#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 -0.77 0.48 1.61 0.15 -1.26 -5.18 113.70 108.74 1wfe s SER 2 Ca 0.00 1.28 0.08 0.00 0.70 0.00 0.00 55.95 58.01 1wfe s SER 2 Cb 0.00 1.31 0.04 0.00 -1.71 0.00 0.00 66.02 65.66 1wfe s SER 2 CO 0.00 -0.21 0.66 -0.55 1.20 0.00 0.00 173.24 174.34 1wfe s SER 3 N 1.27 5.44 0.00 5.45 0.15 -1.26 -5.13 113.70 119.62 1wfe s SER 3 Ca -0.07 -0.52 0.00 0.00 0.70 0.00 0.00 55.95 56.06 1wfe s SER 3 Cb -0.05 -0.38 0.00 0.00 -1.71 0.00 0.00 66.02 63.89 1wfe s SER 3 CO -0.15 -0.99 0.00 0.61 1.20 0.00 0.00 173.24 173.92 1wfe n GLY 4 N -2.02 1.00 3.50 9.45 0.00 -1.26 -5.17 105.19 110.69 1wfe n GLY 4 Ca 0.10 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.02 1wfe n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wfe s SER 5 N -0.31 -0.43 0.19 1.61 0.01 -1.26 -5.19 113.70 108.33 1wfe s SER 5 Ca 0.00 -0.22 -0.02 0.00 1.31 0.00 0.00 55.95 57.02 1wfe s SER 5 Cb 0.00 0.60 -0.04 0.00 0.21 0.00 0.00 66.02 66.80 1wfe s SER 5 CO 0.00 -1.04 0.15 -0.55 0.41 0.00 0.00 173.24 172.22 1wfe s SER 6 N -2.81 0.15 0.00 2.44 0.15 -1.26 -5.17 113.70 107.20 1wfe s SER 6 Ca 0.04 -1.30 0.00 0.00 0.70 0.00 0.00 55.95 55.39 1wfe s SER 6 Cb -0.02 0.39 0.00 0.00 -1.71 0.00 0.00 66.02 64.68 1wfe s SER 6 CO -0.08 -0.85 0.00 0.61 1.20 0.00 0.00 173.24 174.12 1wfe n GLY 7 N -0.25 2.13 3.14 9.45 0.00 -1.26 -5.17 105.19 113.23 1wfe n GLY 7 Ca 0.00 -0.26 -0.23 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.50 -0.51 0.84 0.00 1.04 -1.26 -5.18 113.70 108.12 1wfe s SER 9 Ca 0.05 0.81 -0.06 0.00 0.48 0.00 0.00 55.95 57.23 1wfe s SER 9 Cb -0.06 1.24 0.18 0.00 0.10 0.00 0.00 66.02 67.47 1wfe s SER 9 CO -0.00 -0.13 1.14 -1.84 0.98 0.00 0.00 173.24 173.39 1wfe n GLU 10 N 3.79 -0.55 -3.68 4.02 -0.00 -1.26 -5.12 120.64 117.83 1wfe n GLU 10 Ca -0.18 -2.54 -0.13 0.00 -0.00 0.00 0.00 57.16 54.30 1wfe n GLU 10 Cb 0.57 -0.93 -0.09 0.00 -0.00 0.00 0.00 31.44 31.00 1wfe n GLU 10 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.13 177.21 1wfe s VAL 11 N -3.45 -0.00 -0.47 3.84 1.01 -1.26 -5.11 120.40 114.97 1wfe s VAL 11 Ca 0.71 0.00 -0.44 0.00 0.00 0.00 0.00 61.98 62.25 1wfe s VAL 11 Cb -0.03 -0.78 -0.18 0.00 0.00 0.00 0.00 36.38 35.38 1wfe s VAL 11 CO 0.48 0.00 1.93 -0.46 0.00 0.00 0.00 175.10 177.05 1wfe n ASN 12 N 2.87 1.17 -3.49 3.32 0.23 -1.26 -4.89 115.26 113.21 1wfe n ASN 12 Ca -0.14 0.86 0.01 0.00 -0.53 0.00 0.00 54.58 54.78 1wfe n ASN 12 Cb 0.56 -0.95 -0.04 0.00 -2.08 0.00 0.00 39.78 37.28 1wfe n ASN 12 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1wfe s VAL 13 N 4.89 -0.69 -0.40 