#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yit n SER 2 N 0.00 0.44 -3.50 2.55 3.41 -1.26 -4.88 113.62 110.37 1yit n SER 2 Ca 0.00 0.15 -0.12 0.00 -0.26 0.00 0.00 58.87 58.64 1yit n SER 2 Cb 0.00 -0.11 -0.03 0.00 -0.26 0.00 0.00 64.21 63.81 1yit n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1yit s SER 3 N -3.45 -0.46 -0.30 4.04 1.04 -1.26 -5.09 113.70 108.22 1yit s SER 3 Ca 0.11 -0.06 0.07 0.00 0.48 0.00 0.00 55.95 56.55 1yit s SER 3 Cb 0.16 0.55 0.45 0.00 0.10 0.00 0.00 66.02 67.29 1yit s SER 3 CO 0.64 -0.90 1.26 -3.20 0.98 0.00 0.00 173.24 172.02 1yit n ASN 4 N -0.22 4.38 -4.81 7.02 5.15 -1.26 -4.92 115.26 120.60 1yit n ASN 4 Ca -0.17 -3.78 -0.30 0.00 -0.60 0.00 0.00 54.58 49.73 1yit n ASN 4 Cb 0.64 -0.43 0.09 0.00 -0.53 0.00 0.00 39.78 39.55 1yit n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1yit s GLY 5 N -3.38 1.62 0.27 8.20 0.00 -1.26 -4.95 107.32 107.83 1yit s GLY 5 Ca 0.49 -0.22 -0.02 0.00 0.00 0.00 0.00 44.72 44.98 1yit s GLY 5 CO 0.01 0.21 1.88 -2.55 0.00 0.00 0.00 173.10 172.65 1yit h PRO 6 N -1.06 1.12 -0.54 2.90 0.11 -2.05 -2.15 132.00 130.32 1yit h PRO 6 Ca -0.47 -0.07 0.00 0.00 0.11 0.00 0.00 66.00 65.57 1yit h PRO 6 Cb 1.27 -0.25 0.00 0.00 0.11 0.00 0.00 31.00 32.13 1yit h PRO 6 CO 0.60 0.74 0.00 1.28 -0.21 0.00 0.00 178.00 180.41 1yit n LEU 7 N -4.50 2.02 -4.70 2.35 4.77 -1.26 -4.69 117.00 110.99 1yit n LEU 7 Ca 0.15 -1.02 -0.42 0.00 -0.03 0.00 0.00 56.01 54.70 1yit n LEU 7 Cb 0.19 -0.36 -0.03 0.00 -2.33 0.00 0.00 43.42 40.90 1yit n LEU 7 CO 0.32 0.37 1.37 -0.70 -1.33 0.00 0.00 177.39 177.42 1yit s GLU 8 N -1.64 4.17 -1.41 3.23 -6.30 -0.81 -2.44 118.70 113.49 1yit s GLU 8 Ca 0.19 2.48 -0.07 0.00 -2.50 0.00 0.00 54.97 55.06 1yit s GLU 8 Cb 0.12 -3.45 0.01 0.00 0.00 0.00 0.00 34.13 30.81 1yit s GLU 8 CO 0.09 -0.76 0.89 0.41 0.02 0.00 0.00 175.26 175.92 1yit n GLY 9 N 4.04 -0.49 0.66 -1.50 0.00 -1.26 -4.90 105.19 101.74 1yit n GLY 9 Ca 0.16 0.17 0.06 0.00 0.00 0.00 0.00 46.02 46.42 1yit n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1yit n THR 10 N -4.73 1.46 -0.17 2.61 -2.24 -1.02 -4.68 114.28 105.51 1yit n THR 10 Ca -0.05 -1.34 -0.02 0.00 -2.27 0.00 0.00 64.05 60.37 1yit n THR 10 Cb 0.59 0.22 0.04 0.00 -2.10 0.00 0.00 70.33 69.08 1yit n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1yit h ARG 11 N 1.75 0.01 0.61 -0.78 2.43 -1.91 -1.14 114.38 115.35 1yit h ARG 11 Ca 0.00 -0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 1yit h ARG 11 Cb 0.97 -0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.52 1yit h ARG 11 CO 0.08 0.01 -0.29 0.78 -1.51 0.00 0.00 179.97 179.03 1yit h GLY 12 N 0.02 -0.85 2.00 2.80 0.00 -1.95 -3.31 103.07 101.78 1yit h GLY 12 Ca 0.25 0.32 -0.03 0.00 0.00 0.00 0.00 47.33 47.86 1yit h GLY 12 CO -0.52 -0.31 -0.16 0.07 0.00 0.00 0.00 176.54 175.62 1yit h LYS 13 N -1.17 0.00 -0.85 4.80 2.10 -1.86 -3.11 116.57 116.49 1yit h LYS 13 Ca -0.08 0.00 -0.52 0.00 -2.00 0.00 0.00 60.65 58.05 1yit h LYS 13 Cb 0.65 0.00 -0.28 0.00 -0.90 0.00 0.00 32.23 31.71 1yit h LYS 13 CO 0.14 0.16 0.44 1.28 -2.00 0.00 0.00 179.45 