#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bn0 s VAL 3 N 0.00 4.17 0.08 0.00 1.01 -1.26 -2.44 120.40 121.96 3bn0 s VAL 3 Ca 0.00 1.47 0.01 0.00 0.00 0.00 0.00 61.98 63.46 3bn0 s VAL 3 Cb 0.00 -3.94 -0.04 0.00 0.00 0.00 0.00 36.38 32.40 3bn0 s VAL 3 CO 0.00 -0.05 -0.06 -0.13 0.00 0.00 0.00 175.10 174.86 3bn0 s ARG 4 N 2.79 0.74 -0.25 2.72 0.52 0.62 -4.07 118.95 122.03 3bn0 s ARG 4 Ca 0.57 -1.23 -0.15 0.00 -0.52 0.00 0.00 55.73 54.40 3bn0 s ARG 4 Cb -0.25 -0.13 -0.04 0.00 0.52 0.00 0.00 34.95 35.05 3bn0 s ARG 4 CO 0.20 -0.03 0.38 0.42 0.02 0.00 0.00 175.30 176.30 3bn0 s ILE 5 N -3.35 5.18 0.33 1.52 1.01 0.10 -1.85 121.20 124.14 3bn0 s ILE 5 Ca 0.08 0.61 -0.02 0.00 0.00 0.00 0.00 60.65 61.32 3bn0 s ILE 5 Cb 0.04 -3.71 0.01 0.00 0.01 0.00 0.00 42.46 38.81 3bn0 s ILE 5 CO -0.05 0.18 0.47 -2.11 0.00 0.00 0.00 174.94 173.43 3bn0 n ARG 6 N 5.09 0.67 -3.87 2.79 1.85 -0.58 -1.32 116.66 121.30 3bn0 n ARG 6 Ca -0.08 -2.55 -0.35 0.00 -1.00 0.00 0.00 57.85 53.87 3bn0 n ARG 6 Cb 0.51 2.49 -0.05 0.00 -1.05 0.00 0.00 32.46 34.35 3bn0 n ARG 6 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 3bn0 s LEU 7 N 0.00 4.38 -0.02 2.89 1.43 -1.26 -0.72 118.68 125.38 3bn0 s LEU 7 Ca 0.26 0.45 0.04 0.00 -1.03 0.00 0.00 54.13 53.85 3bn0 s LEU 7 Cb -0.01 -2.34 -0.01 0.00 0.03 0.00 0.00 46.19 43.87 3bn0 s LEU 7 CO 0.19 0.34 -0.15 0.00 0.23 0.00 0.00 176.35 176.96 3bn0 s ALA 8 N -1.16 1.31 0.47 4.21 0.00 -0.28 -4.95 121.76 121.36 3bn0 s ALA 8 Ca 0.21 -0.63 -0.23 0.00 0.00 0.00 0.00 51.96 51.31 3bn0 s ALA 8 Cb -0.12 -0.39 -0.07 0.00 0.00 0.00 0.00 23.12 22.54 3bn0 s ALA 8 CO 0.11 0.28 1.20 0.21 0.00 0.00 0.00 175.76 177.56 3bn0 s LYS 9 N -0.14 3.65 -0.09 0.00 2.20 -1.26 -0.98 119.74 123.11 3bn0 s LYS 9 Ca 0.01 1.87 -0.31 0.00 -0.36 0.00 0.00 55.97 57.19 3bn0 s LYS 9 Cb -0.08 -2.39 0.09 0.00 -1.51 0.00 0.00 37.83 33.94 3bn0 s LYS 9 CO 0.00 -0.67 0.80 0.12 -0.36 0.00 0.00 175.35 175.24 3bn0 s PHE 10 N -1.49 -0.55 0.00 4.03 5.36 0.11 -4.82 117.98 120.62 3bn0 s PHE 10 Ca 0.65 0.94 0.00 0.00 -0.96 0.00 0.00 56.93 57.56 3bn0 s PHE 10 Cb -0.31 0.43 0.00 0.00 -0.34 0.00 0.00 43.02 42.80 3bn0 s PHE 10 CO 0.37 -0.51 0.00 0.41 -1.46 0.00 0.00 175.22 174.03 3bn0 n GLY 11 N 0.84 -0.29 3.09 13.12 0.00 -1.26 -0.18 105.19 120.50 3bn0 n GLY 11 Ca -0.16 -1.28 -0.08 0.00 0.00 0.00 0.00 46.02 44.51 3bn0 n GLY 11 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3bn0 s ARG 12 N 0.00 0.61 0.11 1.61 0.52 -0.73 -4.87 118.95 116.21 3bn0 s ARG 12 Ca 0.00 -1.17 -0.35 0.00 -0.52 0.00 0.00 55.73 53.69 3bn0 s ARG 12 Cb 0.00 0.13 -0.17 0.00 0.52 0.00 0.00 34.95 35.43 3bn0 s ARG 12 CO 0.00 -0.09 1.14 1.17 0.02 0.00 0.00 175.30 177.54 3bn0 n LYS 13 N 0.25 0.83 0.00 3.54 4.81 -1.26 -0.59 118.16 125.74 3bn0 n LYS 13 Ca -0.15 0.30 0.00 0.00 -0.87 0.00 0.00 58.31 57.59 3bn0 n LYS 13 Cb 0.60 -1.80 0.00 0.00 0.02 0.00 0.00 35.03 33.86 3bn0 n LYS 13 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3bn0 n HIS 14 N 1.67 0.00 -3.24 5.64 8.25 -1.26 -4.79 115.22 121.49 3bn0 n HIS 14 Ca 0.17 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.39 3bn0 n HIS 14 Cb 0.20 -0.26 -0.08 0.00 1.12 0.00 0.00 29.99 30.97 3bn0 n HIS 14 