#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s72 n SER 2 N 0.00 0.46 -4.08 2.55 3.41 -1.26 -4.89 113.62 109.80 1s72 n SER 2 Ca 0.00 0.04 -0.10 0.00 -0.26 0.00 0.00 58.87 58.55 1s72 n SER 2 Cb 0.00 0.01 -0.08 0.00 -0.26 0.00 0.00 64.21 63.89 1s72 n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1s72 s SER 3 N -3.37 0.05 -0.09 4.04 1.04 -1.26 -5.09 113.70 109.02 1s72 s SER 3 Ca 0.10 -1.12 0.17 0.00 0.48 0.00 0.00 55.95 55.59 1s72 s SER 3 Cb 0.17 0.46 0.37 0.00 0.10 0.00 0.00 66.02 67.11 1s72 s SER 3 CO 0.66 -0.95 1.17 -3.20 0.98 0.00 0.00 173.24 171.90 1s72 n ASN 4 N -0.29 1.28 -4.72 7.02 5.15 -1.26 -4.95 115.26 117.50 1s72 n ASN 4 Ca -0.01 -2.81 -0.29 0.00 -0.60 0.00 0.00 54.58 50.87 1s72 n ASN 4 Cb 0.64 -0.39 0.16 0.00 -0.53 0.00 0.00 39.78 39.66 1s72 n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1s72 s GLY 5 N -2.43 1.57 0.39 8.20 0.00 -1.26 -4.94 107.32 108.85 1s72 s GLY 5 Ca 0.32 -0.40 0.07 0.00 0.00 0.00 0.00 44.72 44.71 1s72 s GLY 5 CO -0.10 0.19 2.01 -2.55 0.00 0.00 0.00 173.10 172.65 1s72 h PRO 6 N -1.73 0.51 -0.29 2.90 0.11 -2.05 -2.68 132.00 128.77 1s72 h PRO 6 Ca -0.53 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.53 1s72 h PRO 6 Cb 1.33 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.33 1s72 h PRO 6 CO 0.59 0.40 0.00 1.28 -0.21 0.00 0.00 178.00 180.06 1s72 n LEU 7 N -4.41 1.72 -4.72 2.35 4.77 -1.26 -4.62 117.00 110.82 1s72 n LEU 7 Ca 0.02 -0.83 -0.42 0.00 -0.03 0.00 0.00 56.01 54.75 1s72 n LEU 7 Cb 0.12 -0.19 -0.03 0.00 -2.33 0.00 0.00 43.42 40.98 1s72 n LEU 7 CO 0.36 0.42 1.36 -0.70 -1.33 0.00 0.00 177.39 177.50 1s72 s GLU 8 N -1.61 4.13 -1.64 3.23 -6.30 -1.01 -2.18 118.70 113.32 1s72 s GLU 8 Ca 0.24 2.59 0.00 0.00 -2.50 0.00 0.00 54.97 55.30 1s72 s GLU 8 Cb 0.13 -3.08 0.00 0.00 0.00 0.00 0.00 34.13 31.18 1s72 s GLU 8 CO 0.17 -0.74 0.00 0.41 0.02 0.00 0.00 175.26 175.13 1s72 n GLY 9 N 3.94 -0.21 0.89 -1.50 0.00 -1.26 -4.89 105.19 102.16 1s72 n GLY 9 Ca 0.16 -0.10 0.08 0.00 0.00 0.00 0.00 46.02 46.16 1s72 n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1s72 n THR 10 N -3.88 0.85 -0.25 2.61 -2.24 -0.92 -4.69 114.28 105.75 1s72 n THR 10 Ca -0.22 -0.92 0.02 0.00 -2.27 0.00 0.00 64.05 60.65 1s72 n THR 10 Cb 0.67 0.63 0.09 0.00 -2.10 0.00 0.00 70.33 69.62 1s72 n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1s72 h ARG 11 N 3.00 0.01 0.35 -0.78 2.43 -1.90 -1.82 114.38 115.67 1s72 h ARG 11 Ca 0.00 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1s72 h ARG 11 Cb 0.81 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.36 1s72 h ARG 11 CO 0.00 0.01 -0.17 0.78 -1.51 0.00 0.00 179.97 179.08 1s72 h GLY 12 N 0.02 -0.50 1.66 2.80 0.00 -1.94 -3.28 103.07 101.82 1s72 h GLY 12 Ca 0.36 0.18 0.02 0.00 0.00 0.00 0.00 47.33 47.89 1s72 h GLY 12 CO -0.73 -0.18 0.16 0.07 0.00 0.00 0.00 176.54 175.86 1s72 h LYS 13 N -1.12 0.00 -0.35 4.80 2.10 -1.86 -1.77 116.57 118.37 1s72 h LYS 13 Ca -0.05 0.00 -0.08 0.00 -2.00 0.00 0.00 60.65 58.53 1s72 h LYS 13 Cb 0.39 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 31.67 1s72 h LYS 13 CO 0.08 