179.46 1yit n LEU 14 N -4.06 6.41 -4.01 7.07 4.77 -0.44 -4.86 117.00 121.87 1yit n LEU 14 Ca -0.02 -4.02 -0.12 0.00 -0.03 0.00 0.00 56.01 51.82 1yit n LEU 14 Cb 0.24 -0.80 -0.12 0.00 -2.33 0.00 0.00 43.42 40.41 1yit n LEU 14 CO 0.34 1.36 -0.39 -0.75 -1.33 0.00 0.00 177.39 176.63 1yit s LYS 15 N -3.52 0.41 0.15 3.23 2.20 -1.18 -4.77 119.74 116.27 1yit s LYS 15 Ca 0.57 -0.60 -0.06 0.00 -0.36 0.00 0.00 55.97 55.52 1yit s LYS 15 Cb 0.47 -0.16 -0.06 0.00 -1.51 0.00 0.00 37.83 36.57 1yit s LYS 15 CO 0.04 0.02 0.41 -0.80 -0.36 0.00 0.00 175.35 174.66 1yit s ASN 16 N -1.27 6.53 0.30 1.43 0.02 -1.26 -4.91 114.94 115.78 1yit s ASN 16 Ca -0.10 0.66 -0.29 0.00 -1.02 0.00 0.00 52.86 52.12 1yit s ASN 16 Cb -0.08 -2.12 -0.10 0.00 0.02 0.00 0.00 41.25 38.97 1yit s ASN 16 CO -0.00 0.04 1.16 -0.54 0.02 0.00 0.00 177.10 177.78 1yit s LYS 17 N -2.61 4.52 0.09 -0.60 3.01 -1.26 -4.88 119.74 118.00 1yit s LYS 17 Ca 0.41 1.90 -0.09 0.00 -1.01 0.00 0.00 55.97 57.19 1yit s LYS 17 Cb -0.12 -3.11 0.07 0.00 -1.01 0.00 0.00 37.83 33.66 1yit s LYS 17 CO 0.23 0.07 0.67 -2.30 0.51 0.00 0.00 175.35 174.53 1yit n PRO 18 N 0.99 -0.12 0.25 -1.68 -0.02 -1.26 -0.34 135.00 132.81 1yit n PRO 18 Ca -0.00 0.66 0.17 0.00 -2.02 0.00 0.00 63.50 62.31 1yit n PRO 18 Cb 0.44 -0.98 0.80 0.00 -0.02 0.00 0.00 33.50 33.75 1yit n PRO 18 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1yit h ARG 19 N 0.00 0.00 -0.27 -0.52 3.08 -2.05 -1.53 114.38 113.08 1yit h ARG 19 Ca 0.13 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.18 1yit h ARG 19 Cb 0.24 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.29 1yit h ARG 19 CO -0.42 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 178.23 1yit n ASP 20 N -2.79 2.27 -4.52 7.04 8.00 0.54 -4.95 116.55 122.15 1yit n ASP 20 Ca -0.01 -1.84 -0.29 0.00 0.71 0.00 0.00 54.79 53.36 1yit n ASP 20 Cb 0.17 -0.18 0.22 0.00 -0.02 0.00 0.00 41.12 41.32 1yit n ASP 20 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1yit n ARG 21 N 0.72 -1.78 -0.16 -1.24 0.63 -0.58 -4.89 116.66 109.36 1yit n ARG 21 Ca 0.17 -0.48 0.02 0.00 -0.92 0.00 0.00 57.85 56.64 1yit n ARG 21 Cb 0.41 -2.19 -0.01 0.00 0.45 0.00 0.00 32.46 31.12 1yit n ARG 21 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1yit n GLY 22 N 0.87 -2.02 3.62 5.14 0.00 -1.26 -4.90 105.19 106.64 1yit n GLY 22 Ca 0.06 -1.46 -0.47 0.00 0.00 0.00 0.00 46.02 44.15 1yit n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1yit n THR 23 N -2.70 0.85 -2.24 2.61 -1.04 -1.26 -4.84 114.28 105.66 1yit n THR 23 Ca -0.00 -0.21 -0.30 0.00 -2.04 0.00 0.00 64.05 61.49 1yit n THR 23 Cb 0.07 -1.12 -0.00 0.00 -1.82 0.00 0.00 70.33 67.47 1yit n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1yit s SER 24 N 0.16 6.30 0.61 8.00 0.01 -1.26 -5.03 113.70 122.48 1yit s SER 24 Ca 0.72 1.26 -0.19 0.00 1.31 0.00 0.00 55.95 59.04 1yit s SER 24 Cb -0.77 -2.39 -0.03 0.00 0.21 0.00 0.00 66.02 63.04 1yit s SER 24 CO 0.50 -0.71 1.28 -2.65 0.41 0.00 0.00 173.24 172.07 1yit n PRO 25 N -2.37 1.29 0.13 12.44 -0.02 -1.26 -4.93 135.00 140.26 1yit n PRO 25 Ca 0.04 0.49 0.12 0.00 -2.02 0.00 0.00 63.50 62.13 1yit n PRO 25 Cb 0.54 -2.50 0.17 0.00 -0.02 0.00 0.00 33.50 31.69 1yit n PRO 25 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1yit h PRO 26 N 0.83 0.00 0.16 0.52 0.11 -2.00 -3.39 132.00 128.23 1yit h PRO 26 Ca -0.51 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.61 1yit h PRO 26 Cb 1.33 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.40 1yit h PRO 26 CO 0.54 0.00 -0.47 0.37 -0.21 0.00 0.00 178.00 178.23 1yit h GLN 27 N 0.00 -0.69 0.00 1.05 5.75 -1.99 -1.73 115.11 117.51 1yit h GLN 27 Ca 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 58.65 58.55 1yit h GLN 27 Cb 0.89 0.16 0.00 0.00 1.07 0.00 0.00 27.48 29.59 1yit h GLN 27 CO 0.00 -0.46 0.00 2.89 -2.65 0.00 0.00 178.83 178.61 1yit n ARG 28 N -5.17 0.02 0.14 1.69 1.85 -1.26 -1.39 116.66 112.55 1yit n ARG 28 Ca -0.08 0.34 0.08 0.00 -1.00 0.00 0.00 57.85 57.18 1yit n ARG 28 Cb 0.38 -1.55 0.05 0.00 -1.05 0.00 0.00 32.46 30.29 1yit n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1yit h ALA 29 N 2.34 0.73 -0.28 2.89 0.00 -1.52 -3.24 119.26 120.19 1yit h ALA 29 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1yit h ALA 29 Cb 0.19 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1yit h ALA 29 CO 0.00 0.29 0.00 1.33 0.00 0.00 0.00 179.25 180.87 1yit n VAL 30 N -2.98 0.66 -1.28 0.00 0.24 -0.48 -4.04 118.33 110.44 1yit n VAL 30 Ca 0.00 -0.83 -0.36 0.00 -2.04 0.00 0.00 64.34 61.11 1yit n VAL 30 Cb 0.63 0.77 0.07 0.00 -1.47 0.00 0.00 33.84 33.83 1yit n VAL 30 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 1yit n GLU 31 N 0.73 0.33 -4.36 7.34 4.07 -1.03 -5.00 120.64 122.71 1yit n GLU 31 Ca 0.12 0.15 -0.33 0.00 -0.06 0.00 0.00 57.16 57.04 1yit n GLU 31 Cb 0.42 -1.82 -0.16 0.00 -0.06 0.00 0.00 31.44 29.82 1yit n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1yit s GLU 32 N -2.70 3.11 0.19 5.31 0.41 -1.26 -4.85 118.70 118.91 1yit s GLU 32 Ca 0.66 -0.79 0.06 0.00 -0.41 0.00 0.00 54.97 54.49 1yit s GLU 32 Cb -0.36 -2.60 -0.04 0.00 -1.78 0.00 0.00 34.13 29.35 1yit s GLU 32 CO 0.58 -0.09 0.10 -0.06 -0.49 0.00 0.00 175.26 175.29 1yit s PHE 33 N 1.04 3.03 0.09 1.61 0.40 -1.26 -5.12 117.98 117.78 1yit s PHE 33 Ca -0.01 -0.08 0.04 0.00 -0.60 0.00 0.00 56.93 56.28 1yit s PHE 33 Cb -0.14 -1.44 -0.04 0.00 0.51 0.00 0.00 43.02 41.91 1yit s PHE 33 CO -0.05 0.53 0.04 -0.51 0.70 0.00 0.00 175.22 175.93 1yit s ASP 34 N -3.20 5.27 0.56 1.36 1.01 -1.26 -5.05 116.67 115.36 1yit s ASP 34 Ca 0.30 -0.11 -0.19 0.00 0.71 0.00 0.00 52.55 53.26 1yit s ASP 34 Cb -0.09 -1.33 -0.07 0.00 1.01 0.00 0.00 42.92 42.44 1yit s ASP 34 CO 0.22 0.17 0.84 0.47 0.21 0.00 0.00 175.17 177.08 1yit n ASP 35 N 0.45 0.32 0.00 0.27 8.00 -1.26 -1.21 116.55 123.11 1yit n ASP 35 Ca -0.10 0.82 0.00 0.00 0.71 0.00 0.00 54.79 56.22 1yit n ASP 35 Cb 0.52 -1.32 0.00 0.00 -0.02 0.00 0.00 41.12 40.30 1yit n ASP 35 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1yit n GLY 36 N 1.42 2.97 3.75 0.44 0.00 0.37 -4.94 105.19 109.19 1yit n GLY 36 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 1yit