#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hro s ALA 3 N 0.00 4.03 0.34 7.33 0.00 -1.26 -4.53 121.76 127.67 1hro s ALA 3 Ca 0.00 -1.59 -0.29 0.00 0.00 0.00 0.00 51.96 50.08 1hro s ALA 3 Cb 0.00 -1.37 -0.11 0.00 0.00 0.00 0.00 23.12 21.63 1hro s ALA 3 CO 0.00 -0.03 1.53 -2.30 0.00 0.00 0.00 175.76 174.96 1hro n PRO 4 N -1.50 2.67 -1.91 0.00 -0.02 -1.26 -4.90 135.00 128.08 1hro n PRO 4 Ca -0.01 0.94 -0.40 0.00 -2.02 0.00 0.00 63.50 62.01 1hro n PRO 4 Cb 0.59 -2.69 -0.00 0.00 -0.02 0.00 0.00 33.50 31.38 1hro n PRO 4 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1hro s PRO 5 N -1.42 4.03 0.00 0.52 0.04 -1.26 -4.72 135.00 132.19 1hro s PRO 5 Ca 0.58 2.38 0.00 0.00 0.04 0.00 0.00 61.00 64.00 1hro s PRO 5 Cb -0.49 -2.87 0.00 0.00 0.04 0.00 0.00 34.50 31.18 1hro s PRO 5 CO 0.57 -0.52 0.00 0.41 0.04 0.00 0.00 177.00 177.50 1hro n GLY 6 N 0.59 4.41 3.30 0.56 0.00 -1.26 -4.85 105.19 107.95 1hro n GLY 6 Ca 0.02 -1.84 -0.36 0.00 0.00 0.00 0.00 46.02 43.84 1hro n GLY 6 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1hro s ASP 7 N -0.71 4.91 0.49 1.61 2.15 -1.26 -4.92 116.67 118.94 1hro s ASP 7 Ca 0.00 -0.78 0.17 0.00 0.43 0.00 0.00 52.55 52.38 1hro s ASP 7 Cb 0.00 -1.82 1.20 0.00 -0.30 0.00 0.00 42.92 42.00 1hro s ASP 7 CO 0.00 -0.18 2.07 1.55 -0.17 0.00 0.00 175.17 178.44 1hro h PRO 8 N 8.17 0.00 -0.07 4.34 0.13 -1.84 -0.08 132.00 142.65 1hro h PRO 8 Ca -0.31 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.79 1hro h PRO 8 Cb 1.12 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.25 1hro h PRO 8 CO 0.59 0.11 -0.06 0.28 -0.23 0.00 0.00 178.00 178.69 1hro h VAL 9 N 0.00 1.36 -0.39 1.56 2.07 -1.94 -0.71 116.25 118.19 1hro h VAL 9 Ca -0.00 -1.17 0.05 0.00 0.82 0.00 0.00 66.70 66.40 1hro h VAL 9 Cb 0.20 2.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.92 1hro h VAL 9 CO 0.01 0.32 0.12 -0.08 0.02 0.00 0.00 177.57 177.97 1hro h GLU 10 N -0.27 0.26 -0.79 1.57 4.57 -1.80 -3.07 114.58 115.06 1hro h GLU 10 Ca 0.01 -0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.22 1hro h GLU 10 Cb 0.54 -0.06 -0.05 0.00 -0.16 0.00 0.00 28.75 29.03 1hro h GLU 10 CO 0.01 0.17 0.52 0.78 -1.18 0.00 0.00 179.01 179.31 1hro h GLY 11 N 0.27 1.10 0.87 1.92 0.00 -0.78 -1.31 103.07 105.14 1hro h GLY 11 Ca 0.18 -0.36 -0.01 0.00 0.00 0.00 0.00 47.33 47.14 1hro h GLY 11 CO -0.20 0.30 0.05 1.70 0.00 0.00 0.00 176.54 178.38 1hro h LYS 12 N 