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3bn0 n HIS 15 N -1.87 -0.13 -2.34 4.41 8.25 0.25 -5.08 115.22 118.72 3bn0 n HIS 15 Ca 0.00 -3.58 -0.36 0.00 -0.26 0.00 0.00 57.72 53.52 3bn0 n HIS 15 Cb 0.00 -0.29 -0.02 0.00 1.12 0.00 0.00 29.99 30.81 3bn0 n HIS 15 CO 0.00 0.00 0.00 -1.25 0.64 0.00 0.00 176.34 175.73 3bn0 s PRO 16 N -1.11 3.76 -0.01 -0.41 0.04 -0.80 -1.77 135.00 134.70 3bn0 s PRO 16 Ca 0.35 1.66 0.03 0.00 0.04 0.00 0.00 61.00 63.08 3bn0 s PRO 16 Cb 0.15 -2.33 -0.01 0.00 0.04 0.00 0.00 34.50 32.36 3bn0 s PRO 16 CO -0.12 -0.52 -0.10 0.42 0.04 0.00 0.00 177.00 176.72 3bn0 s ILE 17 N -1.65 0.81 -0.17 0.56 -1.09 0.75 -4.37 121.20 116.04 3bn0 s ILE 17 Ca 0.65 -0.43 0.01 0.00 -2.23 0.00 0.00 60.65 58.65 3bn0 s ILE 17 Cb -0.25 -0.69 0.02 0.00 -1.58 0.00 0.00 42.46 39.95 3bn0 s ILE 17 CO 0.31 0.24 -0.20 -0.31 -1.23 0.00 0.00 174.94 173.75 3bn0 s TYR 18 N -0.15 2.71 0.09 3.97 1.51 -0.67 0.05 117.35 124.87 3bn0 s TYR 18 Ca 0.02 -1.59 -0.30 0.00 -1.01 0.00 0.00 57.07 54.20 3bn0 s TYR 18 Cb -0.05 -1.88 -0.05 0.00 -0.11 0.00 0.00 41.96 39.86 3bn0 s TYR 18 CO -0.00 -0.78 1.01 1.03 -1.11 0.00 0.00 175.55 175.70 3bn0 s ARG 19 N 1.27 4.62 -0.31 -0.62 1.81 -0.16 -1.10 118.95 124.47 3bn0 s ARG 19 Ca 0.04 1.52 -0.25 0.00 -1.72 0.00 0.00 55.73 55.33 3bn0 s ARG 19 Cb -0.13 -3.38 0.00 0.00 -0.45 0.00 0.00 34.95 31.00 3bn0 s ARG 19 CO -0.12 0.08 0.85 0.42 -0.68 0.00 0.00 175.30 175.85 3bn0 s ILE 20 N 0.30 4.73 0.26 1.52 1.01 0.01 -1.13 121.20 127.90 3bn0 s ILE 20 Ca 0.50 1.29 0.10 0.00 0.00 0.00 0.00 60.65 62.54 3bn0 s ILE 20 Cb -0.24 -4.20 -0.05 0.00 0.01 0.00 0.00 42.46 37.97 3bn0 s ILE 20 CO 0.30 -0.30 -0.17 0.68 0.00 0.00 0.00 174.94 175.45 3bn0 s VAL 21 N 3.10 2.21 -0.24 2.92 -7.23 0.10 -0.13 120.40 121.12 3bn0 s VAL 21 Ca 0.35 -2.33 -0.08 0.00 -1.81 0.00 0.00 61.98 58.11 3bn0 s VAL 21 Cb -0.14 -2.23 -0.04 0.00 0.56 0.00 0.00 36.38 34.54 3bn0 s VAL 21 CO 0.13 -0.46 0.09 -0.69 -0.31 0.00 0.00 175.10 173.86 3bn0 s VAL 22 N -2.68 4.62 0.07 1.32 1.01 -0.07 -1.52 120.40 123.15 3bn0 s VAL 22 Ca 0.28 -0.07 -0.08 0.00 0.00 0.00 0.00 61.98 62.10 3bn0 s VAL 22 Cb -0.03 -3.15 -0.00 0.00 0.00 0.00 0.00 36.38 33.20 3bn0 s VAL 22 CO 0.12 0.36 0.17 0.00 0.00 0.00 0.00 175.10 175.75 3bn0 s MET 23 N 1.28 0.79 -0.18 2.72 0.23 -0.77 -0.64 119.30 122.74 3bn0 s MET 23 Ca 0.05 -0.91 -0.05 0.00 -1.03 0.00 0.00 55.69 53.75 3bn0 s MET 23 Cb -0.15 0.32 -0.03 0.00 -1.53 0.00 0.00 34.83 33.44 3bn0 s MET 23 CO 0.04 -0.24 0.01 0.34 -2.03 0.00 0.00 175.02 173.14 3bn0 s ASP 24 N -2.70 5.08 -0.32 -1.18 -1.08 -1.26 -0.28 116.67 114.94 3bn0 s ASP 24 Ca 0.03 -0.08 -0.14 0.00 -0.52 0.00 0.00 52.55 51.83 3bn0 s ASP 24 Cb 0.04 -1.85 -0.15 0.00 -1.46 0.00 0.00 42.92 39.49 3bn0 s ASP 24 CO -0.09 0.14 1.56 0.00 0.52 0.00 0.00 175.17 177.29 3bn0 n ALA 25 N 3.74 2.08 -0.31 3.66 0.00 -1.02 -4.98 120.51 123.68 3bn0 n ALA 25 Ca -0.17 -1.79 0.00 0.00 0.00 0.00 0.00 53.44 51.48 3bn0 n ALA 25 Cb 0.52 -3.18 0.00 0.00 0.00 0.00 0.00 19.45 16.80 3bn0 n ALA 25 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3bn0 n LYS 32 N 6.11 0.00 -3.90 0.00 4.81 -1.26 -4.85 118.16 119.07 3bn0 n LYS 32 Ca 0.31 