 179.01 177.30 3i8g h ARG 55 N -0.23 -0.03 -0.98 2.33 2.47 -0.93 -2.44 114.38 114.57 3i8g h ARG 55 Ca 0.05 0.00 0.33 0.00 -1.26 0.00 0.00 59.98 59.11 3i8g h ARG 55 Cb 0.36 0.01 -0.17 0.00 -1.65 0.00 0.00 29.97 28.52 3i8g h ARG 55 CO -0.39 0.15 0.35 0.00 0.56 0.00 0.00 179.97 180.64 3i8g h ALA 56 N 0.75 1.71 -0.96 0.04 0.00 -0.96 0.34 119.26 120.19 3i8g h ALA 56 Ca -0.00 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3i8g h ALA 56 Cb 0.20 0.38 0.00 0.00 0.00 0.00 0.00 17.79 18.37 3i8g h ALA 56 CO 0.01 -0.72 0.00 0.54 0.00 0.00 0.00 179.25 179.08 3i8g n ARG 57 N -5.29 0.00 -0.28 0.00 5.12 0.18 -2.20 116.66 114.19 3i8g n ARG 57 Ca 0.30 0.55 -0.06 0.00 -1.93 0.00 0.00 57.85 56.71 3i8g n ARG 57 Cb 1.00 -1.34 -0.05 0.00 -1.16 0.00 0.00 32.46 30.91 3i8g n ARG 57 CO 0.00 0.00 0.00 0.98 -1.93 0.00 0.00 177.63 176.68 3i8g n TYR 58 N -1.87 -0.22 0.14 -1.55 4.19 0.11 0.12 117.16 118.08 3i8g n TYR 58 Ca 0.00 0.83 0.15 0.00 3.31 0.00 0.00 57.90 62.19 3i8g n TYR 58 Cb 0.00 -0.60 0.70 0.00 0.49 0.00 0.00 39.34 39.94 3i8g n TYR 58 CO 0.00 0.00 0.00 -1.49 0.91 0.00 0.00 176.86 176.28 3i8g h TRP 59 N 0.00 0.00 0.12 2.98 4.06 -1.27 0.40 115.95 122.24 3i8g h TRP 59 Ca 0.14 0.00 -0.27 0.00 2.06 0.00 0.00 58.89 60.81 3i8g h TRP 59 Cb 0.30 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.47 3i8g h TRP 59 CO -0.66 0.00 -1.23 -0.07 -3.56 0.00 0.00 178.44 172.91 3i8g h LEU 60 N 0.00 0.41 -0.16 -4.49 3.38 0.14 -3.17 115.31 111.42 3i8g h LEU 60 Ca 0.12 -0.44 -0.01 0.00 0.09 0.00 0.00 57.88 57.65 3i8g h LEU 60 Cb 0.53 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 3i8g h LEU 60 CO -0.00 1.34 0.08 0.77 0.09 0.00 0.00 178.44 180.72 3i8g h SER 61 N 0.07 0.21 -0.14 -0.43 4.64 0.27 -1.83 113.55 116.34 3i8g h SER 61 Ca -0.13 -0.11 -0.04 0.00 -0.47 0.00 0.00 61.79 61.04 3i8g h SER 61 Cb 1.96 -0.05 -0.02 0.00 -0.31 0.00 0.00 62.40 63.98 3i8g h SER 61 CO 0.20 0.26 0.05 1.33 -0.87 0.00 0.00 176.83 177.80 3i8g n VAL 62 N -4.90 0.86 -0.34 0.95 0.24 0.60 -4.94 118.33 110.81 3i8g n VAL 62 Ca -0.04 -0.31 0.00 0.00 -2.04 0.00 0.00 64.34 61.94 3i8g n VAL 62 Cb 0.09 -0.61 0.00 0.00 -1.47 0.00 0.00 33.84 31.85 3i8g n VAL 62 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3i8g n GLY 63 N 0.14 -3.61 0.00 7.63 0.00 -0.69 -5.03 105.19 103.63 3i8g n GLY 63 Ca 0.08 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.21 3i8g n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i8g n ALA 64 N -0.37 0.00 -2.07 4.61 0.00 -1.20 -4.68 120.51 116.80 3i8g n ALA 64 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 3i8g n ALA 64 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 3i8g n ALA 64 