0.00 0.02 1.28 -2.00 0.00 0.00 179.45 178.83 1s72 n LEU 14 N -3.26 4.28 -4.24 7.07 4.77 -0.69 -4.85 117.00 120.08 1s72 n LEU 14 Ca -0.01 -3.23 -0.29 0.00 -0.03 0.00 0.00 56.01 52.45 1s72 n LEU 14 Cb 0.24 -0.60 -0.16 0.00 -2.33 0.00 0.00 43.42 40.57 1s72 n LEU 14 CO 0.20 0.83 -0.54 -0.75 -1.33 0.00 0.00 177.39 175.80 1s72 s LYS 15 N -2.96 2.02 0.36 3.23 2.20 -0.67 -4.70 119.74 119.22 1s72 s LYS 15 Ca 0.45 -0.81 -0.14 0.00 -0.36 0.00 0.00 55.97 55.11 1s72 s LYS 15 Cb 0.37 -1.85 -0.08 0.00 -1.51 0.00 0.00 37.83 34.76 1s72 s LYS 15 CO 0.07 0.42 0.76 -0.80 -0.36 0.00 0.00 175.35 175.45 1s72 s ASN 16 N -0.35 6.69 0.34 1.43 0.02 -1.26 -4.94 114.94 116.86 1s72 s ASN 16 Ca 0.04 1.26 -0.27 0.00 -1.02 0.00 0.00 52.86 52.86 1s72 s ASN 16 Cb -0.10 -2.37 -0.09 0.00 0.02 0.00 0.00 41.25 38.71 1s72 s ASN 16 CO 0.01 -0.28 1.15 -0.54 0.02 0.00 0.00 177.10 177.45 1s72 s LYS 17 N -3.30 4.37 0.42 -0.60 3.01 -1.26 -4.87 119.74 117.50 1s72 s LYS 17 Ca 0.54 1.85 0.32 0.00 -1.01 0.00 0.00 55.97 57.67 1s72 s LYS 17 Cb -0.10 -2.94 1.38 0.00 -1.01 0.00 0.00 37.83 35.16 1s72 s LYS 17 CO 0.22 -0.05 1.40 -2.30 0.51 0.00 0.00 175.35 175.13 1s72 n PRO 18 N 0.65 -0.03 0.17 -1.68 -0.02 -1.26 -0.54 135.00 132.29 1s72 n PRO 18 Ca 0.01 1.09 0.09 0.00 -2.02 0.00 0.00 63.50 62.67 1s72 n PRO 18 Cb 0.45 -2.22 0.09 0.00 -0.02 0.00 0.00 33.50 31.80 1s72 n PRO 18 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1s72 h ARG 19 N 0.00 0.00 -0.30 -0.52 3.08 -2.05 -3.15 114.38 111.44 1s72 h ARG 19 Ca 0.80 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.85 1s72 h ARG 19 Cb 2.72 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.77 1s72 h ARG 19 CO -0.33 0.15 0.00 -0.25 -1.07 0.00 0.00 179.97 178.47 1s72 n ASP 20 N -3.05 2.08 -4.75 7.04 8.00 0.30 -4.92 116.55 121.24 1s72 n ASP 20 Ca 0.02 -1.87 -0.34 0.00 0.71 0.00 0.00 54.79 53.31 1s72 n ASP 20 Cb 0.61 -0.20 0.06 0.00 -0.02 0.00 0.00 41.12 41.57 1s72 n ASP 20 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1s72 s ARG 21 N -1.61 2.66 0.00 -1.24 3.00 -1.17 -4.88 118.95 115.71 1s72 s ARG 21 Ca 0.31 1.67 0.00 0.00 -1.00 0.00 0.00 55.73 56.71 1s72 s ARG 21 Cb 0.17 -1.91 0.00 0.00 0.00 0.00 0.00 34.95 33.21 1s72 s ARG 21 CO 0.23 -1.41 0.00 0.41 0.00 0.00 0.00 175.30 174.53 1s72 n GLY 22 N 0.17 1.27 3.50 8.12 0.00 -1.26 -4.97 105.19 112.02 1s72 n GLY 22 Ca 0.13 -1.82 -0.58 0.00 0.00 0.00 0.00 46.02 43.74 1s72 n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1s72 n THR 23 N 1.23 0.07 -2.14 2.61 -1.04 -1.26 -4.86 114.28 108.90 1s72 n THR 23 Ca 0.00 -0.02 -0.30 0.00 -2.04 0.00 0.00 64.05 61.69 1s72 n THR 23 Cb 0.00 -0.06 0.00 0.00 -1.82 0.00 0.00 70.33 68.45 1s72 n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1s72 s SER 24 N -0.00 6.30 0.26 8.00 0.01 -1.26 -5.02 113.70 121.98 1s72 s SER 24 Ca 0.90 1.32 -0.30 0.00 1.31 0.00 0.00 55.95 59.18 1s72 s SER 24 Cb -1.23 -2.42 -0.10 0.00 0.21 0.00 0.00 66.02 62.47 1s72 s SER 24 CO 0.56 -0.75 1.42 -2.84 0.41 0.00 0.00 173.24 172.04 1s72 s PRO 25 N -4.89 4.28 0.53 12.44 0.02 -1.26 -4.93 135.00 141.20 1s72 s PRO 25 Ca 0.54 