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.66 3bn0 n LYS 32 Cb 0.22 0.00 -0.09 0.00 0.02 0.00 0.00 35.03 35.19 3bn0 n LYS 32 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 3bn0 s TYR 33 N 0.00 0.15 0.16 5.64 4.12 -1.26 -5.03 117.35 121.14 3bn0 s TYR 33 Ca 0.00 -0.44 -0.06 0.00 0.02 0.00 0.00 57.07 56.59 3bn0 s TYR 33 Cb 0.00 -0.10 0.03 0.00 -1.52 0.00 0.00 41.96 40.37 3bn0 s TYR 33 CO 0.00 -0.40 1.46 0.82 0.02 0.00 0.00 175.55 177.46 3bn0 h ILE 34 N 3.53 1.30 -2.39 2.71 2.04 -1.26 -3.47 117.51 119.98 3bn0 h ILE 34 Ca -0.32 -1.78 -0.00 0.00 1.00 0.00 0.00 64.86 63.75 3bn0 h ILE 34 Cb 1.19 1.73 -0.16 0.00 -0.74 0.00 0.00 36.82 38.83 3bn0 h ILE 34 CO 0.50 0.56 0.29 -0.62 0.00 0.00 0.00 178.15 178.88 3bn0 s ASP 35 N -6.94 -0.55 -0.14 1.72 3.68 -1.17 -4.99 116.67 108.29 3bn0 s ASP 35 Ca -0.09 0.29 -0.01 0.00 2.13 0.00 0.00 52.55 54.88 3bn0 s ASP 35 Cb 0.11 0.51 -0.01 0.00 -1.45 0.00 0.00 42.92 42.08 3bn0 s ASP 35 CO 0.86 -0.72 -0.12 -0.63 0.13 0.00 0.00 175.17 174.69 3bn0 s ILE 36 N -2.49 3.12 -0.87 4.11 1.01 -1.26 -0.89 121.20 123.93 3bn0 s ILE 36 Ca -0.03 -0.63 0.22 0.00 0.00 0.00 0.00 60.65 60.20 3bn0 s ILE 36 Cb -0.01 -2.32 -0.22 0.00 0.01 0.00 0.00 42.46 39.93 3bn0 s ILE 36 CO -0.03 0.52 0.90 0.18 0.00 0.00 0.00 174.94 176.51 3bn0 n LEU 37 N 3.61 0.82 0.00 2.97 4.77 0.81 -4.83 117.00 125.16 3bn0 n LEU 37 Ca -0.18 -0.37 0.00 0.00 -0.03 0.00 0.00 56.01 55.42 3bn0 n LEU 37 Cb 0.53 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 3bn0 n LEU 37 CO 0.31 0.20 0.00 0.61 -1.33 0.00 0.00 177.39 177.18 3bn0 n GLY 38 N 1.46 -1.52 2.90 -0.72 0.00 -1.20 -1.35 105.19 104.77 3bn0 n GLY 38 Ca 0.03 -1.52 -0.19 0.00 0.00 0.00 0.00 46.02 44.34 3bn0 n GLY 38 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3bn0 s THR 39 N -1.82 0.50 -0.02 2.61 2.01 0.15 -0.81 115.64 118.26 3bn0 s THR 39 Ca 0.00 -0.14 0.04 0.00 0.31 0.00 0.00 61.69 61.90 3bn0 s THR 39 Cb 0.00 -0.51 -0.01 0.00 0.01 0.00 0.00 72.50 71.99 3bn0 s THR 39 CO 0.00 0.20 -0.13 -0.47 -0.69 0.00 0.00 174.62 173.53 3bn0 s TYR 40 N 0.70 1.19 -0.29 4.92 6.14 -0.26 -0.57 117.35 129.18 3bn0 s TYR 40 Ca -0.09 -0.25 -0.02 0.00 0.64 0.00 0.00 57.07 57.35 3bn0 s TYR 40 Cb -0.12 -0.78 0.04 0.00 0.42 0.00 0.00 41.96 41.52 3bn0 s TYR 40 CO 0.00 -0.05 -0.01 0.34 0.64 0.00 0.00 175.55 176.48 3bn0 s ASP 41 N -0.18 4.82 0.36 4.32 2.15 -0.38 -1.67 116.67 126.08 3bn0 s ASP 41 Ca 0.03 -1.19 0.19 0.00 0.43 0.00 0.00 52.55 52.00 3bn0 s ASP 41 Cb -0.06 -1.71 0.48 0.00 -0.30 0.00 0.00 42.92 41.32 3bn0 s ASP 41 CO -0.00 -0.24 1.63 1.55 -0.17 0.00 0.00 175.17 177.94 3bn0 h PRO 42 N 8.01 0.00 0.08 4.34 0.13 -1.87 0.14 132.00 142.83 3bn0 h PRO 42 Ca -0.23 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.89 3bn0 h PRO 42 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 3bn0 h PRO 42 CO 0.54 0.37 -0.04 0.87 -0.23 0.00 0.00 178.00 179.52 3bn0 h LYS 43 N 0.00 -0.10 0.00 0.86 1.79 -1.94 -3.30 116.57 113.88 3bn0 h LYS 43 Ca -0.00 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 3bn0 h LYS 43 Cb 1.07 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.74 3bn0 h LYS 43 CO 0.05 0.46 -0.23 0.54 -1.08 0.00 0.00 179.45 179.18 3bn0 n ARG 44 N -4.81 0.14 -3.48 3.15 5.12 -1.24 -4.95 116.66 110.58 3bn0 n ARG 44 Ca -0.08 0.08 -0.19 0.00 -1.93 0.00 0.00 57.85 55.73 3bn0 n ARG 44 Cb 0.30 -1.63 0.09 0.00 -1.16 0.00 0.00 32.46 30.06 3bn0 n ARG 44 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 3bn0 n LYS 45 N -1.85 -7.00 -4.26 5.56 5.02 0.46 -5.02 118.16 111.07 3bn0 n LYS 45 Ca 0.05 0.84 -0.21 0.00 -2.02 0.00 0.00 58.31 56.98 3bn0 n LYS 45 Cb 0.39 -5.87 -0.12 0.00 -0.02 0.00 0.00 35.03 29.41 3bn0 n LYS 45 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3bn0 s VAL 46 N -3.35 1.51 -0.40 -0.18 -7.23 -0.96 -4.97 120.40 104.82 3bn0 s VAL 46 Ca 0.17 -1.59 -0.20 0.00 -1.81 0.00 0.00 61.98 58.55 3bn0 s VAL 46 Cb -0.07 -1.49 0.01 0.00 0.56 0.00 0.00 36.38 35.39 3bn0 s VAL 46 CO 0.73 -0.22 0.61 -0.76 -0.31 0.00 0.00 175.10 175.15 3bn0 s LEU 47 N -2.12 4.42 0.05 1.32 1.43 -1.26 -1.25 118.68 121.27 3bn0 s LEU 47 Ca 0.07 -0.16 -0.29 0.00 -1.03 0.00 0.00 54.13 52.71 3bn0 s LEU 47 Cb -0.08 -2.71 -0.18 0.00 0.03 0.00 0.00 46.19 43.25 3bn0 s LEU 47 CO 0.04 -0.67 1.48 0.40 0.23 0.00 0.00 176.35 177.83 3bn0 h ILE 48 N 5.77 0.45 -4.07 -0.59 2.04 -1.20 -3.44 117.51 116.46 3bn0 h ILE 48 Ca -0.26 -0.18 -0.51 0.00 1.00 0.00 0.00 64.86 64.91 3bn0 h ILE 48 Cb 1.11 0.53 -0.25 0.00 -0.74 0.00 0.00 36.82 37.47 3bn0 h ILE 48 CO 0.85 0.03 -0.82 0.20 0.00 0.00 0.00 178.15 178.42 3bn0 s ASN 49 N -4.64 2.09 -0.02 1.72 0.02 -1.16 -4.95 114.94 108.00 3bn0 s ASN 49 Ca -0.16 -0.52 -0.03 0.00 -1.02 0.00 0.00 52.86 51.13 3bn0 s ASN 49 Cb 0.03 -0.15 0.00 0.00 0.02 0.00 0.00 41.25 41.16 3bn0 s ASN 49 CO 0.58 0.08 0.08 0.54 0.02 0.00 0.00 177.10 178.40 3bn0 s VAL 50 N -0.89 0.03 -0.56 1.60 0.11 -1.26 0.32 120.40 119.75 3bn0 s VAL 50 Ca 0.04 -0.27 0.04 0.00 -2.93 0.00 0.00 61.98 58.87 3bn0 s VAL 50 Cb -0.09 -0.20 0.15 0.00 -1.53 0.00 0.00 36.38 34.71 3bn0 s VAL 50 CO 0.02 -0.15 0.34 -0.31 -3.33 0.00 0.00 175.10 171.67 3bn0 s TYR 51 N -0.44 3.03 0.49 1.54 2.02 -0.46 -4.94 117.35 118.59 3bn0 s TYR 51 Ca -0.05 -3.08 0.25 0.00 -0.37 0.00 0.00 57.07 53.82 3bn0 s TYR 51 Cb -0.03 -2.56 1.49 0.00 -0.40 0.00 0.00 41.96 40.46 3bn0 s TYR 51 CO 0.00 -0.69 2.13 -1.35 -1.57 0.00 0.00 175.55 174.07 3bn0 h PRO 52 N 6.14 0.00 -0.37 -1.71 0.11 -1.99 -1.48 132.00 132.71 3bn0 h PRO 52 Ca 0.02 0.00 -0.13 0.00 0.11 0.00 0.00 66.00 66.00 3bn0 h PRO 52 Cb 0.85 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.95 3bn0 h PRO 52 CO 0.65 0.08 -0.28 0.93 -0.21 0.00 0.00 178.00 179.17 3bn0 h GLU 53 N 0.00 0.78 -0.52 1.05 4.39 -1.97 -1.44 114.58 116.86 3bn0 h GLU 53 Ca -0.00 -0.35 -0.10 0.00 0.34 0.00 0.00 59.36 59.26 3bn0 h GLU 53 Cb 0.19 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 3bn0 h GLU 53 CO 0.01 0.97 -0.06 0.87 -1.16 0.00 0.00 179.01 179.64 3bn0 h LYS 54 N 0.67 0.93 -0.01 2.33 1.57 -1.66 -2.62 116.57 117.77 3bn0 h LYS 54 Ca 0.08 -0.31 -0.16 0.00 -1.87 0.00 0.00 60.65 58.39 3bn0 h LYS 54 Cb 0.81 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 33.03 3bn0 h LYS 54 CO 0.07 0.96 -0.74 -0.39 -0.57 0.00 0.00 179.45 178.78 3bn0 h VAL 55 N 0.85 1.49 0.02 0.50 -1.51 -1.24 -2.45 116.25 113.91 3bn0 h VAL 55 Ca 0.15 -2.41 -0.00 0.00 -1.23 0.00 0.00 66.70 63.20 3bn0 h VAL 55 