#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wfe s SER 2 N 0.00 -0.26 0.08 1.61 0.01 -1.26 -5.16 113.70 108.72 1wfe s SER 2 Ca 0.00 0.92 -0.26 0.00 1.31 0.00 0.00 55.95 57.92 1wfe s SER 2 Cb 0.00 1.38 0.07 0.00 0.21 0.00 0.00 66.02 67.69 1wfe s SER 2 CO 0.00 -0.24 0.65 -0.55 0.41 0.00 0.00 173.24 173.51 1wfe s SER 3 N 2.62 -0.58 -0.36 2.44 0.15 -1.26 -5.14 113.70 111.57 1wfe s SER 3 Ca 0.00 0.24 0.05 0.00 0.70 0.00 0.00 55.95 56.94 1wfe s SER 3 Cb -0.12 0.56 0.17 0.00 -1.71 0.00 0.00 66.02 64.92 1wfe s SER 3 CO -0.14 -0.82 0.52 -0.83 1.20 0.00 0.00 173.24 173.17 1wfe s GLY 4 N -2.20 -0.81 -0.78 9.45 0.00 -1.26 -5.08 107.32 106.64 1wfe s GLY 4 Ca -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 44.72 44.70 1wfe s GLY 4 CO -0.05 3.31 0.63 -0.45 0.00 0.00 0.00 173.10 176.54 1wfe s SER 5 N 2.01 5.59 0.04 1.64 0.15 -1.26 -5.06 113.70 116.81 1wfe s SER 5 Ca 0.14 -3.43 0.07 0.00 0.70 0.00 0.00 55.95 53.43 1wfe s SER 5 Cb -0.09 -1.86 -0.03 0.00 -1.71 0.00 0.00 66.02 62.33 1wfe s SER 5 CO -0.13 -0.24 -0.18 -0.55 1.20 0.00 0.00 173.24 173.34 1wfe s SER 6 N -0.00 3.79 0.00 5.45 0.15 -1.26 -5.09 113.70 116.73 1wfe s SER 6 Ca 0.23 -0.42 0.00 0.00 0.70 0.00 0.00 55.95 56.46 1wfe s SER 6 Cb -0.12 -0.61 0.00 0.00 -1.71 0.00 0.00 66.02 63.58 1wfe s SER 6 CO -0.10 0.26 0.00 0.61 1.20 0.00 0.00 173.24 175.21 1wfe n GLY 7 N 1.59 0.42 2.69 9.45 0.00 -1.26 -5.15 105.19 112.94 1wfe n GLY 7 Ca -0.16 0.65 -0.21 0.00 0.00 0.00 0.00 46.02 46.30 1wfe n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wfe s SER 9 N 2.25 0.72 0.02 0.00 1.04 -1.26 -5.19 113.70 111.28 1wfe s SER 9 Ca 0.05 -1.39 -0.16 0.00 0.48 0.00 0.00 55.95 54.93 1wfe s SER 9 Cb -0.16 0.66 0.03 0.00 0.10 0.00 0.00 66.02 66.65 1wfe s SER 9 CO -0.11 -1.29 0.35 -0.70 0.98 0.00 0.00 173.24 172.46 1wfe s GLU 10 N -3.15 0.80 -0.28 4.02 2.12 -1.26 -5.15 118.70 115.80 1wfe s GLU 10 Ca 0.29 -0.34 -0.05 0.00 0.36 0.00 0.00 54.97 55.23 1wfe s GLU 10 Cb -0.01 0.36 0.15 0.00 0.26 0.00 0.00 34.13 34.89 1wfe s GLU 10 CO 0.18 -0.25 0.56 0.08 -0.54 0.00 0.00 175.26 175.29 1wfe s VAL 11 N -2.09 -0.89 0.28 3.70 1.01 -1.26 -5.17 120.40 115.98 1wfe s VAL 11 Ca -0.08 0.02 0.02 0.00 0.00 0.00 0.00 61.98 61.94 1wfe s VAL 11 Cb -0.02 -0.92 -0.05 0.00 0.00 0.00 0.00 36.38 35.39 1wfe s VAL 11 CO -0.00 -0.01 0.10 0.20 0.00 0.00 0.00 175.10 175.40 1wfe s ASN 12 N 2.79 1.49 -0.16 3.32 -0.87 -1.26 -5.15 114.94 115.10 1wfe s ASN 12 Ca 0.07 -1.43 0.01 0.00 -1.57 0.00 0.00 52.86 49.94 1wfe s ASN 12 Cb -0.14 0.19 0.02 0.00 -0.02 0.00 0.00 41.25 41.30 1wfe s ASN 12 CO -0.18 -0.75 -0.17 -0.69 -2.57 0.00 