3.53 0.11 -1.26 -5.12 120.40 121.45 1wfe s VAL 13 Ca 1.12 0.00 -0.45 0.00 -2.93 0.00 0.00 61.98 59.73 1wfe s VAL 13 Cb -1.41 -1.00 -0.19 0.00 -1.53 0.00 0.00 36.38 32.25 1wfe s VAL 13 CO 0.70 0.00 1.59 0.55 -3.33 0.00 0.00 175.10 174.61 1wfe n VAL 14 N 5.16 0.08 -3.54 2.04 3.14 -1.26 -4.90 118.33 119.04 1wfe n VAL 14 Ca -0.10 -0.01 -0.36 0.00 -2.96 0.00 0.00 64.34 60.90 1wfe n VAL 14 Cb 0.51 -0.65 -0.07 0.00 -1.06 0.00 0.00 33.84 32.57 1wfe n VAL 14 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 1wfe s LYS 15 N 2.88 4.24 -0.91 1.45 2.20 -1.26 -4.97 119.74 123.37 1wfe s LYS 15 Ca 1.02 0.09 -0.28 0.00 -0.36 0.00 0.00 55.97 56.45 1wfe s LYS 15 Cb -1.37 -3.42 -0.21 0.00 -1.51 0.00 0.00 37.83 31.33 1wfe s LYS 15 CO 0.76 0.25 2.59 -0.85 -0.36 0.00 0.00 175.35 177.74 1wfe n GLU 16 N 3.53 0.18 -4.89 4.03 0.28 -1.26 -4.88 120.64 117.63 1wfe n GLU 16 Ca -0.12 -0.02 -0.33 0.00 -0.16 0.00 0.00 57.16 56.53 1wfe n GLU 16 Cb 0.52 -1.81 -0.15 0.00 1.43 0.00 0.00 31.44 31.43 1wfe n GLU 16 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 177.13 177.47 1wfe s ARG 17 N 8.68 3.19 -0.72 3.44 3.52 -1.26 -5.06 118.95 130.74 1wfe s ARG 17 Ca 1.29 -0.73 -0.26 0.00 -0.13 0.00 0.00 55.73 55.90 1wfe s ARG 17 Cb -1.02 -2.53 -0.03 0.00 -1.56 0.00 0.00 34.95 29.81 1wfe s ARG 17 CO 0.45 0.26 1.90 -1.25 -0.81 0.00 0.00 175.30 175.85 1wfe s PRO 18 N 0.20 2.59 0.64 5.12 0.04 -1.26 -4.97 135.00 137.36 1wfe s PRO 18 Ca -0.09 0.28 -0.17 0.00 0.04 0.00 0.00 61.00 61.06 1wfe s PRO 18 Cb -0.16 -4.64 -0.01 0.00 0.04 0.00 0.00 34.50 29.73 1wfe s PRO 18 CO 0.06 -2.98 1.15 -1.59 0.04 0.00 0.00 177.00 173.68 1wfe s LYS 19 N 7.04 2.82 -0.15 4.56 0.00 -1.26 -5.04 119.74 127.71 1wfe s LYS 19 Ca 0.68 1.58 -0.04 0.00 0.00 0.00 0.00 55.97 58.19 1wfe s LYS 19 Cb -0.10 -1.94 0.06 0.00 0.00 0.00 0.00 37.83 35.85 1wfe s LYS 19 CO 0.13 -1.27 0.10 0.95 0.00 0.00 0.00 175.35 175.26 1wfe s THR 20 N -2.03 -0.12 -0.44 3.79 -4.23 -1.26 -5.10 115.64 106.26 1wfe s THR 20 Ca 0.71 -0.04 -0.27 0.00 -1.18 0.00 0.00 61.69 60.91 1wfe s THR 20 Cb -0.24 -0.50 -0.03 0.00 1.34 0.00 0.00 72.50 73.07 1wfe s THR 20 CO 0.38 -0.18 1.96 -1.81 -0.54 0.00 0.00 174.62 174.42 1wfe s ASP 21 N 2.17 5.41 0.17 3.99 1.11 -1.26 -4.66 116.67 123.60 1wfe s ASP 21 Ca 0.03 1.01 0.00 0.00 0.18 0.00 0.00 52.55 53.77 1wfe s ASP 21 Cb -0.15 -2.52 0.00 0.00 1.07 0.00 0.00 42.92 41.32 1wfe s ASP 21 CO -0.08 -2.14 0.00 -0.62 1.18 0.00 0.00 175.17 173.51 1wfe n GLU 22 N 8.80 0.00 -3.73 8.23 1.02 -1.26 -5.07 120.64 128.63 1wfe n GLU 22 Ca 0.25 0.00 -0.27 0.00 -0.02 0.00 0.00 57.16 57.12 