Cb 0.58 2.30 0.00 0.00 -2.13 0.00 0.00 31.29 32.05 3bn0 h VAL 55 CO 0.04 0.70 -0.01 0.50 -1.23 0.00 0.00 177.57 177.56 3bn0 h LYS 56 N 0.06 -0.03 0.16 5.19 3.64 -1.27 -2.18 116.57 122.14 3bn0 h LYS 56 Ca -0.02 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.38 3bn0 h LYS 56 Cb 1.30 0.01 -0.04 0.00 -0.41 0.00 0.00 32.23 33.08 3bn0 h LYS 56 CO 0.10 0.14 -0.50 1.49 -2.27 0.00 0.00 179.45 178.42 3bn0 h GLU 57 N -0.20 -0.73 -0.21 1.90 4.81 -1.42 -1.78 114.58 116.95 3bn0 h GLU 57 Ca -0.00 0.05 -0.12 0.00 -0.13 0.00 0.00 59.36 59.16 3bn0 h GLU 57 Cb 0.19 0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.73 3bn0 h GLU 57 CO 0.01 -0.49 -0.32 -1.49 -0.73 0.00 0.00 179.01 175.99 3bn0 h TRP 58 N -0.76 0.73 -0.93 0.92 4.06 -1.47 -2.36 115.95 116.14 3bn0 h TRP 58 Ca -0.00 -0.25 -0.01 0.00 2.06 0.00 0.00 58.89 60.69 3bn0 h TRP 58 Cb 0.76 -0.14 -0.04 0.00 -1.00 0.00 0.00 29.16 28.73 3bn0 h TRP 58 CO -0.41 0.98 0.55 0.28 -3.56 0.00 0.00 178.44 176.27 3bn0 h VAL 59 N 0.27 1.26 0.00 1.49 2.07 -1.41 -2.40 116.25 117.53 3bn0 h VAL 59 Ca 0.02 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.96 3bn0 h VAL 59 Cb 0.90 -0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 3bn0 h VAL 59 CO 0.07 0.28 0.00 -0.07 0.02 0.00 0.00 177.57 177.87 3bn0 h LEU 60 N 1.28 0.00 0.00 2.57 3.38 -1.27 -2.47 115.31 118.81 3bn0 h LEU 60 Ca 0.33 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.30 3bn0 h LEU 60 Cb -0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.72 3bn0 h LEU 60 CO -0.06 0.00 0.00 0.29 0.09 0.00 0.00 178.44 178.76 3bn0 n LYS 61 N -2.69 0.26 -0.88 1.13 5.02 -0.89 -4.89 118.16 115.21 3bn0 n LYS 61 Ca 0.03 0.12 0.00 0.00 -2.02 0.00 0.00 58.31 56.45 3bn0 n LYS 61 Cb 0.40 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.91 3bn0 n LYS 61 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3bn0 n GLY 62 N -0.04 0.56 3.77 0.72 0.00 -0.93 -5.02 105.19 104.25 3bn0 n GLY 62 Ca 0.08 -0.04 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 3bn0 n GLY 62 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3bn0 s VAL 63 N -2.00 2.71 0.15 1.61 -7.23 -1.20 -4.78 120.40 109.65 3bn0 s VAL 63 Ca 0.00 0.60 -0.30 0.00 -1.81 0.00 0.00 61.98 60.47 3bn0 s VAL 63 Cb 0.00 -3.34 -0.07 0.00 0.56 0.00 0.00 36.38 33.54 3bn0 s VAL 63 CO 0.00 0.06 1.00 -1.61 -0.31 0.00 0.00 175.10 174.24 3bn0 s GLU 64 N -2.40 4.69 -0.14 4.82 2.02 -1.26 -4.64 118.70 121.79 3bn0 s GLU 64 Ca 0.60 1.54 -0.06 0.00 0.02 0.00 0.00 54.97 57.07 3bn0 s GLU 64 Cb -0.36 -3.33 -0.04 0.00 0.10 0.00 0.00 34.13 30.50 3bn0 s GLU 64 CO 0.45 0.21 0.07 -0.51 0.02 0.00 0.00 175.26 175.50 3bn0 s LEU 65 N -0.26 3.93 0.89 1.80 1.02 0.92 0.03 118.68 127.01 3bn0 s LEU 65 Ca 0.47 0.21 -0.10 0.00 0.02 0.00 0.00 54.13 54.73 3bn0 s LEU 65 Cb -0.26 -1.96 0.13 0.00 0.02 0.00 0.00 46.19 44.13 3bn0 s LEU 65 CO 0.32 0.29 1.13 -0.94 0.02 0.00 0.00 176.35 177.17 3bn0 s SER 66 N -0.35 3.18 0.17 2.29 1.04 -0.43 -0.66 113.70 118.93 3bn0 s SER 66 Ca 0.09 2.06 -0.14 0.00 0.48 0.00 0.00 55.95 58.44 3bn0 s SER 66 Cb -0.12 -2.54 0.12 0.00 0.10 0.00 0.00 66.02 63.58 3bn0 s SER 66 CO 0.02 -2.92 1.76 -0.74 0.98 0.00 0.00 173.24 172.34 3bn0 h HIS 67 N -1.74 