#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh1 s VAL 2 N 0.00 2.55 0.28 3.17 0.11 -1.26 -3.37 120.40 121.88 2wh1 s VAL 2 Ca 0.00 0.17 0.02 0.00 -2.93 0.00 0.00 61.98 59.24 2wh1 s VAL 2 Cb 0.00 -3.11 0.02 0.00 -1.53 0.00 0.00 36.38 31.77 2wh1 s VAL 2 CO 0.00 0.00 0.19 0.29 -3.33 0.00 0.00 175.10 172.25 2wh1 n LYS 3 N 5.19 1.10 -3.75 1.54 5.02 0.92 -4.44 118.16 123.74 2wh1 n LYS 3 Ca 0.17 -1.81 -0.22 0.00 -2.02 0.00 0.00 58.31 54.43 2wh1 n LYS 3 Cb 0.38 0.23 -0.18 0.00 -0.02 0.00 0.00 35.03 35.45 2wh1 n LYS 3 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 2wh1 s ILE 4 N -1.48 0.22 0.00 -0.18 1.01 -1.26 -2.36 121.20 117.15 2wh1 s ILE 4 Ca 0.14 0.21 0.00 0.00 0.00 0.00 0.00 60.65 61.00 2wh1 s ILE 4 Cb -0.01 -0.41 0.00 0.00 0.01 0.00 0.00 42.46 42.05 2wh1 s ILE 4 CO 0.09 0.23 0.00 -2.11 0.00 0.00 0.00 174.94 173.15 2wh1 n ARG 5 N 5.13 0.00 -4.32 2.79 1.85 -0.05 -1.92 116.66 120.14 2wh1 n ARG 5 Ca -0.07 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.46 2wh1 n ARG 5 Cb 0.50 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.82 2wh1 n ARG 5 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 2wh1 s LEU 6 N 0.00 3.41 -0.21 2.89 1.02 -1.26 -0.41 118.68 124.11 2wh1 s LEU 6 Ca 0.00 -0.07 -0.04 0.00 0.02 0.00 0.00 54.13 54.04 2wh1 s LEU 6 Cb 0.00 -1.97 0.07 0.00 0.02 0.00 0.00 46.19 44.31 2wh1 s LEU 6 CO 0.00 0.27 0.09 0.00 0.02 0.00 0.00 176.35 176.73 2wh1 s ALA 7 N -1.08 0.62 0.72 4.21 0.00 -1.21 -4.88 121.76 120.14 2wh1 s ALA 7 Ca 0.19 -0.61 -0.16 0.00 0.00 0.00 0.00 51.96 51.38 2wh1 s ALA 7 Cb -0.11 -1.17 -0.03 0.00 0.00 0.00 0.00 23.12 21.81 2wh1 s ALA 7 CO 0.10 -1.31 0.59 -2.13 0.00 0.00 0.00 175.76 173.01 2wh1 n ARG 8 N 5.21 0.32 0.00 0.00 0.63 -1.26 -3.10 116.66 118.45 2wh1 n ARG 8 Ca -0.07 0.15 0.00 0.00 -0.92 0.00 0.00 57.85 57.01 2wh1 n ARG 8 Cb 0.47 -1.88 0.00 0.00 0.45 0.00 0.00 32.46 31.50 2wh1 n ARG 8 CO 0.00 0.00 0.00 1.19 -2.51 0.00 0.00 177.63 176.31 2wh1 n PHE 9 N -2.41 0.00 -0.03 -0.14 3.72 -0.10 -4.91 117.46 113.59 2wh1 n PHE 9 Ca 0.10 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.50 2wh1 n PHE 9 Cb 0.50 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.04 2wh1 n PHE 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2wh1 n GLY 10 N 0.00 3.20 0.00 1.37 0.00 -1.26 -4.13 105.19 104.37 2wh1 n GLY 10 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.96 2wh1 n GLY 10 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2wh1 n SER 11 N 3.42 0.20 -4.68 1.61 7.64 -1.20 -5.00 113.62 115.60 2wh1 n SER 11 Ca 0.00 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.47 2wh1 n SER 11 Cb 0.00 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.16 2wh1 n SER 11 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 2wh1 s LYS 12 N 1.43 4.34 -1.40 1.43 2.20 -1.26 -3.39 