1wfe n GLU 22 Cb 0.50 -0.14 -0.17 0.00 -0.02 0.00 0.00 31.44 31.61 1wfe n GLU 22 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1wfe s HIS 23 N -1.75 0.99 0.20 -0.32 3.76 -1.26 -5.12 115.29 111.79 1wfe s HIS 23 Ca 0.00 -0.81 -0.29 0.00 -0.15 0.00 0.00 55.06 53.81 1wfe s HIS 23 Cb 0.00 -1.01 -0.17 0.00 1.11 0.00 0.00 32.58 32.52 1wfe s HIS 23 CO 0.00 -0.59 0.66 1.17 -0.85 0.00 0.00 174.74 175.13 1wfe n LYS 24 N 5.06 0.27 -3.75 1.40 3.00 -1.26 -4.96 118.16 117.91 1wfe n LYS 24 Ca -0.09 0.09 -0.12 0.00 -0.00 0.00 0.00 58.31 58.19 1wfe n LYS 24 Cb 0.47 -1.21 -0.11 0.00 0.00 0.00 0.00 35.03 34.18 1wfe n LYS 24 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1wfe s SER 25 N -0.82 -0.33 -0.04 3.14 0.01 -1.26 -4.16 113.70 110.24 1wfe s SER 25 Ca 0.65 0.63 0.07 0.00 1.31 0.00 0.00 55.95 58.60 1wfe s SER 25 Cb -0.91 0.59 -0.02 0.00 0.21 0.00 0.00 66.02 65.90 1wfe s SER 25 CO 0.57 -0.13 -0.24 -0.31 0.41 0.00 0.00 173.24 173.54 1wfe s TYR 26 N 0.51 2.42 -0.05 2.43 1.51 -0.91 -4.91 117.35 118.35 1wfe s TYR 26 Ca -0.03 -0.49 -0.24 0.00 -1.01 0.00 0.00 57.07 55.30 1wfe s TYR 26 Cb -0.04 -1.55 -0.04 0.00 -0.11 0.00 0.00 41.96 40.22 1wfe s TYR 26 CO -0.03 -0.07 0.74 -1.54 -1.11 0.00 0.00 175.55 173.54 1wfe s SER 27 N -0.48 7.04 1.02 2.29 1.04 -1.26 -2.56 113.70 120.79 1wfe s SER 27 Ca 0.06 1.26 -0.22 0.00 0.48 0.00 0.00 55.95 57.53 1wfe s SER 27 Cb -0.11 -2.43 -0.11 0.00 0.10 0.00 0.00 66.02 63.46 1wfe s SER 27 CO 0.01 -0.13 -0.90 0.00 0.98 0.00 0.00 173.24 173.20 1wfe n SER 29 N 2.18 2.37 -4.51 0.00 7.64 0.37 -4.87 113.62 116.79 1wfe n SER 29 Ca -0.01 0.00 -0.50 0.00 1.01 0.00 0.00 58.87 59.37 1wfe n SER 29 Cb 0.66 0.81 -0.04 0.00 -1.01 0.00 0.00 64.21 64.62 1wfe n SER 29 CO 0.00 0.00 0.00 0.33 -3.01 0.00 0.00 175.04 172.36 1wfe n PHE 30 N -2.37 0.66 -2.12 1.43 7.35 -1.26 -4.75 117.46 116.40 1wfe n PHE 30 Ca -0.16 0.84 -0.29 0.00 -0.76 0.00 0.00 57.45 57.07 1wfe n PHE 30 Cb 0.82 -2.15 -0.05 0.00 0.35 0.00 0.00 39.48 38.45 1wfe n PHE 30 CO 0.00 0.00 0.00 0.21 -0.76 0.00 0.00 176.76 176.21 1wfe s LYS 31 N -0.60 2.68 0.00 -4.13 2.20 -1.26 -2.59 119.74 116.04 1wfe s LYS 31 Ca 0.73 -0.98 0.00 0.00 -0.36 0.00 0.00 55.97 55.36 1wfe s LYS 31 Cb -0.94 -5.22 0.00 0.00 -1.51 0.00 0.00 37.83 30.16 1wfe s LYS 31 CO 0.55 -3.60 0.00 0.41 -0.36 0.00 0.00 175.35 172.35 1wfe n GLY 32 N 6.13 0.68 2.89 5.54 0.00 -1.26 -5.15 105.19 114.01 1wfe n GLY 32 Ca 0.43 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.25 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 4.06 2.37 -3.83 0.00 -2.24 -1.26 -4.58 114.28 108.79 