2.29 0.30 0.00 0.02 0.00 0.00 61.00 64.15 1s72 s PRO 25 Cb -0.11 -3.11 1.45 0.00 0.02 0.00 0.00 34.50 32.76 1s72 s PRO 25 CO 0.48 -0.39 2.04 -1.35 -0.33 0.00 0.00 177.00 177.45 1s72 h PRO 26 N 4.85 0.00 -0.59 5.54 0.11 -2.00 -3.32 132.00 136.59 1s72 h PRO 26 Ca -0.46 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.76 1s72 h PRO 26 Cb 1.22 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.21 1s72 h PRO 26 CO 0.76 0.10 -0.26 0.37 -0.21 0.00 0.00 178.00 178.76 1s72 h GLN 27 N 0.00 -0.10 0.00 1.05 5.75 -1.99 -0.57 115.11 119.25 1s72 h GLN 27 Ca -0.00 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.51 1s72 h GLN 27 Cb 0.41 0.02 0.00 0.00 1.07 0.00 0.00 27.48 28.98 1s72 h GLN 27 CO 0.01 -0.07 0.00 2.89 -2.65 0.00 0.00 178.83 179.01 1s72 n ARG 28 N -5.44 0.05 0.04 1.69 1.85 -1.25 -2.57 116.66 111.03 1s72 n ARG 28 Ca 0.05 0.13 0.13 0.00 -1.00 0.00 0.00 57.85 57.16 1s72 n ARG 28 Cb 0.35 -1.57 0.35 0.00 -1.05 0.00 0.00 32.46 30.54 1s72 n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1s72 n ALA 29 N -1.56 2.79 0.35 2.89 0.00 -0.24 -3.36 120.51 121.38 1s72 n ALA 29 Ca 0.06 -0.19 0.04 0.00 0.00 0.00 0.00 53.44 53.35 1s72 n ALA 29 Cb 0.30 -1.30 0.03 0.00 0.00 0.00 0.00 19.45 18.49 1s72 n ALA 29 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1s72 n VAL 30 N -1.85 0.00 -1.57 0.00 0.31 -1.06 -4.31 118.33 109.85 1s72 n VAL 30 Ca 0.05 -0.50 -0.39 0.00 -0.01 0.00 0.00 64.34 63.49 1s72 n VAL 30 Cb 0.39 1.17 0.03 0.00 -0.91 0.00 0.00 33.84 34.52 1s72 n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1s72 n GLU 31 N 0.45 0.92 -5.00 5.55 4.07 -1.12 -4.99 120.64 120.52 1s72 n GLU 31 Ca 0.05 0.34 -0.32 0.00 -0.06 0.00 0.00 57.16 57.17 1s72 n GLU 31 Cb 0.21 -1.97 -0.15 0.00 -0.06 0.00 0.00 31.44 29.47 1s72 n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1s72 s GLU 32 N -2.28 2.88 0.15 5.31 0.41 -1.26 -4.83 118.70 119.08 1s72 s GLU 32 Ca 0.69 -0.77 0.11 0.00 -0.41 0.00 0.00 54.97 54.59 1s72 s GLU 32 Cb -0.48 -2.39 -0.04 0.00 -1.78 0.00 0.00 34.13 29.43 1s72 s GLU 32 CO 0.53 0.37 -0.23 -0.06 -0.49 0.00 0.00 175.26 175.37 1s72 s PHE 33 N -0.08 2.37 0.12 1.61 0.40 -1.26 -5.14 117.98 116.00 1s72 s PHE 33 Ca -0.04 -0.34 0.03 0.00 -0.60 0.00 0.00 56.93 55.98 1s72 s PHE 33 Cb -0.14 -1.24 -0.04 0.00 0.51 0.00 0.00 43.02 42.11 1s72 s PHE 33 CO 0.04 0.40 0.19 -0.51 0.70 0.00 0.00 175.22 176.04 1s72 s ASP 34 N -2.28 5.99 0.21 1.36 1.01 -1.26 -5.04 116.67 116.66 1s72 s ASP 34 Ca 0.17 0.09 -0.32 0.00 0.71 0.00 0.00 52.55 53.20 1s72 s ASP 34 Cb -0.09 -1.73 -0.13 0.00 1.01 0.00 0.00 42.92 41.98 1s72 s ASP 34 CO 0.08 0.11 1.61 0.47 0.21 0.00 0.00 175.17 177.65 1s72 n ASP 35 N -0.11 3.49 0.00 0.27 8.00 -1.26 -1.60 116.55 125.34 1s72 n ASP 35 Ca -0.07 1.09 0.00 0.00 0.71 0.00 0.00 54.79 56.52 1s72 n ASP 35 Cb 0.53 -1.51 0.00 0.00 -0.02 0.00 0.00 41.12 40.12 1s72 n ASP 35 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1s72 n GLY 36 N 3.22 2.99 3.77 0.44 0.00 0.18 -4.98 105.19 110.81 1s72 n GLY 36 Ca 0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.79 1s72 