0.00 177.10 172.74 1wfe s VAL 13 N -3.64 1.78 -0.32 1.60 1.01 -1.26 -5.10 120.40 114.47 1wfe s VAL 13 Ca 0.37 -0.77 -0.05 0.00 0.00 0.00 0.00 61.98 61.52 1wfe s VAL 13 Cb 0.07 -1.64 0.04 0.00 0.00 0.00 0.00 36.38 34.85 1wfe s VAL 13 CO 0.15 0.48 0.06 -0.69 0.00 0.00 0.00 175.10 175.10 1wfe s VAL 14 N 1.40 3.51 -0.09 2.92 1.01 -1.26 -5.09 120.40 122.80 1wfe s VAL 14 Ca 0.05 -1.16 0.00 0.00 0.00 0.00 0.00 61.98 60.87 1wfe s VAL 14 Cb -0.13 -2.97 -0.03 0.00 0.00 0.00 0.00 36.38 33.26 1wfe s VAL 14 CO -0.12 -0.11 -0.08 -0.54 0.00 0.00 0.00 175.10 174.25 1wfe s LYS 15 N 1.36 2.98 -0.01 2.72 -0.14 -1.26 -5.12 119.74 120.27 1wfe s LYS 15 Ca -0.02 -0.58 0.03 0.00 -1.36 0.00 0.00 55.97 54.04 1wfe s LYS 15 Cb -0.19 -2.63 -0.03 0.00 -1.68 0.00 0.00 37.83 33.30 1wfe s LYS 15 CO 0.01 0.51 -0.09 -2.00 -0.76 0.00 0.00 175.35 173.02 1wfe s GLU 16 N -0.40 2.53 0.35 1.68 2.12 -1.26 -5.11 118.70 118.61 1wfe s GLU 16 Ca 0.06 -0.72 -0.26 0.00 0.36 0.00 0.00 54.97 54.41 1wfe s GLU 16 Cb -0.12 -2.46 -0.09 0.00 0.26 0.00 0.00 34.13 31.71 1wfe s GLU 16 CO 0.02 0.61 1.04 -0.98 -0.54 0.00 0.00 175.26 175.42 1wfe s ARG 17 N -1.21 4.37 1.17 4.30 1.04 -1.26 -5.05 118.95 122.31 1wfe s ARG 17 Ca 0.15 1.56 -0.18 0.00 -1.04 0.00 0.00 55.73 56.22 1wfe s ARG 17 Cb -0.11 -2.77 0.27 0.00 -2.04 0.00 0.00 34.95 30.30 1wfe s ARG 17 CO 0.05 0.03 1.11 -1.25 -0.04 0.00 0.00 175.30 175.20 1wfe s PRO 18 N -2.12 -0.93 0.47 3.89 0.04 -1.26 -5.02 135.00 130.07 1wfe s PRO 18 Ca 0.53 0.03 -0.19 0.00 0.04 0.00 0.00 61.00 61.41 1wfe s PRO 18 Cb -0.24 -1.62 -0.09 0.00 0.04 0.00 0.00 34.50 32.58 1wfe s PRO 18 CO 0.31 -3.54 0.97 0.21 0.04 0.00 0.00 177.00 174.99 1wfe s LYS 19 N -5.33 4.07 -0.29 4.56 2.20 -1.26 -5.07 119.74 118.63 1wfe s LYS 19 Ca 0.70 1.06 -0.16 0.00 -0.36 0.00 0.00 55.97 57.21 1wfe s LYS 19 Cb -0.11 -2.15 0.16 0.00 -1.51 0.00 0.00 37.83 34.21 1wfe s LYS 19 CO 0.56 -0.17 1.02 -0.08 -0.36 0.00 0.00 175.35 176.33 1wfe s THR 20 N -2.37 -0.03 -0.62 3.43 -1.32 -1.26 -5.09 115.64 108.38 1wfe s THR 20 Ca 0.61 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 61.15 1wfe s THR 20 Cb -0.10 -1.00 0.26 0.00 -1.51 0.00 0.00 72.50 70.15 1wfe s THR 20 CO 0.22 0.00 0.75 -0.90 -2.21 0.00 0.00 174.62 172.47 1wfe n ASP 21 N 3.67 3.58 -3.79 8.08 5.75 -1.26 -4.90 116.55 127.68 1wfe n ASP 21 Ca -0.18 -3.41 -0.23 0.00 -0.01 0.00 0.00 54.79 50.96 1wfe n ASP 21 Cb 0.57 -0.66 -0.07 0.00 -1.03 0.00 0.00 41.12 39.93 1wfe n ASP 21 CO 0.00 0.00 0.00 1.21 -0.11 0.00 0.00 177.20 178.30 1wfe n GLU 22 N 0.81 -0.94 -2.70 0.11 4.07 -1.26 -4.77 120.64 115.96 1wfe n GLU 22 Ca 0.29 0.07 -0.42 