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3i8g s GLN 65 N 0.00 4.35 -0.05 0.00 -1.52 -1.23 -4.64 119.66 116.56 3i8g s GLN 65 Ca 0.00 2.08 -0.05 0.00 -1.95 0.00 0.00 55.36 55.44 3i8g s GLN 65 Cb 0.00 -3.21 -0.04 0.00 -0.22 0.00 0.00 33.01 29.54 3i8g s GLN 65 CO 0.00 -0.34 0.18 -1.25 -0.25 0.00 0.00 175.29 173.63 3i8g s PRO 66 N 0.38 3.47 0.46 2.91 0.04 -1.26 -2.66 135.00 138.33 3i8g s PRO 66 Ca 0.60 -0.20 -0.24 0.00 0.04 0.00 0.00 61.00 61.20 3i8g s PRO 66 Cb -0.37 -3.14 -0.08 0.00 0.04 0.00 0.00 34.50 30.95 3i8g s PRO 66 CO 0.35 0.72 1.24 2.41 0.04 0.00 0.00 177.00 181.76 3i8g n THR 67 N 1.42 2.87 -0.09 1.26 -1.04 -0.04 -4.66 114.28 114.00 3i8g n THR 67 Ca -0.15 -0.50 -0.07 0.00 -2.04 0.00 0.00 64.05 61.29 3i8g n THR 67 Cb 0.54 -1.53 -0.00 0.00 -1.82 0.00 0.00 70.33 67.52 3i8g n THR 67 CO 0.00 0.00 0.00 0.44 -0.64 0.00 0.00 175.07 174.87 3i8g h ASP 68 N 1.80 -0.71 -0.62 8.00 3.32 -1.97 0.61 116.42 126.85 3i8g h ASP 68 Ca -0.48 0.15 0.16 0.00 0.02 0.00 0.00 57.03 56.87 3i8g h ASP 68 Cb 1.30 0.36 -0.03 0.00 0.22 0.00 0.00 39.33 41.18 3i8g h ASP 68 CO 0.58 -0.25 0.44 0.74 -1.72 0.00 0.00 179.24 179.03 3i8g h THR 69 N -0.18 0.75 0.00 0.35 2.02 -1.97 0.27 112.91 114.16 3i8g h THR 69 Ca 0.17 -0.05 -0.22 0.00 0.77 0.00 0.00 66.41 67.08 3i8g h THR 69 Cb 0.43 0.60 0.00 0.00 -1.74 0.00 0.00 68.15 67.44 3i8g h THR 69 CO -0.43 0.02 -0.94 0.00 0.37 0.00 0.00 175.52 174.54 3i8g h ALA 70 N 1.70 0.38 0.31 6.16 0.00 -0.32 -2.56 119.26 124.92 3i8g h ALA 70 Ca 0.30 -0.71 -0.02 0.00 0.00 0.00 0.00 54.91 54.48 3i8g h ALA 70 Cb 1.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3i8g h ALA 70 CO -0.04 0.83 -0.15 0.00 0.00 0.00 0.00 179.25 179.89 3i8g h ARG 71 N 0.21 -0.40 -0.80 0.00 3.08 0.32 0.28 114.38 117.06 3i8g h ARG 71 Ca -0.08 0.03 0.17 0.00 0.07 0.00 0.00 59.98 60.17 3i8g h ARG 71 Cb 1.58 0.09 -0.11 0.00 0.08 0.00 0.00 29.97 31.61 3i8g h ARG 71 CO 0.16 -0.18 0.30 -0.09 -1.07 0.00 0.00 179.97 179.08 3i8g h ARG 72 N -0.55 0.38 -0.03 0.04 1.12 -1.04 1.11 114.38 115.40 3i8g h ARG 72 Ca -0.04 -0.02 -0.01 0.00 -1.11 0.00 0.00 59.98 58.79 3i8g h ARG 72 Cb 0.41 -0.09 -0.00 0.00 -0.01 0.00 0.00 29.97 30.28 3i8g h ARG 72 CO 0.07 0.25 -0.02 -0.07 -3.11 0.00 0.00 179.97 177.09 3i8g h LEU 73 N 0.39 0.08 -1.00 3.80 3.38 -1.15 -2.40 115.31 118.40 3i8g h LEU 73 Ca 0.46 -0.46 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3i8g h LEU 73 Cb 0.77 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 3i8g h LEU 73 CO -0.47 0.51 0.12 -0.07 0.09 0.00 0.00 178.44 178.62 3i8g h LEU 74 N -0.36 0.79 0.37 1.67 3.38 0.36 0.19 115.31 121.71 3i8g h LEU 74 Ca 0.01 -0.15 