1wfe n THR 34 Ca -0.25 -3.62 -0.33 0.00 -2.27 0.00 0.00 64.05 57.58 1wfe n THR 34 Cb 0.51 -0.62 -0.05 0.00 -2.10 0.00 0.00 70.33 68.07 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 -3.34 6.42 0.31 3.42 1.11 -1.26 -4.95 116.67 118.38 1wfe s ASP 35 Ca 0.44 0.43 0.10 0.00 0.18 0.00 0.00 52.55 53.70 1wfe s ASP 35 Cb 0.39 -2.03 -0.05 0.00 1.07 0.00 0.00 42.92 42.29 1wfe s ASP 35 CO -0.02 0.21 -0.11 0.68 1.18 0.00 0.00 175.17 177.11 1wfe s VAL 36 N -1.40 2.54 -0.04 -1.27 -7.23 -1.26 -1.58 120.40 110.16 1wfe s VAL 36 Ca 0.31 -2.22 -0.08 0.00 -1.81 0.00 0.00 61.98 58.17 1wfe s VAL 36 Cb -0.13 -2.54 0.01 0.00 0.56 0.00 0.00 36.38 34.28 1wfe s VAL 36 CO 0.21 -0.31 0.19 -1.61 -0.31 0.00 0.00 175.10 173.27 1wfe s GLU 37 N -3.59 0.40 0.23 4.82 8.01 -1.06 -4.94 118.70 122.58 1wfe s GLU 37 Ca 0.32 -0.06 -0.09 0.00 0.01 0.00 0.00 54.97 55.14 1wfe s GLU 37 Cb -0.02 0.18 0.36 0.00 -4.31 0.00 0.00 34.13 30.34 1wfe s GLU 37 CO 0.17 -0.09 1.65 -0.07 0.01 0.00 0.00 175.26 176.93 1wfe h LEU 38 N 4.90 -0.29-10.68 1.80 3.38 -1.92 -2.43 115.31 110.07 1wfe h LEU 38 Ca -0.28 0.17 -0.48 0.00 0.09 0.00 0.00 57.88 57.37 1wfe h LEU 38 Cb 1.19 0.30 0.05 0.00 0.09 0.00 0.00 40.66 42.29 1wfe h LEU 38 CO 0.39 -0.14 -0.02 0.68 0.09 0.00 0.00 178.44 179.44 1wfe s VAL 39 N -6.13 2.11 -0.38 1.22 -7.23 -1.26 -4.10 120.40 104.62 1wfe s VAL 39 Ca -0.13 -0.86 0.03 0.00 -1.81 0.00 0.00 61.98 59.21 1wfe s VAL 39 Cb 0.20 -2.25 0.11 0.00 0.56 0.00 0.00 36.38 35.00 1wfe s VAL 39 CO 0.75 0.00 0.10 0.00 -0.31 0.00 0.00 175.10 175.64 1wfe s ALA 40 N -2.84 3.00 -0.81 1.32 0.00 -1.26 -4.38 121.76 116.79 1wfe s ALA 40 Ca 0.64 -2.68 -0.25 0.00 0.00 0.00 0.00 51.96 49.66 1wfe s ALA 40 Cb -0.05 -2.04 0.01 0.00 0.00 0.00 0.00 23.12 21.03 1wfe s ALA 40 CO 0.41 -1.76 1.57 0.08 0.00 0.00 0.00 175.76 176.06 1wfe s VAL 41 N 0.68 3.64 0.14 0.00 1.01 -1.24 -4.93 120.40 119.69 1wfe s VAL 41 Ca 0.12 -0.06 -0.19 0.00 0.00 0.00 0.00 61.98 61.85 1wfe s VAL 41 Cb -0.21 -4.57 -0.07 0.00 0.00 0.00 0.00 36.38 31.53 1wfe s VAL 41 CO -0.06 -1.50 0.63 -0.63 0.00 0.00 0.00 175.10 173.53 1wfe s ILE 42 N 7.08 4.68 -0.20 2.22 -1.09 -1.26 -0.85 121.20 131.78 1wfe s ILE 42 Ca 0.51 1.21 -0.15 0.00 -2.23 0.00 0.00 60.65 59.99 1wfe s ILE 42 Cb -0.07 -3.89 -0.04 0.00 -1.58 0.00 0.00 42.46 36.88 1wfe s ILE 42 CO 0.08 0.40 0.36 0.00 -1.23 0.00 0.00 174.94 174.55 1wfe n PRO 44 N 4.35 0.49 -0.01 0.00 -0.04 -1.26 0.82 135.00 139.34 1wfe n PRO 44 Ca -0.09 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.33 1wfe n PRO 44 Cb 0.51 -1.21 -0.01 0.00 -0.04 0.00 0.00 33.50 32.75 