n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s72 s GLU 37 N -0.56 3.76 -0.15 1.61 2.02 -0.63 -4.71 118.70 120.04 1s72 s GLU 37 Ca 0.00 1.90 -0.19 0.00 0.02 0.00 0.00 54.97 56.71 1s72 s GLU 37 Cb 0.00 -2.49 -0.04 0.00 0.10 0.00 0.00 34.13 31.70 1s72 s GLU 37 CO 0.00 -0.58 0.51 0.15 0.02 0.00 0.00 175.26 175.36 1s72 s LYS 38 N -2.58 4.28 -0.01 1.61 -0.14 -1.26 -1.43 119.74 120.21 1s72 s LYS 38 Ca 0.62 0.46 0.05 0.00 -1.36 0.00 0.00 55.97 55.74 1s72 s LYS 38 Cb -0.32 -3.49 -0.01 0.00 -1.68 0.00 0.00 37.83 32.32 1s72 s LYS 38 CO 0.39 0.01 -0.16 0.14 -0.76 0.00 0.00 175.35 174.97 1s72 s VAL 39 N 1.09 1.30 0.05 3.17 -7.23 -0.45 -1.30 120.40 117.03 1s72 s VAL 39 Ca 0.26 -0.74 -0.22 0.00 -1.81 0.00 0.00 61.98 59.47 1s72 s VAL 39 Cb -0.15 -1.09 -0.06 0.00 0.56 0.00 0.00 36.38 35.64 1s72 s VAL 39 CO 0.10 0.34 0.66 -1.00 -0.31 0.00 0.00 175.10 174.89 1s72 s HIS 40 N -0.43 3.75 -0.16 2.82 3.76 0.25 -1.10 115.29 124.18 1s72 s HIS 40 Ca 0.06 1.34 -0.13 0.00 -0.15 0.00 0.00 55.06 56.18 1s72 s HIS 40 Cb -0.06 -2.66 -0.05 0.00 1.11 0.00 0.00 32.58 30.92 1s72 s HIS 40 CO -0.00 0.40 0.27 -0.51 -0.85 0.00 0.00 174.74 174.06 1s72 s LEU 41 N -0.48 4.25 -0.30 0.89 1.02 0.58 -2.39 118.68 122.24 1s72 s LEU 41 Ca 0.33 0.48 -0.04 0.00 0.02 0.00 0.00 54.13 54.93 1s72 s LEU 41 Cb -0.20 -2.34 0.18 0.00 0.02 0.00 0.00 46.19 43.85 1s72 s LEU 41 CO 0.20 0.12 0.64 -0.75 0.02 0.00 0.00 176.35 176.58 1s72 s LYS 42 N 0.40 0.55 0.33 1.70 2.47 -0.57 -0.90 119.74 123.72 1s72 s LYS 42 Ca 0.16 1.06 -0.29 0.00 -1.56 0.00 0.00 55.97 55.33 1s72 s LYS 42 Cb -0.13 0.60 -0.11 0.00 -1.46 0.00 0.00 37.83 36.73 1s72 s LYS 42 CO 0.03 -0.51 1.46 0.42 0.16 0.00 0.00 175.35 176.92 1s72 s ILE 43 N 2.86 2.29 -0.41 5.43 1.01 -1.26 -4.49 121.20 126.63 1s72 s ILE 43 Ca 0.14 0.27 -0.16 0.00 0.00 0.00 0.00 60.65 60.90 1s72 s ILE 43 Cb -0.14 -3.17 0.02 0.00 0.01 0.00 0.00 42.46 39.17 1s72 s ILE 43 CO -0.20 0.06 0.39 -0.62 0.00 0.00 0.00 174.94 174.57 1s72 s ASP 44 N -0.02 6.17 0.44 3.58 -1.08 -1.26 -4.96 116.67 119.54 1s72 s ASP 44 Ca 0.55 -0.66 0.29 0.00 -0.52 0.00 0.00 52.55 52.20 1s72 s ASP 44 Cb -0.45 -2.20 1.37 0.00 -1.46 0.00 0.00 42.92 40.18 1s72 s ASP 44 CO 0.55 -0.51 1.67 -0.65 0.52 0.00 0.00 175.17 176.74 1s72 h PRO 45 N 8.67 0.14 0.00 4.34 0.11 -1.88 -0.30 132.00 143.08 1s72 h PRO 45 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1s72 h PRO 45 Cb 1.12 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.20 1s72 h PRO 45 CO 0.76 0.10 0.00 0.77 -0.21 0.00 0.00 178.00 179.42 1s72 h SER 46 N 0.15 0.00 -3.46 -2.05 0.02 -1.92 -3.43 113.55 102.86 1s72 h SER 46 Ca 0.76 0.00 -0.72 0.00 -0.84 0.00 0.00 61.79 60.99 1s72 h SER 46 Cb 2.36 0.00 -0.23 0.00 0.14 0.00 0.00 62.40 64.67 1s72 h SER 46 CO -0.35 0.00 -0.43 -0.69 -1.14 0.00 0.00 176.83 174.22 1s72 s VAL 47 N -3.20 4.95 0.10 2.27 1.01 -0.12 -4.81 120.40 120.58 1s72 s VAL 47 Ca 0.08 -0.91 -0.24 0.00 0.00 0.00 0.00 61.98 60.90 1s72 s VAL 47 Cb 0.07 -3.84 -0.13 0.00 0.00 0.00 0.00 36.38 32.48 1s72 s VAL 47 CO 0.64 -0.39 1.71 -0.65 0.00 0.00 0.00 175.10 176.41 1s72 h PRO 48 N 8.59 -0.14 -7.49 