119.74 123.09 2wh1 s LYS 12 Ca 0.00 1.00 0.00 0.00 -0.36 0.00 0.00 55.97 56.61 2wh1 s LYS 12 Cb 0.00 -3.54 0.00 0.00 -1.51 0.00 0.00 37.83 32.78 2wh1 s LYS 12 CO 0.00 -0.22 0.00 0.72 -0.36 0.00 0.00 175.35 175.49 2wh1 n HIS 13 N 4.80 -0.29 -2.71 4.03 8.25 -1.26 -4.87 115.22 123.17 2wh1 n HIS 13 Ca 0.03 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.43 2wh1 n HIS 13 Cb 0.50 -2.77 0.05 0.00 1.12 0.00 0.00 29.99 28.89 2wh1 n HIS 13 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 2wh1 n ASN 14 N -0.51 0.91 -4.55 0.41 5.15 -1.22 -5.12 115.26 110.33 2wh1 n ASN 14 Ca -0.16 -2.47 -0.51 0.00 -0.60 0.00 0.00 54.58 50.85 2wh1 n ASN 14 Cb 0.54 -0.26 -0.05 0.00 -0.53 0.00 0.00 39.78 39.48 2wh1 n ASN 14 CO 0.00 0.00 0.00 -2.65 1.40 0.00 0.00 177.26 176.01 2wh1 n PRO 15 N -0.35 0.89 -3.38 1.20 -0.02 -1.26 -3.25 135.00 128.83 2wh1 n PRO 15 Ca 0.06 0.32 -0.19 0.00 -2.02 0.00 0.00 63.50 61.67 2wh1 n PRO 15 Cb 0.82 -1.79 -0.09 0.00 -0.02 0.00 0.00 33.50 32.43 2wh1 n PRO 15 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 2wh1 s HIS 16 N -0.17 -0.20 0.84 6.00 3.76 -1.26 -4.48 115.29 119.79 2wh1 s HIS 16 Ca 0.76 -0.78 -0.14 0.00 -0.15 0.00 0.00 55.06 54.75 2wh1 s HIS 16 Cb -0.93 -0.49 0.20 0.00 1.11 0.00 0.00 32.58 32.47 2wh1 s HIS 16 CO 0.53 -0.94 0.99 0.66 -0.85 0.00 0.00 174.74 175.13 2wh1 n TYR 17 N 4.47 -3.90 -3.19 1.40 4.02 -1.26 -0.93 117.16 117.77 2wh1 n TYR 17 Ca 0.08 -0.88 0.01 0.00 -0.01 0.00 0.00 57.90 57.10 2wh1 n TYR 17 Cb 0.44 -0.84 -0.02 0.00 -0.02 0.00 0.00 39.34 38.90 2wh1 n TYR 17 CO 0.00 0.00 0.00 0.50 -1.01 0.00 0.00 176.86 176.35 2wh1 s ARG 18 N -5.19 0.52 0.37 -0.72 3.52 -1.18 -3.61 118.95 112.66 2wh1 s ARG 18 Ca 0.59 0.53 -0.28 0.00 -0.13 0.00 0.00 55.73 56.43 2wh1 s ARG 18 Cb -0.03 0.15 -0.11 0.00 -1.56 0.00 0.00 34.95 33.40 2wh1 s ARG 18 CO 0.42 -0.97 1.48 0.42 -0.81 0.00 0.00 175.30 175.84 2wh1 s ILE 19 N 2.76 2.09 0.09 4.11 -1.09 -0.66 -3.29 121.20 125.21 2wh1 s ILE 19 Ca 0.12 0.08 -0.26 0.00 -2.23 0.00 0.00 60.65 58.36 2wh1 s ILE 19 Cb -0.11 -3.05 0.08 0.00 -1.58 0.00 0.00 42.46 37.79 2wh1 s ILE 19 CO -0.26 0.02 0.79 0.54 -1.23 0.00 0.00 174.94 174.81 2wh1 s VAL 20 N -1.04 0.00 -0.57 2.92 0.11 0.45 -3.24 120.40 119.03 2wh1 s VAL 20 Ca 0.53 -0.18 -0.14 0.00 -2.93 0.00 0.00 61.98 59.26 2wh1 s VAL 20 Cb -0.46 -1.23 0.14 0.00 -1.53 0.00 0.00 36.38 33.30 2wh1 s VAL 20 CO 0.62 0.00 0.50 0.54 -3.33 0.00 0.00 175.10 173.43 2wh1 s VAL 21 N -3.41 4.98 0.38 2.04 0.11 -1.12 -0.88 120.40 122.51 2wh1 s VAL 21 Ca 0.05 -1.75 0.08 0.00 -2.93 0.00 0.00 61.98 57.43 2wh1 s VAL 21 Cb -0.01 -4.20 -0.07 0.00 -1.53 0.00 0.00 36.38 30.57 2wh1 s VAL 21 CO -0.07 -0.87 -0.01 0.28 -3.33 0.00 0.00 175.10 171.10 2wh1 s THR 22 N 1.28 2.17 -0.48 5.04 -1.32 -0.99 -0.99 115.64 120.35 2wh1 s THR 22 Ca 0.06 -2.04 -0.21 0.00 -1.21 0.00 0.00 61.69 58.29 2wh1 s THR 22 Cb -0.26 -2.86 0.04 0.00 -1.51 0.00 0.00 72.50 67.91 2wh1 s THR 22 CO 0.00 -0.09 0.70 -0.62 -2.21 0.00 0.00 174.62 172.41 2wh1 s ASP 23 N -3.69 6.30 0.00 8.08 -1.08 -1.26 -0.06 116.67 124.96 2wh1 s ASP 23 Ca 0.35 -0.49 0.00 0.00 -0.52 0.00 0.00 52.55 51.88 2wh1 s ASP 23 Cb 0.06 -2.34 0.00 0.00 -1.46 0.00 0.00 42.92 39.18 2wh1 s ASP 23 CO 0.18 -0.90 0.00 0.00 0.52 0.00 0.00 175.17 174.97 2wh1 n ALA 24 N 6.48 0.00 -0.03 3.66 0.00 -1.22 -0.19 120.51 129.22 2wh1 n ALA 24 Ca -0.02 0.00 0.22 0.00 0.00 0.00 0.00 53.44 53.64 2wh1 n ALA 24 Cb 0.47 0.00 0.71 0.00 0.00 0.00 0.00 19.45 20.63 2wh1 n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh1 h ARG 25 N 0.00 0.00 -6.56 0.00 3.08 -1.93 -3.44 114.38 105.53 2wh1 h ARG 25 Ca 0.00 0.00 -0.30 0.00 0.07 0.00 0.00 59.98 59.75 2wh1 h ARG 25 Cb 0.00 0.00 0.18 0.00 0.08 0.00 0.00 29.97 30.23 2wh1 h ARG 25 CO 0.00 0.00 -0.16 0.54 -1.07 0.00 0.00 179.97 179.28 2wh1 n ARG 26 N -4.24 -3.90 -2.98 0.04 1.74 0.74 -5.01 116.66 103.06 2wh1 n ARG 26 Ca 0.12 -1.16 -0.27 0.00 -0.77 0.00 0.00 57.85 55.77 2wh1 n ARG 26 Cb 0.70 -1.75 -0.01 0.00 -1.02 0.00 0.00 32.46 30.38 2wh1 n ARG 26 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 2wh1 s LYS 27 N -4.45 3.58 0.15 5.56 -2.85 -1.26 -4.99 119.74 115.49 2wh1 s LYS 27 Ca 0.54 0.09 -0.25 0.00 -1.00 0.00 0.00 55.97 55.35 2wh1 s LYS 27 Cb -0.10 -2.50 0.02 0.00 -2.06 0.00 0.00 37.83 33.19 2wh1 s LYS 27 CO 0.46 -0.02 1.59 -0.09 0.10 0.00 0.00 175.35 177.40 2wh1 h ARG 28 N 0.80 -0.32 -0.65 1.78 2.43 -1.95 -1.83 114.38 114.64 2wh1 h ARG 28 Ca -0.48 0.02 -0.18 0.00 -0.81 0.00 0.00 59.98 58.54 2wh1 h ARG 28 Cb 1.20 0.07 -0.11 0.00 -0.42 0.00 0.00 29.97 30.72 2wh1 h ARG 28 CO 0.63 -0.21 0.20 -0.25 -1.51 0.00 0.00 179.97 178.83 2wh1 n ASP 29 N -5.42 4.65 -1.28 -3.80 10.43 -1.26 -4.58 116.55 115.29 2wh1 n ASP 29 Ca -0.01 -3.22 0.00 0.00 2.57 0.00 0.00 54.79 54.13 2wh1 n ASP 29 Cb 0.34 -0.71 0.00 0.00 1.84 0.00 0.00 41.12 42.59 2wh1 n ASP 29 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 2wh1 n GLY 30 N -0.21 -2.05 3.33 0.44 0.00 -0.69 -4.92 105.19 101.09 2wh1 n GLY 30 Ca 0.38 -1.05 -0.47 0.00 0.00 0.00 0.00 46.02 44.88 2wh1 n GLY 30 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wh1 s LYS 31 N 0.00 3.40 0.61 1.61 2.20 -1.26 -5.02 119.74 121.27 2wh1 s LYS 31 Ca 0.00 -2.18 -0.15 0.00 -0.36 0.00 0.00 55.97 53.28 2wh1 s LYS 31 Cb 0.00 -4.40 -0.03 0.00 -1.51 0.00 0.00 37.83 31.89 2wh1 s LYS 31 CO 0.00 -1.32 1.05 1.52 -0.36 0.00 0.00 175.35 176.24 2wh1 s TYR 32 N 0.73 3.04 0.16 4.03 -0.00 -1.26 -4.84 117.35 119.22 2wh1 s TYR 32 Ca 0.13 1.49 -0.00 0.00 -0.00 0.00 0.00 57.07 58.69 2wh1 s TYR 32 Cb -0.17 -2.97 0.00 0.00 -0.00 0.00 0.00 41.96 38.83 2wh1 s TYR 32 CO -0.05 -1.08 1.38 0.82 -0.00 0.00 0.00 175.55 