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 3i8g h LEU 74 Cb 0.49 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.00 3i8g h LEU 74 CO 0.01 0.78 -0.46 -0.09 0.09 0.00 0.00 178.44 178.77 3i8g h ARG 75 N 0.81 -0.83 -0.23 1.13 2.43 0.13 0.22 114.38 118.03 3i8g h ARG 75 Ca 0.18 0.06 0.06 0.00 -0.81 0.00 0.00 59.98 59.46 3i8g h ARG 75 Cb 0.32 0.19 -0.07 0.00 -0.42 0.00 0.00 29.97 29.99 3i8g h ARG 75 CO 0.00 -0.56 -0.22 0.37 -1.51 0.00 0.00 179.97 178.06 3i8g h GLN 76 N -0.86 -0.22 -0.00 0.20 4.15 -1.10 0.87 115.11 118.13 3i8g h GLN 76 Ca -0.03 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.40 3i8g h GLN 76 Cb 0.79 0.05 -0.00 0.00 0.21 0.00 0.00 27.48 28.53 3i8g h GLN 76 CO -0.11 -0.15 0.44 0.00 -1.93 0.00 0.00 178.83 177.08 3i8g h ALA 77 N 0.84 1.44 -3.35 3.38 0.00 0.26 -3.45 119.26 118.38 3i8g h ALA 77 Ca 0.13 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 3i8g h ALA 77 Cb 0.43 0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.24 3i8g h ALA 77 CO -0.36 -0.44 -0.07 0.41 0.00 0.00 0.00 179.25 178.78 3i8g n GLY 78 N -1.26 0.20 0.02 0.00 0.00 0.30 -4.94 105.19 99.50 3i8g n GLY 78 Ca -0.02 -0.13 0.01 0.00 0.00 0.00 0.00 46.02 45.87 3i8g n GLY 78 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i8g n VAL 79 N -1.49 0.24 -0.01 1.61 0.31 -0.93 -4.78 118.33 113.29 3i8g n VAL 79 Ca -0.01 -0.26 -0.00 0.00 -0.01 0.00 0.00 64.34 64.07 3i8g n VAL 79 Cb 0.51 -0.19 -0.00 0.00 -0.91 0.00 0.00 33.84 33.25 3i8g n VAL 79 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 3i8g h PHE 80 N 0.00 0.00 -0.28 3.52 0.05 -1.83 -3.47 116.94 114.93 3i8g h PHE 80 Ca -0.10 0.00 -0.21 0.00 3.82 0.00 0.00 57.97 61.49 3i8g h PHE 80 Cb 0.88 0.00 0.02 0.00 2.00 0.00 0.00 35.95 38.85 3i8g h PHE 80 CO 0.00 0.00 -0.05 -2.13 -0.18 0.00 0.00 178.31 175.95 3i8g n ARG 81 N -2.45 0.00 -0.03 1.51 0.63 -1.26 -4.93 116.66 110.13 3i8g n ARG 81 Ca -0.00 0.00 -0.04 0.00 -0.92 0.00 0.00 57.85 56.89 3i8g n ARG 81 Cb 0.02 -0.36 -0.03 0.00 0.45 0.00 0.00 32.46 32.53 3i8g n ARG 81 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3i8g n GLN 82 N 0.36 1.31 0.00 -0.14 0.00 -1.26 -5.09 117.38 112.56 3i8g n GLN 82 Ca 0.05 0.02 0.00 0.00 0.00 0.00 0.00 57.00 57.08 3i8g n GLN 82 Cb 0.04 -1.13 0.00 0.00 0.00 0.00 0.00 30.24 29.15 3i8g n GLN 82 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.06 177.45 3i8g n GLU 83 N -2.50 0.00 0.00 2.61 -0.58 -1.26 -5.26 120.64 113.66 3i8g n GLU 83 Ca -0.10 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.64 3i8g n GLU 83 Cb 0.64 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.51 3i8g n GLU 83 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65