0.32 0.01 5.02 2.76 -1.93 -1.78 115.15 117.81 3bn0 h HIS 67 Ca -0.44 0.02 -0.21 0.00 -2.20 0.00 0.00 60.37 57.54 3bn0 h HIS 67 Cb 1.26 -0.08 -0.01 0.00 1.55 0.00 0.00 27.41 30.14 3bn0 h HIS 67 CO 0.51 0.13 -0.91 -0.09 -1.30 0.00 0.00 177.93 176.26 3bn0 h ARG 68 N 0.36 0.27 -0.63 5.26 2.43 -1.94 -0.49 114.38 119.64 3bn0 h ARG 68 Ca 0.21 -0.30 -0.01 0.00 -0.81 0.00 0.00 59.98 59.06 3bn0 h ARG 68 Cb 0.18 0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.79 3bn0 h ARG 68 CO -0.19 1.02 0.36 0.00 -1.51 0.00 0.00 179.97 179.64 3bn0 h ALA 69 N 0.88 0.80 -0.13 2.80 0.00 -1.87 -1.73 119.26 120.00 3bn0 h ALA 69 Ca -0.06 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.78 3bn0 h ALA 69 Cb 1.55 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 19.07 3bn0 h ALA 69 CO 0.15 0.31 0.01 -0.22 0.00 0.00 0.00 179.25 179.49 3bn0 h LYS 70 N 0.85 0.05 -0.33 0.00 3.11 -1.19 -2.30 116.57 116.77 3bn0 h LYS 70 Ca 0.22 -0.00 0.04 0.00 -2.81 0.00 0.00 60.65 58.10 3bn0 h LYS 70 Cb 0.02 -0.01 -0.04 0.00 -1.00 0.00 0.00 32.23 31.20 3bn0 h LYS 70 CO -0.04 0.03 0.11 0.00 -2.81 0.00 0.00 179.45 176.75 3bn0 h ALA 71 N 1.11 0.38 -0.02 5.00 0.00 -0.78 0.12 119.26 125.07 3bn0 h ALA 71 Ca 0.06 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.03 3bn0 h ALA 71 Cb 0.07 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 3bn0 h ALA 71 CO -0.10 -0.29 -0.08 0.82 0.00 0.00 0.00 179.25 179.61 3bn0 h ILE 72 N 0.25 0.79 -0.03 0.00 2.04 -1.32 0.05 117.51 119.30 3bn0 h ILE 72 Ca 0.15 0.00 -0.15 0.00 1.00 0.00 0.00 64.86 65.86 3bn0 h ILE 72 Cb 0.12 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 36.98 3bn0 h ILE 72 CO -0.15 0.00 -0.65 -0.07 0.00 0.00 0.00 178.15 177.28 3bn0 h LEU 73 N -0.13 0.14 0.16 1.44 3.38 -1.10 -1.42 115.31 117.78 3bn0 h LEU 73 Ca 0.04 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 3bn0 h LEU 73 Cb 0.18 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.89 3bn0 h LEU 73 CO -0.09 0.75 -0.08 -0.25 0.09 0.00 0.00 178.44 178.85 3bn0 h TRP 74 N 0.08 -0.20 -0.27 1.13 2.91 -0.70 -0.08 115.95 118.81 3bn0 h TRP 74 Ca -0.01 -0.00 -0.03 0.00 1.13 0.00 0.00 58.89 59.98 3bn0 h TRP 74 Cb 1.16 0.07 -0.01 0.00 -0.51 0.00 0.00 29.16 29.86 3bn0 h TRP 74 CO 0.01 0.23 0.06 -0.91 -1.03 0.00 0.00 178.44 176.80 3bn0 h ASN 75 N -0.87 0.35 -0.20 2.65 2.35 -0.99 -1.47 115.58 117.40 3bn0 h ASN 75 Ca -0.02 -0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.69 3bn0 h ASN 75 Cb 0.52 -0.09 0.00 0.00 0.05 0.00 0.00 38.32 38.80 3bn0 h ASN 75 CO 0.04 0.37 0.00 1.41 -1.65 0.00 0.00 177.43 177.60 3bn0 n HIS 76 N -4.38 0.39 -1.30 1.19 8.25 -0.54 -4.91 115.22 113.94 3bn0 n HIS 76 Ca 0.01 -0.17 -0.10 0.00 -0.26 0.00 0.00 57.72 57.20 3bn0 n HIS 76 Cb 0.17 -0.07 -0.04 0.00 1.12 0.00 0.00 29.99 31.16 3bn0 n HIS 76 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3bn0 n GLY 77 N 0.63 1.02 0.26 -1.41 0.00 -0.55 -4.88 105.19 100.25 3bn0 n GLY 77 Ca 0.08 -0.07 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 3bn0 n GLY 77 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3bn0 h ILE 78 N 0.00 1.27 -0.44 -0.61 1.08 -1.24 -2.78 117.51 114.79 3bn0 h ILE 78 Ca -0.21 -1.64 -0.07 0.00 -0.39 0.00 0.00 