2.72 0.11 -1.83 -3.44 132.00 130.51 1s72 h PRO 48 Ca -0.26 0.01 -0.46 0.00 0.11 0.00 0.00 66.00 65.40 1s72 h PRO 48 Cb 1.11 0.03 0.11 0.00 0.11 0.00 0.00 31.00 32.36 1s72 h PRO 48 CO 0.76 -0.10 0.31 -0.80 -0.21 0.00 0.00 178.00 177.96 1s72 s ASN 49 N -5.06 4.22 -1.65 -2.05 0.01 -1.26 -4.41 114.94 104.75 1s72 s ASN 49 Ca -0.14 0.38 0.00 0.00 -0.71 0.00 0.00 52.86 52.39 1s72 s ASN 49 Cb 0.07 -0.80 0.00 0.00 0.41 0.00 0.00 41.25 40.93 1s72 s ASN 49 CO 0.66 -2.01 0.00 0.61 -1.51 0.00 0.00 177.10 174.85 1s72 n GLY 50 N -3.23 1.51 3.88 0.66 0.00 -1.26 -4.88 105.19 101.86 1s72 n GLY 50 Ca 0.11 -0.07 -0.29 0.00 0.00 0.00 0.00 46.02 45.76 1s72 n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1s72 s ARG 51 N -3.28 1.28 0.28 1.61 0.52 -1.26 -2.20 118.95 115.89 1s72 s ARG 51 Ca 0.00 -0.03 0.02 0.00 -0.52 0.00 0.00 55.73 55.20 1s72 s ARG 51 Cb 0.00 -1.88 -0.05 0.00 0.52 0.00 0.00 34.95 33.53 1s72 s ARG 51 CO 0.00 -2.04 0.10 -0.59 0.02 0.00 0.00 175.30 172.78 1s72 s PHE 52 N -3.60 1.62 0.09 -0.53 -0.12 -1.26 -4.77 117.98 109.40 1s72 s PHE 52 Ca 0.66 -1.16 -0.31 0.00 -0.05 0.00 0.00 56.93 56.07 1s72 s PHE 52 Cb -0.09 -0.96 -0.09 0.00 -0.63 0.00 0.00 43.02 41.24 1s72 s PHE 52 CO 0.51 -0.30 1.78 -1.58 -0.05 0.00 0.00 175.22 175.59 1s72 s HIS 53 N -3.66 2.14 0.60 3.49 5.65 -1.26 -4.85 115.29 117.41 1s72 s HIS 53 Ca 0.37 0.05 0.29 0.00 0.25 0.00 0.00 55.06 56.02 1s72 s HIS 53 Cb 0.08 -4.11 1.10 0.00 -1.18 0.00 0.00 32.58 28.47 1s72 s HIS 53 CO 0.14 -4.59 1.44 -1.35 -0.65 0.00 0.00 174.74 169.73 1s72 h PRO 54 N 8.74 0.00 0.00 2.88 0.11 -2.00 -0.33 132.00 141.40 1s72 h PRO 54 Ca -0.45 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 1s72 h PRO 54 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1s72 h PRO 54 CO 0.94 0.00 -0.09 0.00 -0.21 0.00 0.00 178.00 178.64 1s72 h ARG 55 N 0.00 0.00 -0.06 1.05 3.08 -1.88 -2.40 114.38 114.17 1s72 h ARG 55 Ca 0.48 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.53 1s72 h ARG 55 Cb 2.69 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.74 1s72 h ARG 55 CO -0.01 0.09 0.00 1.19 -1.07 0.00 0.00 179.97 180.17 1s72 n PHE 56 N -3.97 0.06 -1.71 3.04 3.72 -0.13 -4.89 117.46 113.58 1s72 n PHE 56 Ca -0.02 -0.03 -0.42 0.00 -0.05 0.00 0.00 57.45 56.92 1s72 n PHE 56 Cb 0.18 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.69 1s72 n PHE 56 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 176.76 176.46 1s72 n ASP 57 N -0.18 4.00 0.00 4.37 9.92 -0.91 -1.56 116.55 132.19 1s72 n ASP 57 Ca 0.18 1.04 0.00 0.00 -0.53 0.00 0.00 54.79 55.49 1s72 n ASP 57 Cb 0.25 -1.57 0.00 0.00 -0.64 0.00 0.00 41.12 39.16 1s72 n ASP 57 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1s72 n GLY 58 N 4.03 2.28 3.74 0.44 0.00 -0.08 -5.02 105.19 110.58 1s72 n GLY 58 Ca 0.17 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 1s72 n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1s72 s GLN 59 N -0.88 1.81 -0.21 1.61 -1.52 -0.60 -4.75 119.66 115.12 1s72 s GLN 59 Ca 0.00 1.17 -0.02 0.00 -1.95 0.00 0.00 55.36 54.56 1s72 s GLN 59 Cb 0.00 -1.85 0.07 0.00 -0.22 0.00 