176.62 2wh1 h ILE 33 N 0.27 1.43 -0.86 -3.49 1.08 -1.43 -3.46 117.51 111.04 2wh1 h ILE 33 Ca -0.46 -2.39 0.19 0.00 -0.39 0.00 0.00 64.86 61.81 2wh1 h ILE 33 Cb 1.22 2.32 -0.25 0.00 -3.07 0.00 0.00 36.82 37.03 2wh1 h ILE 33 CO 0.58 0.71 0.33 -0.70 -0.69 0.00 0.00 178.15 178.37 2wh1 s GLU 34 N -3.38 0.23 -0.17 2.37 2.12 -1.23 -5.01 118.70 113.63 2wh1 s GLU 34 Ca -0.05 0.56 -0.29 0.00 0.36 0.00 0.00 54.97 55.55 2wh1 s GLU 34 Cb 0.10 0.31 -0.02 0.00 0.26 0.00 0.00 34.13 34.78 2wh1 s GLU 34 CO 0.84 -0.08 1.34 0.21 -0.54 0.00 0.00 175.26 177.03 2wh1 s LYS 35 N 2.22 4.17 -0.16 4.30 2.20 -1.26 -2.78 119.74 128.43 2wh1 s LYS 35 Ca -0.03 1.69 -0.13 0.00 -0.36 0.00 0.00 55.97 57.14 2wh1 s LYS 35 Cb -0.05 -3.82 -0.05 0.00 -1.51 0.00 0.00 37.83 32.40 2wh1 s LYS 35 CO -0.17 -0.81 -0.22 0.44 -0.36 0.00 0.00 175.35 174.24 2wh1 n ILE 36 N 5.54 1.45 -4.24 5.43 -5.35 -1.20 -5.03 119.36 115.96 2wh1 n ILE 36 Ca 0.15 0.16 -0.17 0.00 -0.27 0.00 0.00 62.75 62.61 2wh1 n ILE 36 Cb 0.45 -2.34 -0.07 0.00 -1.74 0.00 0.00 39.64 35.94 2wh1 n ILE 36 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2wh1 n GLY 37 N 1.54 3.01 0.00 3.28 0.00 -1.23 -4.46 105.19 107.33 2wh1 n GLY 37 Ca -0.12 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 44.04 2wh1 n GLY 37 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 2wh1 n TYR 38 N -0.56 -0.08 -2.75 1.61 0.18 -1.14 -1.65 117.16 112.77 2wh1 n TYR 38 Ca 0.07 0.00 0.00 0.00 1.88 0.00 0.00 57.90 59.85 2wh1 n TYR 38 Cb 0.54 0.00 0.00 0.00 -0.38 0.00 0.00 39.34 39.50 2wh1 n TYR 38 CO 0.00 0.00 0.00 0.98 -2.08 0.00 0.00 176.86 175.76 2wh1 n TYR 39 N -0.03 -0.22 0.00 -3.48 9.36 -1.24 -3.80 117.16 117.75 2wh1 n TYR 39 Ca 0.00 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.22 2wh1 n TYR 39 Cb 0.00 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 38.71 2wh1 n TYR 39 CO 0.00 0.00 0.00 -3.47 0.22 0.00 0.00 176.86 173.61 2wh1 n ASP 40 N -0.22 0.00 0.00 2.98 4.64 -1.23 -4.42 116.55 118.30 2wh1 n ASP 40 Ca 0.00 0.00 0.09 0.00 -1.38 0.00 0.00 54.79 53.50 2wh1 n ASP 40 Cb 0.00 0.00 0.41 0.00 -1.04 0.00 0.00 41.12 40.49 2wh1 n ASP 40 CO 0.00 0.00 0.00 -0.81 -0.82 0.00 0.00 177.20 175.57 2wh1 n PRO 41 N 0.00 0.07 0.00 -0.67 -0.04 -1.26 -2.87 135.00 130.23 2wh1 n PRO 41 Ca 0.00 0.17 0.13 0.00 -0.04 0.00 0.00 63.50 63.76 2wh1 n PRO 41 Cb 0.00 -1.50 0.31 0.00 -0.04 0.00 0.00 33.50 32.27 2wh1 n PRO 41 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2wh1 n ARG 42 N -1.44 1.15 -1.69 0.54 1.74 -1.26 -4.95 116.66 110.75 2wh1 n ARG 42 Ca 0.06 -0.76 -0.08 0.00 -0.77 0.00 0.00 57.85 56.30 2wh1 n ARG 42 Cb 0.19 -1.48 -0.02 0.00 -1.02 0.00 0.00 32.46 30.13 2wh1 n ARG 42 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 2wh1 n LYS 43 N -0.26 -1.67 0.00 5.56 4.01 -1.14 -4.77 118.16 119.88 2wh1 n LYS 43 Ca 