0.92 0.18 -0.51 4.80 3.64 -1.04 0.26 116.57 124.82 1hro h LYS 12 Ca 0.32 -0.03 -0.04 0.00 -1.27 0.00 0.00 60.65 59.63 1hro h LYS 12 Cb 0.13 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.90 1hro h LYS 12 CO -0.10 0.28 0.17 1.25 -2.27 0.00 0.00 179.45 178.78 1hro h HIS 13 N 0.03 0.81 -0.77 1.91 2.76 -1.41 0.34 115.15 118.82 1hro h HIS 13 Ca 0.04 -0.08 -0.03 0.00 -2.20 0.00 0.00 60.37 58.10 1hro h HIS 13 Cb 0.17 -0.23 -0.04 0.00 1.55 0.00 0.00 27.41 28.86 1hro h HIS 13 CO -0.01 0.69 0.37 -0.07 -1.30 0.00 0.00 177.93 177.60 1hro h LEU 14 N 0.69 1.02 -0.39 0.26 3.38 -1.10 -2.18 115.31 116.98 1hro h LEU 14 Ca 0.16 -0.14 -0.05 0.00 0.09 0.00 0.00 57.88 57.95 1hro h LEU 14 Cb 0.26 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 1hro h LEU 14 CO -0.01 0.87 0.06 0.15 0.09 0.00 0.00 178.44 179.61 1hro h PHE 15 N 1.09 0.69 0.00 1.13 3.04 -0.09 -2.19 116.94 120.61 1hro h PHE 15 Ca 0.26 -0.09 0.00 0.00 3.98 0.00 0.00 57.97 62.12 1hro h PHE 15 Cb 0.13 -0.19 0.00 0.00 2.56 0.00 0.00 35.95 38.45 1hro h PHE 15 CO 0.01 0.68 0.00 0.72 -2.02 0.00 0.00 178.31 177.70 1hro n HIS 16 N -4.53 0.00 0.00 0.41 8.25 0.08 -0.79 115.22 118.63 1hro n HIS 16 Ca -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.45 1hro n HIS 16 Cb 0.23 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.34 1hro n HIS 16 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 1hro n THR 17 N -0.78 0.00 0.00 1.59 -2.24 -0.85 -4.81 114.28 107.19 1hro n THR 17 Ca 0.10 -0.34 0.00 0.00 -2.27 0.00 0.00 64.05 61.54 1hro n THR 17 Cb 0.04 0.89 0.00 0.00 -2.10 0.00 0.00 70.33 69.16 1hro n THR 17 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 1hro n ILE 18 N -0.91 0.03 -0.27 2.28 5.41 -0.84 -4.91 119.36 120.14 1hro n ILE 18 Ca 0.00 0.01 0.01 0.00 1.00 0.00 0.00 62.75 63.77 1hro n ILE 18 Cb 0.00 -0.55 0.22 0.00 -0.71 0.00 0.00 39.64 38.60 1hro n ILE 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1hro h ILE 20 N 1.09 0.32 -0.84 0.00 6.09 -1.12 -0.06 117.51 122.99 1hro h ILE 20 Ca 0.33 0.00 0.08 0.00 -1.37 0.00 0.00 64.86 63.89 1hro h ILE 20 Cb -0.04 0.38 -0.07 0.00 0.47 0.00 0.00 36.82 37.56 1hro h ILE 20 CO -0.09 0.00 0.50 0.74 -3.07 0.00 0.00 178.15 176.23 1hro h THR 21 N 0.00 0.98 0.00 2.19 2.02 -1.81 -3.30 112.91 112.99 1hro h THR 21 Ca 0.49 -0.30 0.00 0.00 0.77 0.00 0.00 66.41 67.37 1hro h THR 21 Cb 2.19 0.