0.00 -0.06 0.00 0.00 57.16 57.04 1wfe n GLU 22 Cb 0.42 -2.62 -0.03 0.00 -0.06 0.00 0.00 31.44 29.15 1wfe n GLU 22 CO 0.00 0.00 0.00 -3.38 -0.06 0.00 0.00 177.13 173.69 1wfe s HIS 23 N -3.88 2.78 -0.45 4.31 -3.43 -1.26 -4.97 115.29 108.38 1wfe s HIS 23 Ca 0.05 -1.12 -0.27 0.00 -0.80 0.00 0.00 55.06 52.92 1wfe s HIS 23 Cb -0.03 -4.55 0.03 0.00 -1.43 0.00 0.00 32.58 26.60 1wfe s HIS 23 CO 0.72 -1.76 1.01 -1.59 -2.00 0.00 0.00 174.74 171.12 1wfe s LYS 24 N 4.04 3.67 -0.16 -0.38 -2.85 -1.26 -5.02 119.74 117.79 1wfe s LYS 24 Ca 0.42 0.41 0.01 0.00 -1.00 0.00 0.00 55.97 55.81 1wfe s LYS 24 Cb -0.01 -3.89 0.00 0.00 -2.06 0.00 0.00 37.83 31.87 1wfe s LYS 24 CO -0.08 -1.23 -0.17 -1.54 0.10 0.00 0.00 175.35 172.42 1wfe s SER 25 N 2.26 3.45 -0.25 0.03 1.04 -1.26 -3.91 113.70 115.07 1wfe s SER 25 Ca 0.42 -0.53 -0.11 0.00 0.48 0.00 0.00 55.95 56.20 1wfe s SER 25 Cb -0.09 -1.52 -0.05 0.00 0.10 0.00 0.00 66.02 64.45 1wfe s SER 25 CO 0.27 0.07 0.20 -0.31 0.98 0.00 0.00 173.24 174.44 1wfe s TYR 26 N 0.92 3.29 0.14 5.02 1.51 -0.76 -4.85 117.35 122.62 1wfe s TYR 26 Ca -0.04 0.23 -0.31 0.00 -1.01 0.00 0.00 57.07 55.95 1wfe s TYR 26 Cb -0.15 -2.33 -0.08 0.00 -0.11 0.00 0.00 41.96 39.28 1wfe s TYR 26 CO -0.03 -0.02 1.38 -1.12 -1.11 0.00 0.00 175.55 174.66 1wfe s SER 27 N 1.28 6.82 0.47 2.29 0.01 -1.26 -3.26 113.70 120.05 1wfe s SER 27 Ca 0.09 2.37 -0.24 0.00 1.31 0.00 0.00 55.95 59.48 1wfe s SER 27 Cb -0.14 -2.59 -0.08 0.00 0.21 0.00 0.00 66.02 63.41 1wfe s SER 27 CO 0.07 -0.64 1.25 0.00 0.41 0.00 0.00 173.24 174.33 1wfe n SER 29 N -0.20 3.39 -4.84 0.00 2.88 0.31 -4.88 113.62 110.29 1wfe n SER 29 Ca 0.08 -2.70 -0.23 0.00 -1.33 0.00 0.00 58.87 54.70 1wfe n SER 29 Cb 0.42 -0.65 0.07 0.00 -0.75 0.00 0.00 64.21 63.30 1wfe n SER 29 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 1wfe s PHE 30 N -1.74 2.33 -0.67 0.66 5.36 -1.26 -5.03 117.98 117.62 1wfe s PHE 30 Ca 0.28 -0.06 -0.13 0.00 -0.96 0.00 0.00 56.93 56.06 1wfe s PHE 30 Cb 0.23 -2.92 0.17 0.00 -0.34 0.00 0.00 43.02 40.17 1wfe s PHE 30 CO 0.06 -1.30 0.60 0.21 -1.46 0.00 0.00 175.22 173.34 1wfe s LYS 31 N -4.99 3.19 0.00 10.12 2.20 -1.26 -4.42 119.74 124.58 1wfe s LYS 31 Ca 0.61 -2.13 0.00 0.00 -0.36 0.00 0.00 55.97 54.10 1wfe s LYS 31 Cb -0.08 -4.28 0.00 0.00 -1.51 0.00 0.00 37.83 31.96 1wfe s LYS 31 CO 0.42 -1.29 0.00 0.41 -0.36 0.00 0.00 175.35 174.53 1wfe n GLY 32 N 4.48 0.97 0.01 5.54 0.00 -1.26 -4.99 105.19 109.94 1wfe n GLY 32 Ca 0.01 -0.54 0.07 0.00 0.00 0.00 0.00 46.02 45.57 1wfe n GLY 32 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wfe n THR 34 N -2.04 -0.83 -4.55 0.00 -2.24 -1.26 -4.89 114.28 98.47 1wfe n THR 34 Ca -0.03 -0.28 -0.25 0.00 -2.27 0.00 0.00 64.05 61.22 1wfe n THR 34 Cb 0.41 -0.75 -0.14 0.00 -2.10 0.00 0.00 70.33 67.75 1wfe n THR 34 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1wfe s ASP 35 N -3.91 2.47 0.14 3.42 1.01 -1.26 -5.03 116.67 113.51 1wfe s ASP 35 Ca 0.09 -0.56 -0.01 0.00 0.71 0.00 0.00 52.55 52.79 1wfe s ASP 35 Cb -0.05 -0.19 -0.04 0.00 1.01 0.00 0.00 42.92 43.65 1wfe s ASP 35 CO 0.52 0.13 0.06 0.68 0.21 0.00 0.00 175.17 176.78 1wfe s VAL 36 N -0.89 0.10 0.04 -1.27 -7.23 -1.26 -0.03 120.40 109.86 1wfe s VAL 36 Ca 0.07 -1.92 -0.17 0.00 -1.81 0.00 0.00 61.98 58.15 1wfe s VAL 36 Cb -0.09 -2.11 0.03 0.00 0.56 0.00 0.00 36.38 34.77 1wfe s VAL 36 CO 0.02 -0.40 0.37 -1.61 -0.31 0.00 0.00 175.10 173.18 1wfe s GLU 37 N -4.06 0.87 0.23 4.82 0.41 -1.20 -4.93 118.70 114.85 1wfe s GLU 37 Ca 0.26 -0.40 -0.06 0.00 -0.41 0.00 0.00 54.97 54.36 1wfe s GLU 37 Cb 0.07 0.39 0.32 0.00 -1.78 0.00 0.00 34.13 33.13 1wfe s GLU 37 CO 0.03 -0.29 1.83 -0.07 -0.49 0.00 0.00 175.26 176.27 1wfe h LEU 38 N 3.12 0.70-10.67 1.80 3.38 -1.93 -2.02 115.31 109.68 1wfe h LEU 38 Ca -0.31 0.03 -0.47 0.00 0.09 0.00 0.00 57.88 57.22 1wfe h LEU 38 Cb 1.20 -0.11 0.07 0.00 0.09 0.00 0.00 40.66 41.91 1wfe h LEU 38 CO 0.44 0.43 0.06 0.68 0.09 0.00 0.00 178.44 180.15 1wfe s VAL 39 N -6.06 2.21 -0.30 1.22 -7.23 -1.26 -4.44 120.40 104.54 1wfe s VAL 39 Ca -0.13 -0.65 0.03 0.00 -1.81 0.00 0.00 61.98 59.43 1wfe s VAL 39 Cb 0.18 -2.57 0.08 0.00 0.56 0.00 0.00 36.38 34.64 1wfe s VAL 39 CO 0.78 0.00 0.00 0.00 -0.31 0.00 0.00 175.10 175.57 1wfe s ALA 40 N -3.04 2.55 -0.83 1.32 0.00 -1.26 -4.38 121.76 116.12 1wfe s ALA 40 Ca 0.64 -2.10 -0.22 0.00 0.00 0.00 0.00 51.96 50.28 1wfe s ALA 40 Cb -0.06 -1.77 0.08 0.00 0.00 0.00 0.00 23.12 21.37 1wfe s ALA 40 CO 0.43 -1.50 1.16 0.08 0.00 0.00 0.00 175.76 175.93 1wfe s VAL 41 N 1.09 4.28 0.22 0.00 1.01 -1.25 -4.96 120.40 120.80 1wfe s VAL 41 Ca 0.04 -0.72 -0.15 0.00 0.00 0.00 0.00 61.98 61.14 1wfe s VAL 41 Cb -0.19 -4.83 -0.08 0.00 0.00 0.00 0.00 36.38 31.28 1wfe s VAL 41 CO -0.09 -1.63 0.65 -0.63 0.00 0.00 0.00 175.10 173.40 1wfe s ILE 42 N 4.05 4.74 -0.21 2.22 -1.09 -1.26 -0.47 121.20 129.18 1wfe s ILE 42 Ca 0.32 0.94 -0.12 0.00 -2.23 0.00 0.00 60.65 59.57 1wfe s ILE 42 Cb -0.08 -3.73 -0.05 0.00 -1.58 0.00 0.00 42.46 37.02 1wfe s ILE 42 CO 0.00 0.09 0.21 0.00 -1.23 0.00 0.00 174.94 174.02 1wfe n PRO 44 N 4.00 0.49 -0.00 0.00 -0.04 -1.26 0.42 135.00 138.61 1wfe n PRO 44 Ca -0.14 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.30 1wfe n PRO 44 Cb 0.52 -1.18 -0.01 0.00 -0.04 0.00 0.00 33.50 32.79 1wfe n PRO 44 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1wfe n TYR 45 N -0.68 0.00 1.11 0.54 4.02 -1.26 -4.75 117.16 116.13 1wfe n TYR 45 Ca 0.04 0.00 0.13 0.00 -0.01 0.00 0.00 57.90 58.06 1wfe n TYR 45 Cb 0.02 -0.12 0.32 0.00 -0.02 0.00 0.00 39.34 39.55 1wfe n TYR 45 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1wfe n GLU 47 N -1.18 -5.47 -4.23 0.00 1.02 0.17 -4.96 120.64 105.99 1wfe n GLU 47 Ca 0.08 0.68 -0.20 0.00 -0.02 0.00 0.00 57.16 57.71 1wfe n GLU 47 Cb 0.34 -5.39 -0.12 0.00 -0.02 0.00 0.00 31.44 26.25 1wfe n GLU 47 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1wfe s LYS 48 N -5.90 0.97 -0.14 3.49 1.02 -1.25 -4.80 119.74 113.13 1wfe s LYS 48 Ca 0.08 -1.11 -0.18 0.00 0.02 0.00 0.00 55.97 54.78 1wfe s LYS 48 Cb -0.04 -0.99 -0.04 0.00 -0.52 0.00 0.00 37.83 36.24 1wfe s LYS 48 CO 0.79 0.21 0.48 0.54 -0.92 0.00 0.00 175.35 176.46 1wfe s ASN 49 N -2.04 6.64 0.28 2.83 4.22 -1.26 -0.78 114.94 124.84 1wfe s ASN 49 Ca 0.04 0.77 0.04 0.00 -2.14 0.00 0.00 52.86 51.56 1wfe s ASN 49 Cb -0.08 -2.29 -0.06 0.00 1.28 0.00 0.00 41.25 40.11 1wfe s ASN 49 CO 0.03 -0.05 0.03 -0.36 -2.04 0.00 0.00 177.10 174.72 1wfe s PHE 50 N 0.90 1.77 0.36 1.54 0.40 0.38 -0.53 117.98 122.80 1wfe s PHE 50 Ca 0.25 -0.95 -0.23 0.00 -0.60 0.00 0.00 56.93 55.40 1wfe s PHE 50 Cb -0.15 -1.09 -0.10 0.00 0.51 0.00 0.00 43.02 42.19 1wfe s PHE 50 CO 0.10 -0.03 0.92 0.00 0.70 0.00 0.00 175.22 176.91 1wfe n LEU 52 N 0.07 0.30 -0.21 0.00 7.99 -1.26 0.24 117.00 124.13 1wfe n LEU 52 Ca 0.04 1.41 -0.07 0.00 -0.01 0.00 0.00 56.01 57.37 1wfe n LEU 52 Cb 0.52 -0.69 0.03 0.00 -0.11 0.00 0.00 43.42 43.17 1wfe n LEU 52 CO 0.41 -1.58 0.99 0.03 -1.51 0.00 0.00 177.39 175.74 1wfe h ARG 53 N 0.00 0.88 -0.70 3.23 3.08 -2.00 -2.89 114.38 115.98 1wfe h ARG 53 Ca 0.72 -0.15 -0.42 0.00 0.07 0.00 0.00 59.98 60.20 1wfe h ARG 53 Cb 1.92 -0.15 -0.24 0.00 0.08 0.00 0.00 29.97 31.58 1wfe h ARG 53 CO -0.65 0.74 0.18 0.72 -1.07 0.00 0.00 179.97 179.89 1wfe n HIS 54 N -4.48 2.27 0.06 3.04 8.25 0.66 -4.59 115.22 120.42 1wfe n HIS 54 Ca 0.04 -2.08 -0.14 0.00 -0.26 0.00 0.00 57.72 55.28 1wfe n HIS 54 Cb 0.15 -0.79 -0.04 0.00 1.12 0.00 0.00 29.99 30.44 1wfe n HIS 54 CO 0.00 0.00 0.00 0.07 0.64 0.00 0.00 176.34 177.05 1wfe h ARG 55 N 1.40 0.47 -7.18 -0.41 0.11 -0.19 -3.39 114.38 105.19 1wfe h ARG 55 Ca 0.43 -0.48 -0.44 0.00 0.10 0.00 0.00 59.98 59.59 1wfe h ARG 55 Cb 1.73 0.13 0.20 0.00 1.11 0.00 0.00 29.97 33.15 1wfe h ARG 55 CO 0.88 1.12 0.04 -1.58 0.10 0.00 0.00 179.97 180.53 1wfe s HIS 56 N -3.36 1.47 -0.08 4.08 2.46 -1.26 -4.90 115.29 113.70 