0.00 33.01 31.01 1s72 s GLN 59 CO 0.00 -1.96 0.04 0.99 -0.25 0.00 0.00 175.29 174.11 1s72 s THR 60 N -2.86 0.64 0.01 -0.19 2.01 -1.26 -0.31 115.64 113.69 1s72 s THR 60 Ca 0.63 -0.72 0.00 0.00 0.31 0.00 0.00 61.69 61.91 1s72 s THR 60 Cb -0.18 -1.18 0.00 0.00 0.01 0.00 0.00 72.50 71.15 1s72 s THR 60 CO 0.57 -0.26 0.01 0.61 -0.69 0.00 0.00 174.62 174.85 1s72 n GLY 61 N 5.00 3.24 3.16 4.40 0.00 -0.26 -4.89 105.19 115.84 1s72 n GLY 61 Ca -0.08 -2.18 -0.33 0.00 0.00 0.00 0.00 46.02 43.42 1s72 n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1s72 s THR 62 N -0.23 2.23 0.18 2.61 2.01 -0.64 -1.34 115.64 120.46 1s72 s THR 62 Ca 0.01 -0.89 -0.31 0.00 0.31 0.00 0.00 61.69 60.80 1s72 s THR 62 Cb -0.00 -1.94 -0.10 0.00 0.01 0.00 0.00 72.50 70.47 1s72 s THR 62 CO 0.00 0.53 1.58 -0.69 -0.69 0.00 0.00 174.62 175.35 1s72 s VAL 63 N 1.19 2.52 -0.38 3.82 1.01 -0.51 -1.09 120.40 126.96 1s72 s VAL 63 Ca 0.02 0.38 0.10 0.00 0.00 0.00 0.00 61.98 62.49 1s72 s VAL 63 Cb -0.14 -3.25 0.31 0.00 0.00 0.00 0.00 36.38 33.30 1s72 s VAL 63 CO -0.09 0.03 0.65 -0.62 0.00 0.00 0.00 175.10 175.07 1s72 n GLU 64 N 3.73 0.86 0.00 2.72 -0.58 0.13 0.49 120.64 127.98 1s72 n GLU 64 Ca 0.13 -3.28 0.00 0.00 -0.42 0.00 0.00 57.16 53.59 1s72 n GLU 64 Cb 0.38 -1.49 0.00 0.00 -0.57 0.00 0.00 31.44 29.76 1s72 n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1s72 n GLY 65 N 0.76 0.22 3.29 0.62 0.00 -1.26 -4.76 105.19 104.05 1s72 n GLY 65 Ca 0.23 -2.03 -0.10 0.00 0.00 0.00 0.00 46.02 44.12 1s72 n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1s72 s LYS 66 N -1.07 1.17 -0.26 1.61 -2.85 -1.26 -1.36 119.74 115.72 1s72 s LYS 66 Ca 0.00 -1.40 -0.02 0.00 -1.00 0.00 0.00 55.97 53.56 1s72 s LYS 66 Cb 0.00 0.32 0.08 0.00 -2.06 0.00 0.00 37.83 36.18 1s72 s LYS 66 CO 0.00 -0.40 0.06 -1.14 0.10 0.00 0.00 175.35 173.97 1s72 s GLN 67 N -4.06 0.74 5.61 1.78 0.74 -0.22 -4.85 119.66 119.40 1s72 s GLN 67 Ca 0.27 -0.80 0.00 0.00 0.05 0.00 0.00 55.36 54.87 1s72 s GLN 67 Cb 0.05 -2.04 0.00 0.00 1.10 0.00 0.00 33.01 32.12 1s72 s GLN 67 CO 0.06 -0.83 0.00 0.41 -0.55 0.00 0.00 175.29 174.37 1s72 n GLY 68 N 4.93 1.60 0.08 2.59 0.00 -1.26 -2.14 105.19 110.99 1s72 n GLY 68 Ca -0.06 -0.59 0.12 0.00 0.00 0.00 0.00 46.02 45.49 1s72 n GLY 68 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1s72 h ASP 69 N 5.99 0.00 -4.33 1.61 3.32 -2.00 -3.46 116.42 117.55 1s72 h ASP 69 Ca 0.00 -0.15 -0.51 0.00 0.02 0.00 0.00 57.03 56.39 1s72 h ASP 69 Cb 0.00 0.00 0.10 0.00 0.22 0.00 0.00 39.33 39.65 1s72 h ASP 69 CO 0.00 0.07 0.36 0.00 -1.72 0.00 0.00 179.24 177.96 1s72 s ALA 70 N -3.23 2.64 0.20 3.45 0.00 -0.91 -4.75 121.76 119.17 1s72 s ALA 70 Ca 0.04 0.13 0.05 0.00 0.00 0.00 0.00 51.96 52.18 1s72 s ALA 70 Cb 0.12 -3.19 -0.04 0.00 0.00 0.00 0.00 23.12 20.01 1s72 s ALA 70 CO 0.74 -1.26 0.21 0.71 0.00 0.00 0.00 175.76 176.16 1s72 s TYR 71 N -2.99 3.22 -0.35 0.00 1.51 0.31 -1.06 117.35 117.99 1s72 s TYR 71 Ca 0.59 -0.03 -0.05 0.00 -1.01 0.00 0.00 57.07 56.57 1s72 s TYR 71 Cb -0.15 -1.50 0.06 0.00 -0.11 0.00 0.00 41.96 40.26 1s72 s TYR 71 CO 0.54 0.51 0.11 