n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1yit s GLU 37 N -0.09 4.37 -0.04 1.61 2.02 -0.35 -4.69 118.70 121.52 1yit s GLU 37 Ca 0.00 2.15 -0.25 0.00 0.02 0.00 0.00 54.97 56.88 1yit s GLU 37 Cb 0.00 -3.13 -0.04 0.00 0.10 0.00 0.00 34.13 31.06 1yit s GLU 37 CO 0.00 -0.23 0.78 0.15 0.02 0.00 0.00 175.26 175.98 1yit s LYS 38 N -0.88 4.48 0.06 1.61 -0.14 -1.26 -0.82 119.74 122.78 1yit s LYS 38 Ca 0.53 1.04 0.04 0.00 -1.36 0.00 0.00 55.97 56.23 1yit s LYS 38 Cb -0.38 -3.45 -0.03 0.00 -1.68 0.00 0.00 37.83 32.29 1yit s LYS 38 CO 0.45 0.04 -0.12 0.14 -0.76 0.00 0.00 175.35 175.10 1yit s VAL 39 N 0.83 0.90 0.01 3.17 -7.23 -0.65 -1.93 120.40 115.51 1yit s VAL 39 Ca 0.42 -1.17 -0.15 0.00 -1.81 0.00 0.00 61.98 59.27 1yit s VAL 39 Cb -0.19 -0.89 -0.06 0.00 0.56 0.00 0.00 36.38 35.80 1yit s VAL 39 CO 0.21 -0.25 0.42 -1.00 -0.31 0.00 0.00 175.10 174.18 1yit s HIS 40 N -1.24 3.72 -0.24 2.82 3.76 0.23 -1.14 115.29 123.21 1yit s HIS 40 Ca -0.04 1.01 -0.08 0.00 -0.15 0.00 0.00 55.06 55.79 1yit s HIS 40 Cb -0.10 -2.30 -0.04 0.00 1.11 0.00 0.00 32.58 31.26 1yit s HIS 40 CO 0.01 0.63 0.09 -0.51 -0.85 0.00 0.00 174.74 174.11 1yit s LEU 41 N -1.15 3.64 -0.26 0.89 1.02 0.44 -2.73 118.68 120.52 1yit s LEU 41 Ca 0.25 -0.10 -0.07 0.00 0.02 0.00 0.00 54.13 54.23 1yit s LEU 41 Cb -0.17 -1.97 0.12 0.00 0.02 0.00 0.00 46.19 44.20 1yit s LEU 41 CO 0.14 0.01 0.53 -0.75 0.02 0.00 0.00 176.35 176.30 1yit s LYS 42 N 1.35 0.46 0.21 1.70 2.47 -0.93 -1.08 119.74 123.91 1yit s LYS 42 Ca 0.05 1.16 -0.30 0.00 -1.56 0.00 0.00 55.97 55.32 1yit s LYS 42 Cb -0.15 0.51 -0.09 0.00 -1.46 0.00 0.00 37.83 36.64 1yit s LYS 42 CO 0.04 -0.31 1.36 0.42 0.16 0.00 0.00 175.35 177.02 1yit s ILE 43 N 2.75 3.03 -0.46 5.43 1.01 -1.26 -4.48 121.20 127.23 1yit s ILE 43 Ca 0.00 0.85 -0.24 0.00 0.00 0.00 0.00 60.65 61.26 1yit s ILE 43 Cb -0.13 -3.54 0.03 0.00 0.01 0.00 0.00 42.46 38.83 1yit s ILE 43 CO -0.17 0.12 0.82 -0.62 0.00 0.00 0.00 174.94 175.10 1yit s ASP 44 N 0.40 6.42 0.58 3.58 -1.08 -1.26 -4.91 116.67 120.39 1yit s ASP 44 Ca 0.58 -0.09 0.33 0.00 -0.52 0.00 0.00 52.55 52.85 1yit s ASP 44 Cb -0.38 -2.40 1.39 0.00 -1.46 0.00 0.00 42.92 40.07 1yit s ASP 44 CO 0.39 -0.96 1.69 -0.65 0.52 0.00 0.00 175.17 176.16 1yit h PRO 45 N 9.01 0.00 0.00 4.34 0.11 -1.89 0.20 132.00 143.78 1yit h PRO 45 Ca -0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1yit h PRO 45 Cb 1.08 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1yit h PRO 45 CO 0.98 0.00 -0.64 0.77 -0.21 0.00 0.00 178.00 178.90 1yit h SER 46 N 0.00 0.00 -3.42 -2.05 0.02 -1.91 -3.44 113.55 102.75 1yit h SER 46 Ca 0.46 -0.21 -0.73 0.00 -0.84 0.00 0.00 61.79 60.48 1yit h SER 46 Cb 2.21 0.00 -0.24 0.00 0.14 0.00 0.00 62.40 64.52 1yit h SER 46 CO -0.00 0.11 -0.41 -0.69 -1.14 0.00 0.00 176.83 174.69 1yit s VAL 47 N -3.17 4.93 0.06 2.27 1.01 0.06 -4.79 120.40 120.77 1yit s VAL 47 Ca 0.06 -1.01 -0.36 0.00 0.00 0.00 0.00 61.98 60.67 1yit s VAL 47 Cb 0.13 -3.88 -0.20 0.00 0.00 0.00 0.00 36.38 32.43 1yit s VAL 47 CO 0.72 -0.45 1.59 -0.65 0.00 0.00 0.00 175.10 176.31 1yit h PRO 48 N 8.61 -1.14 -7.35 2.72 