0.13 0.42 0.00 0.00 -0.51 0.00 0.00 58.31 58.35 2wh1 n LYS 43 Cb 0.39 -4.71 0.02 0.00 -0.51 0.00 0.00 35.03 30.21 2wh1 n LYS 43 CO 0.00 0.00 0.00 0.25 -1.11 0.00 0.00 177.40 176.54 2wh1 n THR 44 N -2.08 1.39 -4.22 -0.18 -2.24 -1.26 -4.65 114.28 101.04 2wh1 n THR 44 Ca -0.08 0.35 -0.20 0.00 -2.27 0.00 0.00 64.05 61.85 2wh1 n THR 44 Cb 0.37 -1.34 -0.12 0.00 -2.10 0.00 0.00 70.33 67.14 2wh1 n THR 44 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 2wh1 s THR 45 N -2.71 1.29 0.28 4.28 -1.32 -1.26 -5.02 115.64 111.17 2wh1 s THR 45 Ca 0.01 -1.35 0.37 0.00 -1.21 0.00 0.00 61.69 59.51 2wh1 s THR 45 Cb 0.00 -1.21 0.40 0.00 -1.51 0.00 0.00 72.50 70.19 2wh1 s THR 45 CO 0.01 -0.15 2.11 1.55 -2.21 0.00 0.00 174.62 175.93 2wh1 h PRO 46 N 4.29 0.00 -0.81 7.08 0.13 -2.03 -0.94 132.00 139.73 2wh1 h PRO 46 Ca -0.42 0.00 -0.46 0.00 -0.87 0.00 0.00 66.00 64.25 2wh1 h PRO 46 Cb 1.19 0.00 -0.26 0.00 0.13 0.00 0.00 31.00 32.06 2wh1 h PRO 46 CO 0.40 0.00 0.41 -0.25 -0.23 0.00 0.00 178.00 178.33 2wh1 n ASP 47 N -3.01 4.26 0.00 1.44 8.00 -1.26 -4.78 116.55 121.20 2wh1 n ASP 47 Ca -0.01 -3.71 0.00 0.00 0.71 0.00 0.00 54.79 51.79 2wh1 n ASP 47 Cb 0.20 -0.78 0.00 0.00 -0.02 0.00 0.00 41.12 40.52 2wh1 n ASP 47 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 2wh1 n TRP 48 N -1.07 0.00 -3.55 1.24 4.27 -0.36 -4.49 117.44 113.48 2wh1 n TRP 48 Ca 0.52 0.00 -0.11 0.00 -3.89 0.00 0.00 57.50 54.03 2wh1 n TRP 48 Cb 1.26 0.00 -0.04 0.00 -1.36 0.00 0.00 31.31 31.16 2wh1 n TRP 48 CO 0.00 0.00 0.00 -1.17 -2.29 0.00 0.00 177.69 174.23 2wh1 s LEU 49 N -1.22 -0.41 -0.05 5.67 2.96 -1.26 -3.46 118.68 120.91 2wh1 s LEU 49 Ca 0.00 0.33 -0.30 0.00 -0.22 0.00 0.00 54.13 53.94 2wh1 s LEU 49 Cb 0.00 2.00 0.08 0.00 0.50 0.00 0.00 46.19 48.77 2wh1 s LEU 49 CO 0.00 -0.46 0.75 -0.75 -1.32 0.00 0.00 176.35 174.58 2wh1 s LYS 50 N -1.69 0.97 0.33 1.98 2.36 -1.25 -4.99 119.74 117.45 2wh1 s LYS 50 Ca -0.01 0.11 -0.07 0.00 -2.55 0.00 0.00 55.97 53.45 2wh1 s LYS 50 Cb -0.01 0.45 0.03 0.00 -1.05 0.00 0.00 37.83 37.26 2wh1 s LYS 50 CO -0.00 -0.33 0.56 0.28 1.55 0.00 0.00 175.35 177.41 2wh1 n VAL 51 N 0.64 0.00 -3.29 4.02 0.31 -1.26 -2.90 118.33 115.86 2wh1 n VAL 51 Ca -0.16 -1.28 -0.20 0.00 -0.01 0.00 0.00 64.34 62.69 2wh1 n VAL 51 Cb 0.58 0.94 -0.08 0.00 -0.91 0.00 0.00 33.84 34.38 2wh1 n VAL 51 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2wh1 s ASP 52 N -2.90 1.03 0.34 4.52 3.68 -1.26 -4.87 116.67 117.21 2wh1 s ASP 52 Ca 0.21 -2.26 0.14 0.00 2.13 0.00 0.00 52.55 52.76 2wh1 s ASP 52 Cb -0.02 0.29 1.05 0.00 -1.45 0.00 0.00 42.92 42.78 2wh1 s ASP 52 CO 0.15 -0.20 1.67 -0.37 0.13 0.00 0.00 175.17 176.56 2wh1 h VAL 53 N 4.87 0.34 -0.75 1.11 -1.51 -1.91 0.18 116.25 118.57 2wh1 h VAL 53 Ca 0.14 -0.12 0.15 0.00 -1.23 0.00 0.00 66.70 65.63 2wh1 h VAL 53 Cb 1.00 -0.06 -0.14 0.00 -2.13 0.00 0.00 31.29 29.96 2wh1 h VAL 53 CO 0.24 0.07 -0.21 -0.33 -1.23 0.00 0.00 177.57 176.10 2wh1 h GLU 54 N 0.36 -0.02 0.04 5.19 4.39 -1.99 0.26 114.58 122.81 2wh1 h GLU 54 Ca 0.72 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 60.20 2wh1 h GLU 54 Cb 1.59 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.23 2wh1 h GLU 54 CO -0.59 -0.01 -1.17 0.00 -1.16 0.00 0.00 179.01 176.08 2wh1 h ARG 55 N -0.02 0.08 -0.97 2.33 2.47 -1.21 -3.31 114.38 113.74 2wh1 h ARG 55 Ca 0.35 -0.14 0.24 0.00 -1.26 0.00 0.00 59.98 59.17 2wh1 h ARG 55 Cb 0.56 0.05 -0.08 0.00 -1.65 0.00 0.00 29.97 28.86 2wh1 h ARG 55 CO -0.78 1.07 0.64 0.00 0.56 0.00 0.00 179.97 181.46 2wh1 h ALA 56 N -0.27 2.28 -0.09 0.04 0.00 -0.59 0.85 119.26 121.48 2wh1 h ALA 56 Ca -0.29 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.52 2wh1 h ALA 56 Cb 1.43 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 2wh1 h ALA 56 CO -0.09 -0.62 -0.52 -0.09 0.00 0.00 0.00 179.25 177.93 2wh1 h ARG 57 N 0.37 0.24 0.00 0.00 2.43 -0.64 -2.76 114.38 114.01 2wh1 h ARG 57 Ca 0.52 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 59.55 2wh1 h ARG 57 Cb 1.38 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.94 2wh1 h ARG 57 CO -0.21 0.70 0.00 0.98 -1.51 0.00 0.00 179.97 179.93 2wh1 n TYR 58 N -3.94 0.00 -0.48 2.20 4.19 0.29 -0.93 117.16 118.49 2wh1 n TYR 58 Ca -0.02 0.00 0.43 0.00 3.31 0.00 0.00 57.90 61.62 2wh1 n TYR 58 Cb 0.55 -0.04 0.77 0.00 0.49 0.00 0.00 39.34 41.12 2wh1 n TYR 58 CO 0.00 0.00 0.00 -1.49 0.91 0.00 0.00 176.86 176.28 2wh1 h TRP 59 N 0.00 0.00 -0.10 2.98 4.06 -1.58 1.89 115.95 123.19 2wh1 h TRP 59 Ca 0.00 0.00 -0.22 0.00 2.06 0.00 0.00 58.89 60.73 2wh1 h TRP 59 Cb 0.00 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.17 2wh1 h TRP 59 CO 0.02 0.00 -0.81 -0.07 -3.56 0.00 0.00 178.44 174.01 2wh1 h LEU 60 N 0.00 0.80 -2.10 -4.49 3.38 -1.43 -3.05 115.31 108.42 2wh1 h LEU 60 Ca 0.72 -0.55 0.07 0.00 0.09 0.00 0.00 57.88 58.21 2wh1 h LEU 60 Cb 2.95 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 43.45 2wh1 h LEU 60 CO -0.01 1.33 0.20 0.77 0.09 0.00 0.00 178.44 180.82 2wh1 h SER 61 N 0.44 0.00 -1.19 -0.43 4.64 0.48 -2.10 113.55 115.40 2wh1 h SER 61 Ca -0.06 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.58 2wh1 h SER 61 Cb 1.43 0.00 -0.31 0.00 -0.31 0.00 0.00 62.40 63.22 2wh1 h SER 61 CO 0.16 0.00 0.65 1.33 -0.87 0.00 0.00 176.83 178.10 2wh1 n VAL 62 N -4.19 3.45 -2.74 0.95 0.24 -1.08 -4.97 118.33 109.99 2wh1 n VAL 62 Ca 0.03 -3.44 -0.04 0.00 -2.04 0.00 0.00 64.34 58.85 2wh1 n VAL 62 Cb 0.34 -1.18 -0.03 0.00 -1.47 0.00 0.00 33.84 31.50 2wh1 n VAL 62 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2wh1 n GLY 63 N -0.80 -3.84 0.00 7.63 0.00 -0.79 -5.02 105.19 102.38 2wh1 n GLY 63 Ca 0.58 1.22 0.00 0.00 0.00 0.00 