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.62 1hro h THR 21 CO -0.01 0.16 -0.74 0.00 0.37 0.00 0.00 175.52 175.30 1hro s HIS 23 N -1.81 1.98 0.34 0.00 3.76 -0.15 -0.32 115.29 119.09 1hro s HIS 23 Ca -0.00 -1.00 0.09 0.00 -0.15 0.00 0.00 55.06 54.00 1hro s HIS 23 Cb 0.01 -1.34 -0.06 0.00 1.11 0.00 0.00 32.58 32.30 1hro s HIS 23 CO 0.08 0.01 -0.06 0.95 -0.85 0.00 0.00 174.74 174.88 1hro s THR 24 N -3.18 2.39 -0.16 1.30 -4.23 -1.26 -4.14 115.64 106.36 1hro s THR 24 Ca 0.31 -2.12 0.17 0.00 -1.18 0.00 0.00 61.69 58.87 1hro s THR 24 Cb 0.07 -2.70 0.38 0.00 1.34 0.00 0.00 72.50 71.58 1hro s THR 24 CO 0.14 -0.20 1.24 -0.90 -0.54 0.00 0.00 174.62 174.37 1hro n ASP 25 N -0.85 2.73 -4.36 3.99 5.75 -1.26 -0.65 116.55 121.90 1hro n ASP 25 Ca -0.05 -3.16 -0.33 0.00 -0.01 0.00 0.00 54.79 51.24 1hro n ASP 25 Cb 0.63 -0.48 -0.15 0.00 -1.03 0.00 0.00 41.12 40.09 1hro n ASP 25 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 1hro s ILE 26 N -2.91 2.87 0.13 2.12 1.01 -1.26 -4.61 121.20 118.55 1hro s ILE 26 Ca 0.36 -0.74 -0.35 0.00 0.00 0.00 0.00 60.65 59.92 1hro s ILE 26 Cb 0.31 -2.18 -0.15 0.00 0.01 0.00 0.00 42.46 40.46 1hro s ILE 26 CO 0.04 0.54 1.53 1.17 0.00 0.00 0.00 174.94 178.21 1hro n LYS 27 N 3.34 1.87 -1.84 2.79 4.81 -1.26 -2.25 118.16 125.62 1hro n LYS 27 Ca -0.18 0.68 -0.19 0.00 -0.87 0.00 0.00 58.31 57.74 1hro n LYS 27 Cb 0.53 -2.41 -0.06 0.00 0.02 0.00 0.00 35.03 33.11 1hro n LYS 27 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1hro n GLY 28 N 3.22 1.07 3.08 3.14 0.00 -1.26 -4.97 105.19 109.47 1hro n GLY 28 Ca 0.18 -0.08 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 1hro n GLY 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hro s ALA 29 N -2.81 3.06 0.15 4.61 0.00 -0.95 -5.06 121.76 120.76 1hro s ALA 29 Ca 0.00 -2.55 -0.00 0.00 0.00 0.00 0.00 51.96 49.40 1hro s ALA 29 Cb 0.00 -2.24 -0.04 0.00 0.00 0.00 0.00 23.12 20.84 1hro s ALA 29 CO 0.00 -1.76 0.33 -0.80 0.00 0.00 0.00 175.76 173.52 1hro s ASN 30 N 1.44 6.38 0.00 0.00 0.01 -1.26 -3.94 114.94 117.57 1hro s ASN 30 Ca 0.09 0.34 0.00 0.00 -0.71 0.00 0.00 52.86 52.59 1hro s ASN 30 Cb -0.21 -1.99 0.00 0.00 0.41 0.00 0.00 41.25 39.46 1hro s ASN 30 CO -0.06 0.03 0.00 0.29 -1.51 0.00 0.00 177.10 175.86 1hro n LYS 31 N -0.36 0.00 -0.20 -0.60 5.02 -1.26 -4.98 118.16 115.77 1hro n LYS 31 Ca -0.05 0.00 -0.07 0.00 -2.02 0.00 0.00 58.31 56.17 1hro n LYS 31 Cb 0.53 0.00 0.08 0.00 -0.02 0.00 0.00 35.03 35.62 1hro n