0.15 -1.11 0.00 0.00 175.55 175.75 1s72 s LYS 72 N -3.51 2.45 -0.13 -0.62 1.02 -0.46 -0.27 119.74 118.22 1s72 s LYS 72 Ca 0.33 -1.36 -0.03 0.00 0.02 0.00 0.00 55.97 54.92 1s72 s LYS 72 Cb -0.09 -3.45 -0.03 0.00 -0.52 0.00 0.00 37.83 33.74 1s72 s LYS 72 CO 0.25 -0.77 -0.01 0.08 -0.92 0.00 0.00 175.35 173.98 1s72 s VAL 73 N 1.31 4.13 -0.21 3.17 1.01 0.83 -0.70 120.40 129.95 1s72 s VAL 73 Ca -0.00 -0.29 -0.13 0.00 0.00 0.00 0.00 61.98 61.56 1s72 s VAL 73 Cb -0.21 -2.78 -0.05 0.00 0.00 0.00 0.00 36.38 33.34 1s72 s VAL 73 CO 0.00 0.53 0.25 -1.81 0.00 0.00 0.00 175.10 174.07 1s72 s ASP 74 N -0.12 6.29 0.36 3.32 1.01 -0.25 0.49 116.67 127.77 1s72 s ASP 74 Ca 0.04 0.32 0.04 0.00 0.71 0.00 0.00 52.55 53.65 1s72 s ASP 74 Cb -0.13 -2.15 -0.04 0.00 1.01 0.00 0.00 42.92 41.61 1s72 s ASP 74 CO 0.02 0.06 0.12 0.27 0.21 0.00 0.00 175.17 175.84 1s72 s ILE 75 N 0.87 0.69 -0.25 0.77 -4.36 0.14 -1.63 121.20 117.44 1s72 s ILE 75 Ca 0.13 -2.00 0.00 0.00 -0.26 0.00 0.00 60.65 58.52 1s72 s ILE 75 Cb -0.13 -2.49 0.07 0.00 1.25 0.00 0.00 42.46 41.15 1s72 s ILE 75 CO 0.04 0.00 -0.01 -0.69 0.24 0.00 0.00 174.94 174.53 1s72 s VAL 76 N -3.32 1.30 -0.49 8.37 1.01 -1.26 -0.63 120.40 125.38 1s72 s VAL 76 Ca 0.29 -1.21 -0.24 0.00 0.00 0.00 0.00 61.98 60.82 1s72 s VAL 76 Cb 0.05 -1.70 0.03 0.00 0.00 0.00 0.00 36.38 34.76 1s72 s VAL 76 CO 0.15 -0.25 0.90 -0.62 0.00 0.00 0.00 175.10 175.28 1s72 s ASP 77 N 1.48 6.42 1.87 3.32 -1.08 0.14 -4.79 116.67 124.02 1s72 s ASP 77 Ca -0.01 -0.12 0.00 0.00 -0.52 0.00 0.00 52.55 51.90 1s72 s ASP 77 Cb -0.18 -2.43 0.00 0.00 -1.46 0.00 0.00 42.92 38.85 1s72 s ASP 77 CO -0.10 -1.09 0.00 0.61 0.52 0.00 0.00 175.17 175.11 1s72 n GLY 78 N 5.02 1.28 0.39 2.66 0.00 -1.26 -0.14 105.19 113.14 1s72 n GLY 78 Ca 0.04 0.37 0.05 0.00 0.00 0.00 0.00 46.02 46.48 1s72 n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s72 n GLY 79 N 0.00 -0.45 3.82 -0.02 0.00 -1.26 -5.01 105.19 102.28 1s72 n GLY 79 Ca 0.00 -0.29 -0.37 0.00 0.00 0.00 0.00 46.02 45.37 1s72 n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s72 s LYS 80 N -0.85 3.76 -0.02 1.61 2.20 0.80 -5.08 119.74 122.16 1s72 s LYS 80 Ca 0.12 -0.06 -0.30 0.00 -0.36 0.00 0.00 55.97 55.37 1s72 s LYS 80 Cb 0.08 -3.27 -0.03 0.00 -1.51 0.00 0.00 37.83 33.10 1s72 s LYS 80 CO 0.13 0.60 1.02 -1.21 -0.36 0.00 0.00 175.35 175.54 1s72 s GLU 81 N -0.56 4.50 0.07 4.03 2.02 -1.26 0.23 118.70 127.73 1s72 s GLU 81 Ca 0.15 1.47 0.01 0.00 0.02 0.00 0.00 54.97 56.62 1s72 s GLU 81 Cb -0.12 -3.47 -0.04 0.00 0.10 0.00 0.00 34.13 30.60 1s72 s GLU 81 CO 0.04 -0.15 -0.06 0.15 0.02 0.00 0.00 175.26 175.26 1s72 s LYS 82 N 1.30 0.67 -0.13 1.61 1.02 0.20 -4.93 119.74 119.48 1s72 s LYS 82 Ca 0.52 -1.11 0.01 0.00 0.02 0.00 0.00 55.97 55.41 1s72 s LYS 82 Cb -0.22 -0.10 -0.00 0.00 -0.52 0.00 0.00 37.83 36.99 1s72 s LYS 82 CO 0.26 -0.03 -0.18 0.99 -0.92 0.00 0.00 175.35 175.47 1s72 s THR 83 N -2.99 2.55 -0.13 2.17 2.01 -1.26 -0.68 115.64 117.32 1s72 s THR 83 Ca 0.03 -0.83 0.01 0.00 0.31 0.00 0.00 61.69 61.21 1s72 s THR 83 Cb 0.01 -2.04 -0.01 0.00 0.01 0.00 0.00 72.50 70.47 