1wfe s HIS 56 Ca -0.06 1.13 -0.26 0.00 0.47 0.00 0.00 55.06 56.33 1wfe s HIS 56 Cb 0.09 -3.13 -0.26 0.00 -0.13 0.00 0.00 32.58 29.15 1wfe s HIS 56 CO 0.87 -3.75 0.91 1.96 -2.47 0.00 0.00 174.74 172.27 1wfe h GLN 57 N -2.53 0.12 -1.95 2.88 4.20 -1.99 -3.30 115.11 112.53 1wfe h GLN 57 Ca -0.61 -0.16 -0.02 0.00 0.06 0.00 0.00 58.65 57.91 1wfe h GLN 57 Cb 1.34 0.05 -0.01 0.00 0.30 0.00 0.00 27.48 29.16 1wfe h GLN 57 CO 0.52 0.99 0.03 -1.13 -0.67 0.00 0.00 178.83 178.57 1wfe n SER 58 N -4.49 5.40 0.00 1.46 3.41 -1.26 -3.17 113.62 114.96 1wfe n SER 58 Ca -0.11 -2.45 0.00 0.00 -0.26 0.00 0.00 58.87 56.05 1wfe n SER 58 Cb 0.54 -1.12 0.00 0.00 -0.26 0.00 0.00 64.21 63.38 1wfe n SER 58 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1wfe n ASP 59 N 1.40 1.18 -2.16 4.04 9.92 -1.24 -4.82 116.55 124.87 1wfe n ASP 59 Ca 0.02 0.00 -0.22 0.00 -0.53 0.00 0.00 54.79 54.06 1wfe n ASP 59 Cb 0.51 0.02 0.19 0.00 -0.64 0.00 0.00 41.12 41.19 1wfe n ASP 59 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wfe n HIS 60 N -1.70 2.95 -4.25 1.24 1.44 -1.21 -4.91 115.22 108.78 1wfe n HIS 60 Ca 0.00 -1.81 -0.32 0.00 -2.01 0.00 0.00 57.72 53.57 1wfe n HIS 60 Cb 0.14 -0.91 -0.06 0.00 0.12 0.00 0.00 29.99 29.27 1wfe n HIS 60 CO 0.00 0.00 0.00 -0.40 -2.81 0.00 0.00 176.34 173.13 1wfe n ASP 61 N -1.11 -0.49 -4.68 4.39 5.68 -1.25 -4.69 116.55 114.39 1wfe n ASP 61 Ca 0.58 -1.16 -0.62 0.00 -0.50 0.00 0.00 54.79 53.09 1wfe n ASP 61 Cb 1.63 -2.16 -0.09 0.00 -1.14 0.00 0.00 41.12 39.36 1wfe n ASP 61 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1wfe h GLU 63 N 6.74 0.90 -0.57 0.00 4.11 -1.93 -3.04 114.58 120.79 1wfe h GLU 63 Ca -0.41 -0.33 0.05 0.00 0.07 0.00 0.00 59.36 58.74 1wfe h GLU 63 Cb 1.35 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 30.49 1wfe h GLU 63 CO 0.98 0.97 0.30 0.87 0.07 0.00 0.00 179.01 182.20 1wfe h LYS 64 N 0.80 0.55 -5.51 1.06 1.79 -1.91 -3.44 116.57 109.91 1wfe h LYS 64 Ca 0.13 -0.03 -0.52 0.00 -2.18 0.00 0.00 60.65 58.05 1wfe h LYS 64 Cb 0.66 -0.12 0.21 0.00 -1.58 0.00 0.00 32.23 31.39 1wfe h LYS 64 CO 0.05 0.36 -1.54 1.28 -1.08 0.00 0.00 179.45 178.52 1wfe n LEU 65 N -4.85 -4.98 -1.86 2.94 4.77 -1.15 -4.70 117.00 107.17 1wfe n LEU 65 Ca 0.06 0.28 -0.09 0.00 -0.03 0.00 0.00 56.01 56.23 1wfe n LEU 65 Cb 0.15 -0.72 -0.09 0.00 -2.33 0.00 0.00 43.42 40.43 1wfe n LEU 65 CO 0.29 -5.25 1.38 1.21 -1.33 0.00 0.00 177.39 173.68 1wfe n GLU 66 N 2.05 1.68 -4.96 3.23 4.07 -1.26 -4.82 120.64 120.63 1wfe n GLU 66 Ca 0.01 -0.80 -0.29 0.00 -0.06 0.00 0.00 57.16 56.01 1wfe n GLU 66 Cb 0.49 -1.64 -0.17 0.00 -0.06 0.00 0.00 31.44 