0.11 -1.85 -3.44 132.00 129.67 1yit h PRO 48 Ca -0.27 0.08 -0.50 0.00 0.11 0.00 0.00 66.00 65.43 1yit h PRO 48 Cb 1.11 0.26 0.07 0.00 0.11 0.00 0.00 31.00 32.54 1yit h PRO 48 CO 0.79 -0.76 0.37 -0.80 -0.21 0.00 0.00 178.00 177.39 1yit s ASN 49 N -4.16 5.83 0.00 -2.05 0.01 -1.26 -4.35 114.94 108.96 1yit s ASN 49 Ca -0.19 1.18 0.00 0.00 -0.71 0.00 0.00 52.86 53.14 1yit s ASN 49 Cb 0.03 -2.14 0.00 0.00 0.41 0.00 0.00 41.25 39.55 1yit s ASN 49 CO 0.61 -1.06 0.00 0.61 -1.51 0.00 0.00 177.10 175.74 1yit n GLY 50 N -2.80 0.48 3.90 0.66 0.00 -1.26 -4.91 105.19 101.26 1yit n GLY 50 Ca 0.06 -0.28 -0.29 0.00 0.00 0.00 0.00 46.02 45.51 1yit n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1yit s ARG 51 N -0.51 2.06 0.38 1.61 0.52 -1.26 -2.25 118.95 119.50 1yit s ARG 51 Ca 0.00 0.11 0.05 0.00 -0.52 0.00 0.00 55.73 55.37 1yit s ARG 51 Cb 0.00 -1.97 -0.06 0.00 0.52 0.00 0.00 34.95 33.43 1yit s ARG 51 CO 0.00 -1.52 0.04 -0.59 0.02 0.00 0.00 175.30 173.25 1yit s PHE 52 N -3.54 2.15 0.05 -0.53 -0.12 -1.26 -4.80 117.98 109.93 1yit s PHE 52 Ca 0.61 -0.88 -0.30 0.00 -0.05 0.00 0.00 56.93 56.31 1yit s PHE 52 Cb -0.11 -1.49 -0.09 0.00 -0.63 0.00 0.00 43.02 40.71 1yit s PHE 52 CO 0.49 0.17 1.81 -1.58 -0.05 0.00 0.00 175.22 176.06 1yit s HIS 53 N -3.04 1.86 0.43 3.49 5.65 -1.26 -4.83 115.29 117.59 1yit s HIS 53 Ca 0.32 -0.07 0.33 0.00 0.25 0.00 0.00 55.06 55.89 1yit s HIS 53 Cb 0.08 -4.12 1.44 0.00 -1.18 0.00 0.00 32.58 28.80 1yit s HIS 53 CO 0.15 -4.75 1.46 -2.30 -0.65 0.00 0.00 174.74 168.65 1yit n PRO 54 N 6.57 -0.03 -0.22 2.88 -0.02 -1.26 -0.55 135.00 142.37 1yit n PRO 54 Ca 0.18 1.14 0.26 0.00 -2.02 0.00 0.00 63.50 63.06 1yit n PRO 54 Cb 0.40 -2.31 0.65 0.00 -0.02 0.00 0.00 33.50 32.22 1yit n PRO 54 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1yit h ARG 55 N 0.00 0.14 -0.11 -0.52 3.08 -1.88 -0.30 114.38 114.79 1yit h ARG 55 Ca 0.83 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.87 1yit h ARG 55 Cb 2.81 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 32.83 1yit h ARG 55 CO -0.36 0.10 0.00 1.19 -1.07 0.00 0.00 179.97 179.83 1yit n PHE 56 N -4.37 0.15 -1.88 3.04 3.72 0.29 -4.87 117.46 113.54 1yit n PHE 56 Ca 0.20 -0.07 -0.42 0.00 -0.05 0.00 0.00 57.45 57.11 1yit n PHE 56 Cb 0.91 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 39.43 1yit n PHE 56 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 1yit s ASP 57 N -1.47 6.51 0.00 4.37 1.11 -0.12 -1.82 116.67 125.24 1yit s ASP 57 Ca 0.27 2.78 0.00 0.00 0.18 0.00 0.00 52.55 55.78 1yit s ASP 57 Cb 0.14 -2.62 0.00 0.00 1.07 0.00 0.00 42.92 41.51 1yit s ASP 57 CO 0.22 -0.83 0.00 0.61 1.18 0.00 0.00 175.17 176.34 1yit n GLY 58 N 2.75 3.02 3.75 0.21 0.00 -0.24 -5.03 105.19 109.66 1yit n GLY 58 Ca 0.10 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.76 1yit n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1yit s GLN 59 N -0.59 2.97 -0.29 1.61 -1.52 -0.76 -4.76 119.66 116.32 1yit s GLN 59 Ca 0.00 1.83 0.02 0.00 -1.95 0.00 0.00 55.36 55.25 1yit s GLN 59 Cb 0.00 -1.93 0.08 0.00 -0.22 0.00 0.00 33.01 30.94 1yit s GLN 59 CO 