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 -0.71 0.00 1.01 0.54 4.02 -1.26 -4.75 117.16 116.01 1wfe n TYR 45 Ca 0.05 0.00 0.11 0.00 -0.01 0.00 0.00 57.90 58.05 1wfe n TYR 45 Cb 0.02 -0.21 0.13 0.00 -0.02 0.00 0.00 39.34 39.26 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 -1.45 -6.46 -4.37 0.00 1.02 0.24 -4.97 120.64 104.65 1wfe n GLU 47 Ca 0.05 0.73 -0.25 0.00 -0.02 0.00 0.00 57.16 57.67 1wfe n GLU 47 Cb 0.34 -5.64 -0.12 0.00 -0.02 0.00 0.00 31.44 26.00 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 -6.16 1.37 -0.10 3.49 1.02 -1.25 -4.79 119.74 113.32 1wfe s LYS 48 Ca 0.39 -1.40 -0.22 0.00 0.02 0.00 0.00 55.97 54.75 1wfe s LYS 48 Cb -0.18 -1.65 -0.03 0.00 -0.52 0.00 0.00 37.83 35.45 1wfe s LYS 48 CO 0.77 0.36 0.66 1.21 -0.92 0.00 0.00 175.35 177.44 1wfe s ASN 49 N -2.42 6.89 0.31 2.83 2.47 -1.26 -1.40 114.94 122.35 1wfe s ASN 49 Ca 0.16 1.07 0.03 0.00 0.42 0.00 0.00 52.86 54.53 1wfe s ASN 49 Cb -0.08 -2.38 -0.05 0.00 -1.45 0.00 0.00 41.25 37.29 1wfe s ASN 49 CO 0.07 -0.14 0.11 -0.36 -3.72 0.00 0.00 177.10 173.07 1wfe s PHE 50 N 1.03 1.67 0.17 0.43 0.40 -0.03 0.14 117.98 121.80 1wfe s PHE 50 Ca 0.34 -1.21 -0.07 0.00 -0.60 0.00 0.00 56.93 55.39 1wfe s PHE 50 Cb -0.17 -1.00 -0.06 0.00 0.51 0.00 0.00 43.02 42.30 1wfe s PHE 50 CO 0.15 -0.32 0.46 0.00 0.70 0.00 0.00 175.22 176.21 1wfe n LEU 52 N 0.08 0.25 -0.22 0.00 7.99 -1.26 0.23 117.00 124.07 1wfe n LEU 52 Ca -0.02 1.44 -0.07 0.00 -0.01 0.00 0.00 56.01 57.36 1wfe n LEU 52 Cb 0.52 -0.68 0.04 0.00 -0.11 0.00 0.00 43.42 43.18 1wfe n LEU 52 CO 0.46 -1.60 1.03 0.03 -1.51 0.00 0.00 177.39 175.80 1wfe h ARG 53 N 0.00 0.91 -0.80 3.23 3.08 -2.01 -2.88 114.38 115.91 1wfe h ARG 53 Ca 0.71 -0.14 -0.53 0.00 0.07 0.00 0.00 59.98 60.09 1wfe h ARG 53 Cb 1.85 -0.16 -0.30 0.00 0.08 0.00 0.00 29.97 31.44 1wfe h ARG 53 CO -0.68 0.74 0.19 0.72 -1.07 0.00 0.00 179.97 179.86 1wfe n HIS 54 N -4.49 2.66 0.03 3.04 8.25 0.63 -4.62 115.22 120.72 1wfe n HIS 54 Ca 0.04 -2.39 -0.20 0.00 -0.26 0.00 0.00 57.72 54.91 1wfe n HIS 54 Cb 0.13 -0.90 -0.10 0.00 1.12 0.00 0.00 29.99 30.25 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 1.73 0.73 -7.28 -0.41 0.11 -0.42 -3.39 114.38 105.46 1wfe h ARG 55 Ca 0.47 -0.74 -0.51 0.00 0.10 0.00 0.00 59.98 59.30 1wfe h ARG 55 Cb 1.42 0.20 0.18 0.00 1.11 0.00 0.00 29.97 32.88 1wfe h ARG 55 CO 1.07 1.32 0.24 -1.01 0.10 0.00 0.00 179.97 181.69 1wfe s HIS 56 N -3.43 1.93 0.00 4.08 3.76 -1.26 -4.92 115.29 115.45 1wfe s HIS 56 Ca -0.10 1.67 -0.02 0.00 -0.15 0.00 0.00 55.06 56.46 1wfe s HIS 56 Cb 0.07 -3.23 -0.01 0.00 1.11 0.00 