30.06 1wfe n GLU 66 CO 0.00 0.00 0.00 0.08 -0.06 0.00 0.00 177.13 177.15 1wfe s VAL 67 N 0.18 1.68 -0.39 6.31 1.01 -1.26 -5.11 120.40 122.83 1wfe s VAL 67 Ca 0.41 -0.80 -0.09 0.00 0.00 0.00 0.00 61.98 61.49 1wfe s VAL 67 Cb 0.21 -1.48 0.05 0.00 0.00 0.00 0.00 36.38 35.17 1wfe s VAL 67 CO -0.02 0.48 0.22 0.00 0.00 0.00 0.00 175.10 175.78 1wfe s ALA 68 N 0.46 3.25 -0.04 5.51 0.00 -1.26 -4.97 121.76 124.72 1wfe s ALA 68 Ca -0.17 -1.94 0.05 0.00 0.00 0.00 0.00 51.96 49.90 1wfe s ALA 68 Cb -0.17 -2.58 -0.03 0.00 0.00 0.00 0.00 23.12 20.34 1wfe s ALA 68 CO 0.07 -1.52 -0.16 -1.59 0.00 0.00 0.00 175.76 172.56 1wfe s LYS 69 N 1.47 2.40 0.00 0.00 0.00 -1.26 -5.00 119.74 117.36 1wfe s LYS 69 Ca 0.02 -0.76 0.05 0.00 0.00 0.00 0.00 55.97 55.28 1wfe s LYS 69 Cb -0.21 -2.31 0.29 0.00 0.00 0.00 0.00 37.83 35.60 1wfe s LYS 69 CO 0.04 0.61 0.75 -0.35 0.00 0.00 0.00 175.35 176.40 1wfe n PRO 70 N 2.25 0.49 -0.62 1.78 -0.04 -1.26 -4.84 135.00 132.75 1wfe n PRO 70 Ca -0.17 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.02 1wfe n PRO 70 Cb 0.52 -1.15 0.16 0.00 -0.04 0.00 0.00 33.50 32.98 1wfe n PRO 70 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1wfe n ARG 71 N -0.65 -1.89 -1.82 0.54 5.12 -1.26 -4.96 116.66 111.73 1wfe n ARG 71 Ca 0.04 -0.55 -0.30 0.00 -1.93 0.00 0.00 57.85 55.11 1wfe n ARG 71 Cb 0.02 -1.56 0.07 0.00 -1.16 0.00 0.00 32.46 29.82 1wfe n ARG 71 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1wfe s MET 72 N -3.40 2.45 0.23 5.56 0.23 -1.26 -5.09 119.30 118.02 1wfe s MET 72 Ca 0.47 0.41 -0.05 0.00 -1.03 0.00 0.00 55.69 55.49 1wfe s MET 72 Cb -0.08 -1.98 0.02 0.00 -1.53 0.00 0.00 34.83 31.26 1wfe s MET 72 CO 0.52 -1.31 0.39 0.00 -2.03 0.00 0.00 175.02 172.59 1wfe n ALA 73 N -3.18 -0.62 -3.28 3.16 0.00 -1.26 -4.97 120.51 110.36 1wfe n ALA 73 Ca 0.07 -0.90 -0.17 0.00 0.00 0.00 0.00 53.44 52.44 1wfe n ALA 73 Cb 0.58 0.72 0.06 0.00 0.00 0.00 0.00 19.45 20.81 1wfe n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wfe n ALA 74 N -1.55 -1.15 -3.71 0.00 0.00 -1.26 -5.02 120.51 107.82 1wfe n ALA 74 Ca -0.09 0.22 -0.24 0.00 0.00 0.00 0.00 53.44 53.33 1wfe n ALA 74 Cb 0.36 -3.72 -0.17 0.00 0.00 0.00 0.00 19.45 15.92 1wfe n ALA 74 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1wfe s THR 75 N -3.25 0.78 0.30 0.00 2.01 -1.26 -5.13 115.64 109.09 1wfe s THR 75 Ca 0.33 -0.20 -0.20 0.00 0.31 0.00 0.00 61.69 61.93 1wfe s THR 75 Cb -0.15 -0.81 0.03 0.00 0.01 0.00 0.00 72.50 71.58 1wfe s THR 75 CO 0.56 0.31 0.74 0.00 -0.69 0.00 0.00 174.62 175.54 1wfe s GLN 76 N 1.34 1.87 -0.32 4.92 -2.07 -1.26 -5.14 119.66 119.00 1wfe s GLN 