0.00 -1.21 0.01 0.99 -0.25 0.00 0.00 175.29 174.83 1yit s THR 60 N -1.59 1.65 0.00 -0.19 2.01 -1.26 -0.42 115.64 115.83 1yit s THR 60 Ca 0.77 -1.64 0.00 0.00 0.31 0.00 0.00 61.69 61.14 1yit s THR 60 Cb -0.30 -2.07 0.00 0.00 0.01 0.00 0.00 72.50 70.13 1yit s THR 60 CO 0.33 -0.39 0.00 0.61 -0.69 0.00 0.00 174.62 174.48 1yit n GLY 61 N 4.57 4.00 2.97 4.40 0.00 -0.29 -4.87 105.19 115.96 1yit n GLY 61 Ca -0.05 -2.09 -0.28 0.00 0.00 0.00 0.00 46.02 43.60 1yit n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1yit s THR 62 N 0.94 1.30 0.13 2.61 2.01 -0.00 -1.63 115.64 120.99 1yit s THR 62 Ca 0.00 -0.47 -0.31 0.00 0.31 0.00 0.00 61.69 61.22 1yit s THR 62 Cb 0.00 -1.25 -0.10 0.00 0.01 0.00 0.00 72.50 71.16 1yit s THR 62 CO 0.00 0.41 1.79 -0.69 -0.69 0.00 0.00 174.62 175.44 1yit s VAL 63 N 1.50 2.54 -0.45 3.82 1.01 -0.00 -1.55 120.40 127.27 1yit s VAL 63 Ca 0.03 0.11 0.07 0.00 0.00 0.00 0.00 61.98 62.19 1yit s VAL 63 Cb -0.13 -3.07 0.24 0.00 0.00 0.00 0.00 36.38 33.41 1yit s VAL 63 CO -0.08 0.00 0.54 -0.62 0.00 0.00 0.00 175.10 174.94 1yit n GLU 64 N 5.43 1.02 0.00 2.72 -0.58 -0.66 0.14 120.64 128.71 1yit n GLU 64 Ca 0.17 -3.53 0.00 0.00 -0.42 0.00 0.00 57.16 53.38 1yit n GLU 64 Cb 0.38 -1.51 0.00 0.00 -0.57 0.00 0.00 31.44 29.74 1yit n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1yit n GLY 65 N 1.53 -1.06 3.27 0.62 0.00 -1.26 -4.73 105.19 103.56 1yit n GLY 65 Ca 0.24 -1.64 -0.23 0.00 0.00 0.00 0.00 46.02 44.39 1yit n GLY 65 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1yit n LYS 66 N -1.24 0.50 -3.53 1.61 2.85 -1.26 -1.64 118.16 115.46 1yit n LYS 66 Ca 0.00 -3.38 -0.20 0.00 -1.05 0.00 0.00 58.31 53.68 1yit n LYS 66 Cb 0.00 2.23 -0.14 0.00 -0.65 0.00 0.00 35.03 36.47 1yit n LYS 66 CO 0.00 0.00 0.00 -1.14 -0.05 0.00 0.00 177.40 176.21 1yit s GLN 67 N -3.46 0.15 6.42 -1.58 0.74 -0.34 -4.76 119.66 116.83 1yit s GLN 67 Ca 0.29 0.16 0.00 0.00 0.05 0.00 0.00 55.36 55.86 1yit s GLN 67 Cb 0.01 -1.30 0.00 0.00 1.10 0.00 0.00 33.01 32.83 1yit s GLN 67 CO 0.20 -0.64 0.00 0.41 -0.55 0.00 0.00 175.29 174.71 1yit n GLY 68 N 5.31 2.08 0.09 2.59 0.00 -1.26 -2.50 105.19 111.50 1yit n GLY 68 Ca -0.06 -0.45 -0.11 0.00 0.00 0.00 0.00 46.02 45.41 1yit n GLY 68 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1yit n ASP 69 N 4.56 1.05 -4.68 1.61 8.00 -1.26 -4.92 116.55 120.90 1yit n ASP 69 Ca 0.00 0.34 -0.31 0.00 0.71 0.00 0.00 54.79 55.54 1yit n ASP 69 Cb 0.00 -0.13 0.16 0.00 -0.02 0.00 0.00 41.12 41.12 1yit n ASP 69 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1yit s ALA 70 N -2.58 1.49 0.11 2.24 0.00 -1.04 -4.83 121.76 117.16 1yit s ALA 70 Ca -0.08 0.48 0.03 0.00 0.00 0.00 0.00 51.96 52.39 1yit s ALA 70 Cb 0.08 -3.40 -0.04 0.00 0.00 0.00 0.00 23.12 19.76 1yit s ALA 70 CO 0.81 -2.65 0.15 0.71 0.00 0.00 0.00 175.76 174.78 1yit s TYR 71 N -2.69 3.27 -0.40 0.00 1.51 0.15 -1.19 117.35 117.99 1yit s TYR 71 Ca 0.66 0.08 -0.11 0.00 -1.01 0.00 0.00 57.07 56.68 1yit s TYR 71 Cb -0.22 -1.61 0.05 0.00 -0.11 0.00 0.00 41.96 40.07 1yit s TYR 71 CO 0.58 0.53 0.25 0.15 -1.11 0.00 0.00 175.55 