1s72 s THR 83 CO -0.04 0.53 -0.17 -0.63 -0.69 0.00 0.00 174.62 173.62 1s72 s ILE 84 N 0.51 2.66 -0.35 1.82 1.01 0.18 -4.94 121.20 122.08 1s72 s ILE 84 Ca -0.12 -0.80 -0.21 0.00 0.00 0.00 0.00 60.65 59.53 1s72 s ILE 84 Cb -0.16 -2.09 0.00 0.00 0.01 0.00 0.00 42.46 40.22 1s72 s ILE 84 CO 0.05 0.53 0.65 -0.63 0.00 0.00 0.00 174.94 175.54 1s72 s ILE 85 N 0.44 4.88 -0.07 2.92 -1.09 -1.26 -0.12 121.20 126.90 1s72 s ILE 85 Ca -0.12 0.63 -0.15 0.00 -2.23 0.00 0.00 60.65 58.78 1s72 s ILE 85 Cb -0.16 -4.08 0.03 0.00 -1.58 0.00 0.00 42.46 36.66 1s72 s ILE 85 CO 0.06 -0.31 0.35 0.54 -1.23 0.00 0.00 174.94 174.35 1s72 s VAL 86 N 2.73 0.03 0.55 2.92 0.11 0.63 -4.61 120.40 122.76 1s72 s VAL 86 Ca 0.25 -0.25 -0.05 0.00 -2.93 0.00 0.00 61.98 59.00 1s72 s VAL 86 Cb -0.14 -0.59 -0.00 0.00 -1.53 0.00 0.00 36.38 34.11 1s72 s VAL 86 CO 0.15 -0.14 0.85 0.42 -3.33 0.00 0.00 175.10 173.05 1s72 s THR 87 N -0.68 4.02 0.41 5.04 -4.23 -0.93 0.11 115.64 119.38 1s72 s THR 87 Ca -0.08 0.01 0.10 0.00 -1.18 0.00 0.00 61.69 60.54 1s72 s THR 87 Cb -0.04 -3.56 0.30 0.00 1.34 0.00 0.00 72.50 70.53 1s72 s THR 87 CO 0.03 -0.56 2.01 0.00 -0.54 0.00 0.00 174.62 175.56 1s72 h ALA 88 N -0.02 1.84 -0.25 3.99 0.00 -1.83 -2.34 119.26 120.64 1s72 h ALA 88 Ca -0.46 -0.02 0.07 0.00 0.00 0.00 0.00 54.91 54.50 1s72 h ALA 88 Cb 1.24 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1s72 h ALA 88 CO 0.61 0.08 0.43 0.00 0.00 0.00 0.00 179.25 180.36 1s72 h ALA 89 N 1.70 1.82 -0.20 0.00 0.00 -1.74 0.95 119.26 121.79 1s72 h ALA 89 Ca 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1s72 h ALA 89 Cb 0.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1s72 h ALA 89 CO -0.07 -0.56 0.00 0.72 0.00 0.00 0.00 179.25 179.35 1s72 n HIS 90 N -3.35 0.47 -4.40 0.00 -0.00 -0.88 -4.54 115.22 102.51 1s72 n HIS 90 Ca 0.04 -0.71 -0.27 0.00 -0.00 0.00 0.00 57.72 56.77 1s72 n HIS 90 Cb 0.55 -0.15 -0.12 0.00 -0.00 0.00 0.00 29.99 30.27 1s72 n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1s72 s LEU 91 N -1.95 2.38 -0.00 2.41 1.43 0.33 -1.52 118.68 121.76 1s72 s LEU 91 Ca 0.27 -0.81 -0.01 0.00 -1.03 0.00 0.00 54.13 52.56 1s72 s LEU 91 Cb 0.20 -1.15 -0.00 0.00 0.03 0.00 0.00 46.19 45.27 1s72 s LEU 91 CO 0.08 0.13 0.01 -0.13 0.23 0.00 0.00 176.35 176.68 1s72 s ARG 92 N -2.39 0.08 0.18 1.70 1.81 -1.01 -4.95 118.95 114.37 1s72 s ARG 92 Ca 0.17 -0.08 -0.30 0.00 -1.72 0.00 0.00 55.73 53.79 1s72 s ARG 92 Cb -0.09 0.03 -0.08 0.00 -0.45 0.00 0.00 34.95 34.36 1s72 s ARG 92 CO 0.08 -0.01 1.29 1.03 -0.68 0.00 0.00 175.30 177.00 1s72 s ARG 93 N -0.25 4.40 0.33 3.54 0.52 -1.26 -0.58 118.95 125.65 1s72 s ARG 93 Ca -0.03 2.00 -0.27 0.00 -0.52 0.00 0.00 55.73 56.91 1s72 s ARG 93 Cb -0.02 -3.22 -0.09 0.00 0.52 0.00 0.00 34.95 32.14 1s72 s ARG 93 CO -0.00 -0.24 1.10 -1.14 0.02 0.00 0.00 175.30 175.04 1s72 s GLN 94 N 0.07 4.42 0.00 3.54 0.74 -0.42 -4.82 119.66 123.19 1s72 s GLN 94 Ca 0.57 1.73 0.00 0.00 0.05 0.00 0.00 55.36 57.71 1s72 s GLN 94 Cb -0.35 -2.93 0.00 0.00 1.10 0.00 0.00 33.01 30.82 1s72 s GLN 94 CO 0.36 0.03 0.00 -1.91 -0.55 0.00 0.00 175.29 173.23