0.00 32.58 30.52 1wfe s HIS 56 CO 0.92 -2.54 0.82 1.96 -0.85 0.00 0.00 174.74 175.05 1wfe h GLN 57 N -1.67 -0.07 -0.96 1.40 4.20 -1.97 -2.98 115.11 113.05 1wfe h GLN 57 Ca -0.44 0.01 0.22 0.00 0.06 0.00 0.00 58.65 58.49 1wfe h GLN 57 Cb 1.26 0.02 -0.12 0.00 0.30 0.00 0.00 27.48 28.94 1wfe h GLN 57 CO 0.45 -0.05 0.53 1.03 -0.67 0.00 0.00 178.83 180.12 1wfe h SER 58 N -0.09 0.58 -0.54 1.46 0.87 -1.94 -0.50 113.55 113.40 1wfe h SER 58 Ca -0.01 0.13 0.10 0.00 -1.23 0.00 0.00 61.79 60.79 1wfe h SER 58 Cb 0.06 0.05 -0.11 0.00 -0.44 0.00 0.00 62.40 61.96 1wfe h SER 58 CO 0.01 0.11 -0.24 0.44 -0.53 0.00 0.00 176.83 176.62 1wfe h ASP 59 N 0.56 -0.85 -0.63 6.23 5.19 -1.91 0.29 116.42 125.30 1wfe h ASP 59 Ca 0.60 0.19 -0.25 0.00 -0.62 0.00 0.00 57.03 56.96 1wfe h ASP 59 Cb 1.09 0.46 -0.15 0.00 0.18 0.00 0.00 39.33 40.91 1wfe h ASP 59 CO -0.47 -0.26 0.31 0.00 -3.12 0.00 0.00 179.24 175.70 1wfe n HIS 60 N -5.42 2.05 -4.19 4.55 1.44 -0.31 -4.91 115.22 108.43 1wfe n HIS 60 Ca 0.05 -1.15 -0.37 0.00 -2.01 0.00 0.00 57.72 54.23 1wfe n HIS 60 Cb 0.33 -0.64 -0.04 0.00 0.12 0.00 0.00 29.99 29.76 1wfe n HIS 60 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 1wfe n ASP 61 N -0.29 -1.32 -4.57 4.39 9.92 0.10 -4.65 116.55 120.13 1wfe n ASP 61 Ca 0.36 -1.27 -0.61 0.00 -0.53 0.00 0.00 54.79 52.75 1wfe n ASP 61 Cb 1.23 -1.74 -0.09 0.00 -0.64 0.00 0.00 41.12 39.88 1wfe n ASP 61 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wfe h GLU 63 N 7.60 0.03 -0.62 0.00 4.11 -1.92 -2.45 114.58 121.33 1wfe h GLU 63 Ca -0.34 -0.00 0.04 0.00 0.07 0.00 0.00 59.36 59.13 1wfe h GLU 63 Cb 1.36 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.56 1wfe h GLU 63 CO 1.01 0.11 0.36 0.87 0.07 0.00 0.00 179.01 181.43 1wfe h LYS 64 N 0.03 0.67 -5.74 1.06 1.79 -1.91 -3.44 116.57 109.03 1wfe h LYS 64 Ca 0.01 -0.04 -0.53 0.00 -2.18 0.00 0.00 60.65 57.91 1wfe h LYS 64 Cb 0.15 -0.15 0.23 0.00 -1.58 0.00 0.00 32.23 30.87 1wfe h LYS 64 CO 0.01 0.45 -1.74 1.28 -1.08 0.00 0.00 179.45 178.37 1wfe n LEU 65 N -4.77 -5.62 -2.15 2.94 4.77 -0.93 -4.75 117.00 106.50 1wfe n LEU 65 Ca 0.07 0.21 -0.19 0.00 -0.03 0.00 0.00 56.01 56.07 1wfe n LEU 65 Cb 0.12 -0.73 -0.06 0.00 -2.33 0.00 0.00 43.42 40.42 1wfe n LEU 65 CO 0.31 -5.70 1.45 1.21 -1.33 0.00 0.00 177.39 173.33 1wfe n GLU 66 N 2.32 2.04 -3.99 3.23 4.07 -1.26 -4.83 120.64 122.22 1wfe n GLU 66 Ca -0.01 -1.64 -0.16 0.00 -0.06 0.00 0.00 57.16 55.29 1wfe n GLU 66 Cb 0.53 -1.88 -0.16 0.00 -0.06 0.00 0.00 31.44 29.87 1wfe n GLU 66 CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 1wfe s VAL 67 N -1.31 