175.95 1yit s LYS 72 N -2.76 2.79 -0.21 -0.62 1.02 -0.65 -0.16 119.74 119.15 1yit s LYS 72 Ca 0.31 -1.22 -0.05 0.00 0.02 0.00 0.00 55.97 55.03 1yit s LYS 72 Cb -0.11 -3.81 -0.03 0.00 -0.52 0.00 0.00 37.83 33.36 1yit s LYS 72 CO 0.24 -0.82 0.01 0.08 -0.92 0.00 0.00 175.35 173.95 1yit s VAL 73 N 1.54 4.04 0.21 3.17 1.01 0.12 -1.65 120.40 128.84 1yit s VAL 73 Ca 0.03 -0.28 -0.25 0.00 0.00 0.00 0.00 61.98 61.48 1yit s VAL 73 Cb -0.21 -2.84 -0.08 0.00 0.00 0.00 0.00 36.38 33.25 1yit s VAL 73 CO 0.06 0.42 0.81 -1.81 0.00 0.00 0.00 175.10 174.57 1yit s ASP 74 N 1.08 7.34 0.28 3.32 1.01 -0.60 0.35 116.67 129.46 1yit s ASP 74 Ca 0.03 1.66 -0.06 0.00 0.71 0.00 0.00 52.55 54.89 1yit s ASP 74 Cb -0.14 -2.51 -0.01 0.00 1.01 0.00 0.00 42.92 41.27 1yit s ASP 74 CO 0.02 0.12 0.40 0.27 0.21 0.00 0.00 175.17 176.20 1yit s ILE 75 N -1.31 0.00 -0.17 0.77 -4.36 -0.20 -0.82 121.20 115.11 1yit s ILE 75 Ca 0.40 -1.62 -0.01 0.00 -0.26 0.00 0.00 60.65 59.17 1yit s ILE 75 Cb -0.21 -2.45 0.04 0.00 1.25 0.00 0.00 42.46 41.09 1yit s ILE 75 CO 0.25 0.00 -0.04 -0.69 0.24 0.00 0.00 174.94 174.70 1yit s VAL 76 N -3.62 1.07 -0.50 8.37 1.01 -1.26 -0.97 120.40 124.50 1yit s VAL 76 Ca 0.30 -0.64 -0.23 0.00 0.00 0.00 0.00 61.98 61.40 1yit s VAL 76 Cb 0.01 -1.28 0.04 0.00 0.00 0.00 0.00 36.38 35.15 1yit s VAL 76 CO 0.15 0.09 0.86 -0.62 0.00 0.00 0.00 175.10 175.58 1yit s ASP 77 N 1.64 6.37 1.10 3.32 -1.08 0.38 -4.78 116.67 123.63 1yit s ASP 77 Ca 0.00 -0.27 0.00 0.00 -0.52 0.00 0.00 52.55 51.77 1yit s ASP 77 Cb -0.16 -2.41 0.00 0.00 -1.46 0.00 0.00 42.92 38.90 1yit s ASP 77 CO -0.08 -1.07 0.00 0.61 0.52 0.00 0.00 175.17 175.16 1yit n GLY 78 N 5.06 0.46 0.10 2.66 0.00 -1.26 0.53 105.19 112.74 1yit n GLY 78 Ca 0.02 0.60 0.02 0.00 0.00 0.00 0.00 46.02 46.65 1yit n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yit n GLY 79 N 0.00 -0.61 3.75 -0.02 0.00 -1.26 -5.01 105.19 102.05 1yit n GLY 79 Ca 0.00 -0.09 -0.36 0.00 0.00 0.00 0.00 46.02 45.57 1yit n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1yit s LYS 80 N -0.57 4.09 0.14 1.61 2.20 0.19 -5.07 119.74 122.33 1yit s LYS 80 Ca 0.03 -0.08 -0.26 0.00 -0.36 0.00 0.00 55.97 55.30 1yit s LYS 80 Cb 0.03 -3.38 -0.07 0.00 -1.51 0.00 0.00 37.83 32.89 1yit s LYS 80 CO 0.07 0.36 0.81 -1.21 -0.36 0.00 0.00 175.35 175.02 1yit s GLU 81 N 0.14 4.60 0.05 4.03 2.02 -1.26 0.14 118.70 128.43 1yit s GLU 81 Ca 0.12 1.21 -0.02 0.00 0.02 0.00 0.00 54.97 56.30 1yit s GLU 81 Cb -0.12 -3.30 -0.04 0.00 0.10 0.00 0.00 34.13 30.78 1yit s GLU 81 CO 0.01 0.46 -0.01 0.15 0.02 0.00 0.00 175.26 175.90 1yit s LYS 82 N -0.79 0.63 -0.15 1.61 1.02 -0.15 -4.90 119.74 117.01 1yit s LYS 82 Ca 0.38 -1.19 0.00 0.00 0.02 0.00 0.00 55.97 55.19 1yit s LYS 82 Cb -0.23 0.22 -0.00 0.00 -0.52 0.00 0.00 37.83 37.30 1yit s LYS 82 CO 0.27 -0.13 -0.15 0.99 -0.92 0.00 0.00 175.35 175.41 1yit s THR 83 N -3.88 2.66 -0.19 2.17 2.01 -1.26 -1.03 115.64 116.11 1yit s THR 83 Ca 0.07 -0.77 -0.04 0.00 0.31 0.00 0.00 61.69 61.25 1yit s THR 83 Cb 0.07 -2.12 -0.02 0.00 0.01 0.00 0.00 72.50 70.44 1yit s THR 83 CO -0.10 0.52 