0.00 46.02 47.82 2wh1 n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wh1 n ALA 64 N 1.77 0.00 0.00 4.61 0.00 -1.24 -4.70 120.51 120.95 2wh1 n ALA 64 Ca -0.27 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.17 2wh1 n ALA 64 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.89 2wh1 n ALA 64 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh1 n GLN 65 N 0.00 0.00 -1.67 0.00 0.00 -1.26 -4.06 117.38 110.38 2wh1 n GLN 65 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 57.00 56.70 2wh1 n GLN 65 Cb 0.00 0.00 0.20 0.00 0.00 0.00 0.00 30.24 30.44 2wh1 n GLN 65 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.06 175.81 2wh1 s PRO 66 N 0.00 0.02 1.11 2.61 0.04 -1.26 -4.54 135.00 132.99 2wh1 s PRO 66 Ca 0.00 -0.32 -0.17 0.00 0.04 0.00 0.00 61.00 60.55 2wh1 s PRO 66 Cb 0.00 -1.77 0.14 0.00 0.04 0.00 0.00 34.50 32.91 2wh1 s PRO 66 CO 0.00 -2.84 0.27 2.41 0.04 0.00 0.00 177.00 176.88 2wh1 n THR 67 N -4.09 0.00 0.14 1.26 -1.04 -0.81 -4.61 114.28 105.13 2wh1 n THR 67 Ca 0.15 -0.32 -0.06 0.00 -2.04 0.00 0.00 64.05 61.79 2wh1 n THR 67 Cb 0.59 -0.69 -0.03 0.00 -1.82 0.00 0.00 70.33 68.38 2wh1 n THR 67 CO 0.00 0.00 0.00 0.44 -0.64 0.00 0.00 175.07 174.87 2wh1 h ASP 68 N -2.16 -0.31 0.00 8.00 3.32 -1.96 -1.70 116.42 121.62 2wh1 h ASP 68 Ca -0.54 0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.52 2wh1 h ASP 68 Cb 1.35 0.08 0.00 0.00 0.22 0.00 0.00 39.33 40.98 2wh1 h ASP 68 CO 0.40 -0.20 0.00 1.07 -1.72 0.00 0.00 179.24 178.79 2wh1 n THR 69 N -3.07 1.04 -0.06 0.35 5.66 -1.26 -2.06 114.28 114.88 2wh1 n THR 69 Ca -0.04 0.26 -0.02 0.00 -3.05 0.00 0.00 64.05 61.20 2wh1 n THR 69 Cb 0.14 -1.26 -0.01 0.00 -1.55 0.00 0.00 70.33 67.66 2wh1 n THR 69 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2wh1 h ALA 70 N 2.00 0.00 -0.09 1.79 0.00 -1.76 -3.35 119.26 117.86 2wh1 h ALA 70 Ca 0.00 -0.21 0.03 0.00 0.00 0.00 0.00 54.91 54.73 2wh1 h ALA 70 Cb 0.00 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.99 2wh1 h ALA 70 CO 0.00 0.20 0.20 0.07 0.00 0.00 0.00 179.25 179.73 2wh1 h ARG 71 N -0.99 0.00 -0.62 0.00 0.11 -0.74 -0.64 114.38 111.50 2wh1 h ARG 71 Ca 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.06 2wh1 h ARG 71 Cb 0.20 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.26 2wh1 h ARG 71 CO 0.00 0.00 0.33 -0.09 0.10 0.00 0.00 179.97 180.31 2wh1 h ARG 72 N 0.00 0.88 0.00 0.08 2.43 -1.58 -2.02 114.38 114.18 2wh1 h ARG 72 Ca 0.04 -0.11 0.00 0.00 -0.81 0.00 0.00 59.98 59.10 2wh1 h ARG 72 Cb 0.44 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 2wh1 h ARG 72 CO -0.00 0.68 0.00 1.28 -1.51 0.00 0.00 179.97 180.42 2wh1 n LEU 73 N -4.54 0.00 0.01 3.80 4.77 -0.25 -2.76 117.00 118.04 2wh1 n LEU 73 Ca 0.04 0.06 -0.03 0.00 -0.03 0.00 0.00 56.01 56.06 2wh1 n LEU 73 Cb 0.10 -0.06 -0.10 0.00 -2.33 0.00 