0.23 -0.04 6.31 0.11 -1.26 -5.15 120.40 119.30 1wfe s VAL 67 Ca 0.49 -0.01 -0.29 0.00 -2.93 0.00 0.00 61.98 59.24 1wfe s VAL 67 Cb 0.30 -0.28 0.09 0.00 -1.53 0.00 0.00 36.38 34.97 1wfe s VAL 67 CO -0.10 0.13 0.81 0.00 -3.33 0.00 0.00 175.10 172.61 1wfe s ALA 68 N 0.64 -1.80 0.26 1.54 0.00 -1.26 -4.96 121.76 116.19 1wfe s ALA 68 Ca -0.07 1.20 -0.29 0.00 0.00 0.00 0.00 51.96 52.80 1wfe s ALA 68 Cb -0.10 0.02 -0.09 0.00 0.00 0.00 0.00 23.12 22.95 1wfe s ALA 68 CO -0.01 -0.49 0.97 0.15 0.00 0.00 0.00 175.76 176.39 1wfe s LYS 69 N -2.00 4.76 0.00 0.00 1.02 -1.26 -4.92 119.74 117.34 1wfe s LYS 69 Ca -0.03 1.53 0.11 0.00 0.02 0.00 0.00 55.97 57.61 1wfe s LYS 69 Cb -0.01 -3.18 0.68 0.00 -0.52 0.00 0.00 37.83 34.81 1wfe s LYS 69 CO -0.00 0.41 1.11 -0.35 -0.92 0.00 0.00 175.35 175.60 1wfe n PRO 70 N 1.27 0.49 -4.58 -1.68 -0.04 -1.26 -4.58 135.00 124.62 1wfe n PRO 70 Ca -0.01 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 63.14 1wfe n PRO 70 Cb 0.47 -1.37 -0.17 0.00 -0.04 0.00 0.00 33.50 32.40 1wfe n PRO 70 CO 0.00 0.00 0.00 -0.98 -0.04 0.00 0.00 175.50 174.48 1wfe s ARG 71 N -2.00 2.63 -0.13 0.54 1.70 -1.26 -5.11 118.95 115.32 1wfe s ARG 71 Ca 0.17 -0.71 -0.05 0.00 -0.47 0.00 0.00 55.73 54.67 1wfe s ARG 71 Cb 0.08 -2.16 0.06 0.00 -0.57 0.00 0.00 34.95 32.35 1wfe s ARG 71 CO 0.13 -0.04 0.28 1.41 -1.08 0.00 0.00 175.30 176.01 1wfe s MET 72 N 0.89 0.20 -0.08 3.89 1.75 -1.26 -5.04 119.30 119.64 1wfe s MET 72 Ca -0.07 0.71 -0.17 0.00 -1.25 0.00 0.00 55.69 54.91 1wfe s MET 72 Cb -0.15 -0.03 -0.29 0.00 2.84 0.00 0.00 34.83 37.20 1wfe s MET 72 CO -0.02 -0.24 0.67 0.00 -0.65 0.00 0.00 175.02 174.79 1wfe h ALA 73 N 7.85 0.09 -2.83 4.11 0.00 -2.00 -3.42 119.26 123.06 1wfe h ALA 73 Ca -0.24 -0.98 -0.72 0.00 0.00 0.00 0.00 54.91 52.97 1wfe h ALA 73 Cb 1.13 0.37 -0.31 0.00 0.00 0.00 0.00 17.79 18.98 1wfe h ALA 73 CO 0.22 0.71 -0.34 0.00 0.00 0.00 0.00 179.25 179.84 1wfe s ALA 74 N -2.47 3.50 0.09 0.00 0.00 -1.26 -5.06 121.76 116.55 1wfe s ALA 74 Ca -0.18 -2.80 -0.31 0.00 0.00 0.00 0.00 51.96 48.68 1wfe s ALA 74 Cb 0.03 -2.83 -0.08 0.00 0.00 0.00 0.00 23.12 20.25 1wfe s ALA 74 CO 0.79 -1.99 1.50 -0.08 0.00 0.00 0.00 175.76 175.99 1wfe s THR 75 N 0.87 3.19 -0.30 0.00 -1.32 -1.26 -4.98 115.64 111.84 1wfe s THR 75 Ca 0.10 0.75 -0.07 0.00 -1.21 0.00 0.00 61.69 61.26 1wfe s THR 75 Cb -0.23 -3.48 0.18 0.00 -1.51 0.00 0.00 72.50 67.46 1wfe s THR 75 CO -0.03 0.03 0.80 -1.58 -2.21 0.00 0.00 174.62 171.63 1wfe s GLN 76 N 1.83 0.40 -0.03 7.08 2.00 -1.26 -5.16 119.66 124.53 1wfe s GLN 76 Ca 0.68 0.74 -0.02 0.00 -2.00 0.00 0.00 