64.86 62.55 3bn0 h ILE 78 Cb 1.06 1.49 -0.02 0.00 -3.07 0.00 0.00 36.82 36.29 3bn0 h ILE 78 CO 0.31 0.54 -0.01 -0.07 -0.69 0.00 0.00 178.15 178.22 3bn0 h LEU 79 N 0.71 0.77 -0.99 1.44 3.38 -1.63 -2.87 115.31 116.11 3bn0 h LEU 79 Ca 0.04 -0.31 0.07 0.00 0.09 0.00 0.00 57.88 57.76 3bn0 h LEU 79 Cb 1.05 -0.21 -0.07 0.00 0.09 0.00 0.00 40.66 41.53 3bn0 h LEU 79 CO 0.11 0.90 0.64 0.50 0.09 0.00 0.00 178.44 180.67 3bn0 h LYS 80 N 0.62 1.12 0.00 1.13 3.64 -1.83 0.81 116.57 122.06 3bn0 h LYS 80 Ca 0.12 -0.07 -0.07 0.00 -1.27 0.00 0.00 60.65 59.36 3bn0 h LYS 80 Cb 0.51 -0.25 -0.01 0.00 -0.41 0.00 0.00 32.23 32.07 3bn0 h LYS 80 CO 0.02 0.74 -0.34 1.05 -2.27 0.00 0.00 179.45 178.65 3bn0 h GLU 81 N 1.15 0.00 0.00 1.90 4.11 -1.35 -3.38 114.58 117.01 3bn0 h GLU 81 Ca 0.43 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.76 3bn0 h GLU 81 Cb 0.18 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 3bn0 h GLU 81 CO -0.18 0.34 -1.52 1.33 0.07 0.00 0.00 179.01 179.05 3bn0 n VAL 82 N -3.40 0.38 -3.00 -1.06 0.24 -0.81 -4.95 118.33 105.73 3bn0 n VAL 82 Ca 0.01 -0.30 -0.42 0.00 -2.04 0.00 0.00 64.34 61.58 3bn0 n VAL 82 Cb 0.53 -0.41 -0.06 0.00 -1.47 0.00 0.00 33.84 32.44 3bn0 n VAL 82 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 3bn0 s VAL 83 N -2.35 4.74 0.67 3.34 1.01 0.22 -4.91 120.40 123.11 3bn0 s VAL 83 Ca -0.04 0.61 -0.17 0.00 0.00 0.00 0.00 61.98 62.39 3bn0 s VAL 83 Cb 0.04 -4.22 0.01 0.00 0.00 0.00 0.00 36.38 32.20 3bn0 s VAL 83 CO 0.36 -0.52 1.21 -2.84 0.00 0.00 0.00 175.10 173.31 3bn0 s PRO 84 N 3.07 2.50 0.50 2.72 0.02 -1.26 -4.87 135.00 137.67 3bn0 s PRO 84 Ca 0.29 1.80 -0.23 0.00 0.02 0.00 0.00 61.00 62.87 3bn0 s PRO 84 Cb -0.13 -1.87 -0.06 0.00 0.02 0.00 0.00 34.50 32.45 3bn0 s PRO 84 CO 0.19 -1.57 1.33 -1.83 -0.33 0.00 0.00 177.00 174.79 3bn0 s GLU 85 N -3.67 3.44 0.00 5.54 1.03 -1.26 -2.58 118.70 121.20 3bn0 s GLU 85 Ca 0.76 2.18 0.00 0.00 0.03 0.00 0.00 54.97 57.94 3bn0 s GLU 85 Cb -0.30 -2.41 0.00 0.00 -0.80 0.00 0.00 34.13 30.62 3bn0 s GLU 85 CO 0.40 -0.93 0.00 0.41 -1.33 0.00 0.00 175.26 173.81 3bn0 n GLY 86 N 0.64 1.13 3.55 -3.83 0.00 -1.26 -5.05 105.19 100.37 3bn0 n GLY 86 Ca 0.08 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.76 3bn0 n GLY 86 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3bn0 s TYR 87 N -2.27 3.07 0.07 1.61 1.51 -1.06 0.13 117.35 120.41 3bn0 s TYR 87 Ca 0.00 -0.14 0.09 0.00 -1.01 0.00 0.00 57.07 56.01 3bn0 s TYR 87 Cb 0.00 -1.93 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 3bn0 s TYR 87 CO 0.00 0.10 -0.22 -1.83 -1.11 0.00 0.00 175.55 172.49 3bn0 s GLU 88 N 0.06 1.83 -0.10 -0.62 -1.05 0.73 -4.88 118.70 114.68 3bn0 s GLU 88 Ca 0.01 -1.12 -0.22 0.00 -0.15 0.00 0.00 54.97 53.49 3bn0 s GLU 88 Cb -0.13 -2.06 -0.04 0.00 -0.44 0.00 0.00 34.13 31.46 3bn0 s GLU 88 CO 0.02 0.51 0.65 1.41 0.95 0.00 0.00 175.26 178.80 3bn0 s MET 89 N -1.57 4.38 -0.00 -4.83 -2.45 -1.26 -1.15 119.30 112.42 3bn0 s MET 89 Ca 0.14 0.77 0.06 0.00 -1.25 0.00 0.00 55.69 55.41 3bn0 s MET 89 Cb -0.10 -3.47 -0.03 0.00 1.25 0.00 0.00 34.83 32.48 3bn0 s MET 89 CO 0.05 0.03 -0.18 0.15 1.05 0.00 0.00 175.02 176.12 3bn0 s LYS 90 N 0.97 2.24 -0.27 4.11 1.02 0.26 -4.96 119.74 123.11 3bn0 s LYS 90 Ca 0.34 -0.86 -0.19 0.00 0.02 0.00 0.00 55.97 55.28 3bn0 s LYS 90 Cb -0.17 -2.24 -0.02 0.00 -0.52 0.00 0.00 37.83 34.88 3bn0 s LYS 90 CO 0.15 0.57 0.55 0.50 -0.92 0.00 0.00 175.35 176.21 3bn0 s ARG 91 N -1.05 4.04 -0.33 1.68 3.52 -1.26 -1.16 118.95 124.38 3bn0 s ARG 91 Ca 0.13 0.35 0.01 0.00 -0.13 0.00 0.00 55.73 56.08 3bn0 s ARG 91 Cb -0.10 -3.67 0.10 0.00 -1.56 0.00 0.00 34.95 29.72 3bn0 s ARG 91 CO 0.03 -0.40 0.10 0.14 -0.81 0.00 0.00 175.30 174.36 3bn0 s VAL 92 N 2.39 1.24 0.00 7.11 -7.23 -0.16 -5.01 120.40 118.74 3bn0 s VAL 92 Ca 0.23 -1.73 0.00 0.00 -1.81 0.00 0.00 61.98 58.67 3bn0 s VAL 92 Cb -0.16 -1.93 0.00 0.00 0.56 0.00 0.00 36.38 34.86 3bn0 s VAL 92 CO 0.09 -0.68 0.00 0.61 -0.31 0.00 0.00 175.10 174.81 3bn0 n GLY 93 N 4.58 3.95 0.02 2.32 0.00 -1.26 -1.04 105.19 113.76 3bn0 n GLY 93 Ca 0.00 0.20 0.14 0.00 0.00 0.00 0.00 46.02 46.36 3bn0 n GLY 93 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3bn0 n ASP 94 N 8.10 0.14 -4.71 1.61 8.00 -1.26 -4.94 116.55 123.49 3bn0 n ASP 94 Ca 0.00 -0.04 -0.30 0.00 0.71 0.00 0.00 54.79 55.16 3bn0 n ASP 94 Cb 0.00 -0.27 -0.09 0.00 -0.02 0.00 0.00 41.12 40.75 3bn0 n ASP 94 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3bn0 s TYR 95 N -2.72 2.17 0.03 1.24 1.51 -0.21 -3.91 117.35 115.47 3bn0 s TYR 95 Ca 0.23 -0.81 0.05 0.00 -1.01 0.00 0.00 57.07 55.53 3bn0 s TYR 95 Cb 0.20 -1.71 -0.02 0.00 -0.11 0.00 0.00 41.96 40.31 3bn0 s TYR 95 CO 0.50 0.30 -0.16 0.71 -1.11 0.00 0.00 175.55 175.80 3bn0 s TYR 96 N -2.79 1.37 0.02 2.71 1.51 0.17 -0.99 117.35 119.34 3bn0 s TYR 96 Ca 0.21 -0.35 0.01 0.00 -1.01 0.00 0.00 57.07 55.94 3bn0 s TYR 96 Cb 0.05 -0.82 -0.01 0.00 -0.11 0.00 0.00 41.96 41.07 3bn0 s TYR 96 CO 0.11 0.04 -0.05 0.14 -1.11 0.00 0.00 175.55 174.68 3bn0 s VAL 97 N -0.78 0.38 -0.15 0.71 -7.23 -0.31 -0.05 120.40 112.96 3bn0 s VAL 97 Ca 0.03 -0.59 -0.05 0.00 -1.81 0.00 0.00 61.98 59.56 3bn0 s VAL 97 Cb -0.08 -0.40 -0.03 0.00 0.56 0.00 0.00 36.38 36.43 3bn0 s VAL 97 CO 0.01 -0.15 0.02 -0.36 -0.31 0.00 0.00 175.10 174.30 3bn0 s PHE 98 N -0.73 3.16 0.08 2.82 0.40 -1.26 0.89 117.98 123.35 3bn0 s PHE 98 Ca -0.05 -0.02 -0.09 0.00 -0.60 0.00 0.00 56.93 56.17 3bn0 s PHE 98 Cb -0.06 -1.98 0.00 0.00 0.51 0.00 0.00 43.02 41.50 3bn0 s PHE 98 CO -0.00 0.16 0.20 -1.83 0.70 0.00 0.00 175.22 174.46 3bn0 s GLU 99 N 0.08 0.84 0.27 0.44 -1.05 -0.30 -4.09 118.70 114.90 3bn0 s GLU 99 Ca 0.03 -0.90 -0.30 0.00 -0.15 0.00 0.00 54.97 53.65 3bn0 s GLU 99 Cb -0.13 0.34 -0.11 0.00 -0.44 0.00 0.00 34.13 33.79 3bn0 s GLU 99 CO 0.02 -0.27 1.61 -1.59 0.95 0.00 0.00 175.26 175.98 3bn0 s LYS 100 N -3.67 4.13 0.02 -4.83 0.00 -1.26 -0.19 119.74 113.94 3bn0 s LYS 100 Ca 0.03 2.57 -0.07 0.00 0.00 0.00 0.00 55.97 58.50 3bn0 s LYS 100 Cb 0.04 -3.04 -0.03 0.00 0.00 0.00 0.00 37.83 34.80 3bn0 s LYS 100 CO -0.10 -0.65 1.12 0.00 0.00 0.00 0.00 175.35 175.72 3bn0 h ARG 101 N 5.23 -0.15 0.00 1.78 2.47 0.80 -3.45 114.38 121.06 3bn0 h ARG 101 Ca -0.46 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.27 3bn0 h ARG 101 Cb 1.22 0.03 0.00 0.00 -1.65 0.00 0.00 29.97 29.57 3bn0 h ARG 101 CO 0.82 -0.10 0.00 -0.85 0.56 0.00 0.00 179.97 180.40