0.00 43.42 41.02 2wh1 n LEU 73 CO 0.37 -0.00 -0.37 0.18 -1.33 0.00 0.00 177.39 176.24 2wh1 n LEU 74 N -1.06 0.87 0.10 2.23 4.77 -0.77 -3.76 117.00 119.38 2wh1 n LEU 74 Ca 0.21 0.40 -0.24 0.00 -0.03 0.00 0.00 56.01 56.35 2wh1 n LEU 74 Cb 0.13 0.11 -0.15 0.00 -2.33 0.00 0.00 43.42 41.18 2wh1 n LEU 74 CO 0.18 0.23 -0.43 0.03 -1.33 0.00 0.00 177.39 176.08 2wh1 h ARG 75 N 0.00 0.45 0.00 3.23 3.08 -1.42 0.47 114.38 120.18 2wh1 h ARG 75 Ca -0.21 -0.76 0.00 0.00 0.07 0.00 0.00 59.98 59.08 2wh1 h ARG 75 Cb 1.74 0.28 0.00 0.00 0.08 0.00 0.00 29.97 32.08 2wh1 h ARG 75 CO 0.06 1.36 0.00 0.94 -1.07 0.00 0.00 179.97 181.26 2wh1 n GLN 76 N -3.63 0.32 0.00 0.04 7.27 -1.11 0.28 117.38 120.55 2wh1 n GLN 76 Ca -0.22 0.00 0.00 0.00 0.07 0.00 0.00 57.00 56.85 2wh1 n GLN 76 Cb 1.09 -1.27 0.00 0.00 2.41 0.00 0.00 30.24 32.47 2wh1 n GLN 76 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 2wh1 n ALA 77 N -0.77 0.93 -1.39 1.69 0.00 -1.21 -5.06 120.51 114.71 2wh1 n ALA 77 Ca 0.04 -0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.13 2wh1 n ALA 77 Cb 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.47 2wh1 n ALA 77 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wh1 n GLY 78 N 0.00 0.00 0.00 0.00 0.00 0.80 -4.93 105.19 101.05 2wh1 n GLY 78 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2wh1 n GLY 78 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2wh1 n VAL 79 N 1.55 0.00 0.02 1.61 0.31 -0.28 -4.75 118.33 116.78 2wh1 n VAL 79 Ca 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 64.34 64.34 2wh1 n VAL 79 Cb 0.00 0.26 -0.10 0.00 -0.91 0.00 0.00 33.84 33.10 2wh1 n VAL 79 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 2wh1 n PHE 80 N -0.23 0.66 -1.86 3.52 3.01 -1.26 -4.89 117.46 116.42 2wh1 n PHE 80 Ca 0.00 0.21 -0.42 0.00 1.01 0.00 0.00 57.45 58.25 2wh1 n PHE 80 Cb 0.00 -0.95 -0.03 0.00 -0.01 0.00 0.00 39.48 38.49 2wh1 n PHE 80 CO 0.00 0.00 0.00 0.50 1.01 0.00 0.00 176.76 178.27 2wh1 s ARG 81 N -3.04 4.16 0.00 -1.08 3.52 -1.26 -4.88 118.95 116.38 2wh1 s ARG 81 Ca -0.04 2.38 0.11 0.00 -0.13 0.00 0.00 55.73 58.04 2wh1 s ARG 81 Cb 0.09 -4.05 0.32 0.00 -1.56 0.00 0.00 34.95 29.76 2wh1 s ARG 81 CO 0.83 -0.89 1.26 0.00 -0.81 0.00 0.00 175.30 175.69 2wh1 n GLN 82 N 7.25 2.83 0.00 5.12 0.00 -1.26 -5.00 117.38 126.31 2wh1 n GLN 82 Ca 0.18 -2.07 0.00 0.00 0.00 0.00 0.00 57.00 55.12 2wh1 n GLN 82 Cb 0.42 -1.28 0.00 0.00 0.00 0.00 0.00 30.24 29.38 2wh1 n GLN 82 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.06 177.45 2wh1 n GLU 83 N 0.58 0.00 0.00 2.61 -0.58 -1.26 -5.28 120.64 116.71 2wh1 n GLU 83 Ca 0.12 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.86 2wh1 n GLU 83 Cb 0.43 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.30 2wh1 n GLU 83 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65