55.36 54.77 1wfe s GLN 76 Cb -0.38 0.42 0.01 0.00 0.80 0.00 0.00 33.01 33.87 1wfe s GLN 76 CO 0.30 -0.41 0.07 0.15 -0.50 0.00 0.00 175.29 174.90 1wfe s LYS 77 N 2.87 0.06 0.18 1.67 1.02 -1.26 -5.16 119.74 119.12 1wfe s LYS 77 Ca 0.10 0.14 -0.18 0.00 0.02 0.00 0.00 55.97 56.06 1wfe s LYS 77 Cb -0.12 -0.04 0.03 0.00 -0.52 0.00 0.00 37.83 37.18 1wfe s LYS 77 CO -0.17 -0.05 0.50 -0.48 -0.92 0.00 0.00 175.35 174.23 1wfe s LEU 78 N 0.35 0.11 -0.27 3.17 -0.00 -1.26 -5.18 118.68 115.59 1wfe s LEU 78 Ca -0.03 -0.41 -0.23 0.00 -0.00 0.00 0.00 54.13 53.47 1wfe s LEU 78 Cb -0.04 2.10 0.08 0.00 -0.00 0.00 0.00 46.19 48.33 1wfe s LEU 78 CO -0.01 -1.00 0.74 0.54 -0.00 0.00 0.00 176.35 176.62 1wfe s VAL 79 N -3.85 0.00 0.00 1.48 0.11 -1.26 -5.05 120.40 111.84 1wfe s VAL 79 Ca 0.07 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.12 1wfe s VAL 79 Cb -0.00 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.85 1wfe s VAL 79 CO -0.06 0.00 0.00 -2.11 -3.33 0.00 0.00 175.10 169.60 1wfe n ARG 80 N 3.07 2.56 -1.95 1.54 1.85 -1.26 -5.05 116.66 117.43 1wfe n ARG 80 Ca -0.15 0.00 -0.42 0.00 -1.00 0.00 0.00 57.85 56.28 1wfe n ARG 80 Cb 0.56 -0.82 -0.03 0.00 -1.05 0.00 0.00 32.46 31.12 1wfe n ARG 80 CO 0.00 0.00 0.00 -1.12 -0.01 0.00 0.00 177.63 176.50 1wfe s SER 81 N -2.24 6.60 0.00 2.89 0.01 -1.26 -4.97 113.70 114.73 1wfe s SER 81 Ca 0.00 2.61 0.00 0.00 1.31 0.00 0.00 55.95 59.87 1wfe s SER 81 Cb 0.00 -2.60 0.00 0.00 0.21 0.00 0.00 66.02 63.63 1wfe s SER 81 CO 0.00 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 173.45 1wfe n GLY 82 N 3.60 4.87 3.56 3.44 0.00 -1.26 -5.07 105.19 114.33 1wfe n GLY 82 Ca 0.13 -1.24 -0.27 0.00 0.00 0.00 0.00 46.02 44.64 1wfe n GLY 82 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wfe s PRO 83 N 1.23 2.55 -0.36 1.61 0.04 -1.26 -4.88 135.00 133.92 1wfe s PRO 83 Ca 0.00 -0.51 0.02 0.00 0.04 0.00 0.00 61.00 60.54 1wfe s PRO 83 Cb 0.00 -5.11 0.11 0.00 0.04 0.00 0.00 34.50 29.54 1wfe s PRO 83 CO 0.00 -3.52 0.12 -1.12 0.04 0.00 0.00 177.00 172.52 1wfe s SER 84 N 7.64 4.21 -0.49 6.66 0.01 -1.26 -5.08 113.70 125.38 1wfe s SER 84 Ca 0.70 -2.08 -0.28 0.00 1.31 0.00 0.00 55.95 55.60 1wfe s SER 84 Cb -0.05 -1.18 0.02 0.00 0.21 0.00 0.00 66.02 65.01 1wfe s SER 84 CO 0.03 -0.36 1.36 -0.55 0.41 0.00 0.00 173.24 174.12 1wfe s SER 85 N 1.03 6.30 0.00 2.44 0.15 -1.26 -5.27 113.70 117.09 1wfe s SER 85 Ca 0.12 0.52 0.00 0.00 0.70 0.00 0.00 55.95 57.29 1wfe s SER 85 Cb -0.20 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.57 1wfe s SER 85 CO -0.13 -1.52 0.00 0.61 1.20 0.00 0.00 173.24 173.39