76 Ca -0.03 -1.08 0.01 0.00 -1.82 0.00 0.00 55.36 52.44 1wfe s GLN 76 Cb -0.14 0.61 0.10 0.00 -1.09 0.00 0.00 33.01 32.49 1wfe s GLN 76 CO -0.03 -0.86 0.08 -1.59 -1.32 0.00 0.00 175.29 171.57 1wfe s LYS 77 N -3.55 0.98 -0.48 9.60 -2.85 -1.26 -5.07 119.74 117.11 1wfe s LYS 77 Ca 0.12 -1.36 -0.26 0.00 -1.00 0.00 0.00 55.97 53.47 1wfe s LYS 77 Cb -0.06 -2.42 -0.07 0.00 -2.06 0.00 0.00 37.83 33.23 1wfe s LYS 77 CO 0.08 -0.97 2.38 -0.51 0.10 0.00 0.00 175.35 176.42 1wfe s LEU 78 N 1.36 3.40 -0.18 2.77 1.02 -1.26 -4.89 118.68 120.90 1wfe s LEU 78 Ca 0.10 1.09 -0.15 0.00 0.02 0.00 0.00 54.13 55.20 1wfe s LEU 78 Cb -0.18 -2.56 0.05 0.00 0.02 0.00 0.00 46.19 43.52 1wfe s LEU 78 CO -0.19 -2.81 0.47 0.54 0.02 0.00 0.00 176.35 174.38 1wfe s VAL 79 N 11.88 -0.01 0.04 -1.59 0.11 -1.26 -5.17 120.40 124.40 1wfe s VAL 79 Ca 0.96 0.02 0.05 0.00 -2.93 0.00 0.00 61.98 60.09 1wfe s VAL 79 Cb -0.18 -0.67 -0.02 0.00 -1.53 0.00 0.00 36.38 33.98 1wfe s VAL 79 CO 0.26 0.01 -0.14 0.00 -3.33 0.00 0.00 175.10 171.90 1wfe s ARG 80 N 0.62 0.94 0.43 1.54 1.70 -1.26 -5.12 118.95 117.80 1wfe s ARG 80 Ca -0.03 -0.78 -0.23 0.00 -0.47 0.00 0.00 55.73 54.22 1wfe s ARG 80 Cb -0.05 -0.96 -0.11 0.00 -0.57 0.00 0.00 34.95 33.27 1wfe s ARG 80 CO -0.04 0.24 0.86 0.45 -1.08 0.00 0.00 175.30 175.73 1wfe n SER 81 N 1.85 0.55 -2.70 -2.89 2.88 -1.26 -5.00 113.62 107.06 1wfe n SER 81 Ca -0.18 0.98 0.00 0.00 -1.33 0.00 0.00 58.87 58.34 1wfe n SER 81 Cb 0.55 -1.28 0.00 0.00 -0.75 0.00 0.00 64.21 62.73 1wfe n SER 81 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wfe n GLY 82 N 1.38 0.51 0.06 0.46 0.00 -1.26 -4.85 105.19 101.49 1wfe n GLY 82 Ca 0.10 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.55 1wfe n GLY 82 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wfe n PRO 83 N 0.00 0.49 -0.99 1.61 -0.04 -1.26 -4.84 135.00 129.98 1wfe n PRO 83 Ca 0.00 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.28 1wfe n PRO 83 Cb 0.00 -1.03 -0.13 0.00 -0.04 0.00 0.00 33.50 32.30 1wfe n PRO 83 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1wfe n SER 84 N -0.42 -0.60 -4.33 3.54 2.88 -1.26 -4.84 113.62 108.60 1wfe n SER 84 Ca 0.00 -0.21 -0.32 0.00 -1.33 0.00 0.00 58.87 57.02 1wfe n SER 84 Cb 0.01 -0.43 -0.15 0.00 -0.75 0.00 0.00 64.21 62.89 1wfe n SER 84 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wfe s SER 85 N 1.91 3.36 0.00 -3.46 1.04 -1.26 -5.20 113.70 110.09 1wfe s SER 85 Ca 0.88 -0.42 0.00 0.00 0.48 0.00 0.00 55.95 56.89 1wfe s SER 85 Cb -0.65 -0.83 0.00 0.00 0.10 0.00 0.00 66.02 64.65 1wfe s SER 85 CO 0.36 0.27 0.00 0.61 0.98 0.00 0.00 173.24 175.46