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.69 1yit s ILE 84 N 0.81 3.73 -0.38 1.82 1.01 0.16 -4.89 121.20 123.45 1yit s ILE 84 Ca -0.05 -0.40 -0.25 0.00 0.00 0.00 0.00 60.65 59.96 1yit s ILE 84 Cb -0.15 -2.67 0.01 0.00 0.01 0.00 0.00 42.46 39.67 1yit s ILE 84 CO -0.00 0.45 0.86 -0.63 0.00 0.00 0.00 174.94 175.62 1yit s ILE 85 N 0.92 4.64 -0.09 2.92 -1.09 -1.26 0.11 121.20 127.34 1yit s ILE 85 Ca 0.00 0.97 -0.13 0.00 -2.23 0.00 0.00 60.65 59.27 1yit s ILE 85 Cb -0.14 -4.29 0.03 0.00 -1.58 0.00 0.00 42.46 36.47 1yit s ILE 85 CO 0.01 -0.54 0.33 0.54 -1.23 0.00 0.00 174.94 174.05 1yit s VAL 86 N 3.34 0.02 0.49 2.92 0.11 0.77 -4.61 120.40 123.44 1yit s VAL 86 Ca 0.35 -0.14 -0.12 0.00 -2.93 0.00 0.00 61.98 59.14 1yit s VAL 86 Cb -0.12 -0.52 -0.06 0.00 -1.53 0.00 0.00 36.38 34.15 1yit s VAL 86 CO 0.19 -0.08 0.89 0.42 -3.33 0.00 0.00 175.10 173.19 1yit s THR 87 N -0.28 4.71 0.39 5.04 -4.23 -0.95 0.31 115.64 120.64 1yit s THR 87 Ca -0.04 0.78 0.13 0.00 -1.18 0.00 0.00 61.69 61.38 1yit s THR 87 Cb -0.03 -3.77 0.35 0.00 1.34 0.00 0.00 72.50 70.38 1yit s THR 87 CO 0.02 -0.74 1.88 0.00 -0.54 0.00 0.00 174.62 175.23 1yit h ALA 88 N 0.71 2.01 -1.10 3.99 0.00 -1.85 -1.87 119.26 121.14 1yit h ALA 88 Ca -0.46 0.01 0.32 0.00 0.00 0.00 0.00 54.91 54.78 1yit h ALA 88 Cb 1.19 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.86 1yit h ALA 88 CO 0.62 -0.26 1.06 0.00 0.00 0.00 0.00 179.25 180.67 1yit h ALA 89 N 1.62 2.99 -0.24 0.00 0.00 -1.69 0.96 119.26 122.89 1yit h ALA 89 Ca 0.43 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 55.24 1yit h ALA 89 Cb 0.89 0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.72 1yit h ALA 89 CO -0.18 -1.63 -0.05 0.72 0.00 0.00 0.00 179.25 178.12 1yit n HIS 90 N -3.58 0.81 -4.21 0.00 -0.00 -0.70 -4.57 115.22 102.97 1yit n HIS 90 Ca 0.24 -1.20 -0.19 0.00 -0.00 0.00 0.00 57.72 56.57 1yit n HIS 90 Cb 1.40 -0.36 -0.12 0.00 -0.00 0.00 0.00 29.99 30.92 1yit n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1yit s LEU 91 N -3.02 2.27 0.01 2.41 1.43 0.33 -2.20 118.68 119.91 1yit s LEU 91 Ca 0.41 -0.61 0.01 0.00 -1.03 0.00 0.00 54.13 52.91 1yit s LEU 91 Cb 0.36 -0.58 -0.01 0.00 0.03 0.00 0.00 46.19 45.99 1yit s LEU 91 CO 0.04 -0.04 -0.03 -0.13 0.23 0.00 0.00 176.35 176.42 1yit s ARG 92 N -1.69 0.24 0.36 1.70 1.81 -1.11 -4.96 118.95 115.31 1yit s ARG 92 Ca -0.00 -0.32 -0.26 0.00 -1.72 0.00 0.00 55.73 53.43 1yit s ARG 92 Cb -0.10 -0.08 -0.09 0.00 -0.45 0.00 0.00 34.95 34.23 1yit s ARG 92 CO 0.02 0.01 1.08 1.03 -0.68 0.00 0.00 175.30 176.77 1yit s ARG 93 N -0.67 4.30 0.16 3.54 0.52 -1.26 -0.60 118.95 124.94 1yit s ARG 93 Ca -0.06 1.65 -0.30 0.00 -0.52 0.00 0.00 55.73 56.50 1yit s ARG 93 Cb -0.05 -2.76 -0.07 0.00 0.52 0.00 0.00 34.95 32.59 1yit s ARG 93 CO -0.00 -0.05 1.01 -1.14 0.02 0.00 0.00 175.30 175.14 1yit s GLN 94 N -2.13 4.69 0.00 3.54 0.74 -0.81 -4.80 119.66 120.87 1yit s GLN 94 Ca 0.53 1.57 0.00 0.00 0.05 0.00 0.00 55.36 57.51 1yit s GLN 94 Cb -0.26 -3.32 0.00 0.00 1.10 0.00 0.00 33.01 30.53 1yit s GLN 94 CO 0.33 0.21 0.00 0.39 -0.55 0.00 0.00 175.29 175.68