LYS 31 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1hro h VAL 32 N 0.00 1.26 -2.24 -0.18 2.07 -1.87 -3.43 116.25 111.86 1hro h VAL 32 Ca 0.00 -1.02 -0.56 0.00 0.82 0.00 0.00 66.70 65.94 1hro h VAL 32 Cb 0.00 0.68 -0.10 0.00 -1.52 0.00 0.00 31.29 30.35 1hro h VAL 32 CO 0.00 0.38 -0.66 -0.83 0.02 0.00 0.00 177.57 176.48 1hro s GLY 33 N -3.56 1.67 1.05 2.17 0.00 0.56 -5.03 107.32 104.18 1hro s GLY 33 Ca -0.11 -1.66 -0.12 0.00 0.00 0.00 0.00 44.72 42.83 1hro s GLY 33 CO 0.84 -1.72 1.07 2.56 0.00 0.00 0.00 173.10 175.84 1hro s PRO 34 N -3.63 0.01 0.32 2.90 0.04 -1.26 -4.61 135.00 128.77 1hro s PRO 34 Ca 0.31 0.86 -0.29 0.00 0.04 0.00 0.00 61.00 61.92 1hro s PRO 34 Cb -0.06 -1.66 -0.10 0.00 0.04 0.00 0.00 34.50 32.71 1hro s PRO 34 CO 0.19 -3.11 1.25 0.45 0.04 0.00 0.00 177.00 175.83 1hro s SER 35 N -2.91 6.88 0.00 6.66 0.15 -1.25 -4.25 113.70 118.98 1hro s SER 35 Ca 0.67 2.58 0.17 0.00 0.70 0.00 0.00 55.95 60.07 1hro s SER 35 Cb -0.22 -2.64 0.44 0.00 -1.71 0.00 0.00 66.02 61.89 1hro s SER 35 CO 0.61 -0.45 1.36 0.18 1.20 0.00 0.00 173.24 176.14 1hro n LEU 36 N 0.87 3.34 -4.70 3.45 4.77 0.18 -4.78 117.00 120.13 1hro n LEU 36 Ca -0.00 -1.85 -0.42 0.00 -0.03 0.00 0.00 56.01 53.70 1hro n LEU 36 Cb 0.43 -0.32 -0.03 0.00 -2.33 0.00 0.00 43.42 41.17 1hro n LEU 36 CO 0.58 0.81 1.13 -0.47 -1.33 0.00 0.00 177.39 178.11 1hro s TYR 37 N -1.07 2.95 -1.27 -1.77 6.14 -1.26 -2.23 117.35 118.85 1hro s TYR 37 Ca 0.35 0.79 0.00 0.00 0.64 0.00 0.00 57.07 58.85 1hro s TYR 37 Cb 0.19 -3.72 0.00 0.00 0.42 0.00 0.00 41.96 38.84 1hro s TYR 37 CO 0.25 -2.66 0.00 0.41 0.64 0.00 0.00 175.55 174.19 1hro n GLY 38 N 3.64 1.19 0.16 8.97 0.00 -0.38 -4.88 105.19 113.89 1hro n GLY 38 Ca 0.13 -0.46 0.13 0.00 0.00 0.00 0.00 46.02 45.83 1hro n GLY 38 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1hro h VAL 39 N 0.00 0.00 -2.82 1.61 3.04 -1.71 -3.40 116.25 112.96 1hro h VAL 39 Ca -0.25 -0.43 -0.55 0.00 -1.01 0.00 0.00 66.70 64.45 1hro h VAL 39 Cb 0.83 1.32 -0.01 0.00 -2.01 0.00 0.00 31.29 31.42 1hro h VAL 39 CO 0.36 0.00 0.92 -0.69 -1.01 0.00 0.00 177.57 177.16 1hro s VAL 40 N -3.31 3.83 0.00 1.51 1.01 -1.26 -2.31 120.40 119.87 1hro s VAL 40 Ca 0.06 1.11 0.00 0.00 0.00 0.00 0.00 61.98 63.14 1hro s VAL 40 Cb 0.10 -3.71 0.00 0.00 0.00 0.00 0.00 36.38 32.76 1hro s VAL 40 CO 0.51 -0.06 0.00 0.61 0.00 0.00 0.00 175.10 176.16 1hro n GLY 41 N 3.77 0.80 3.83 4.51 0.00 0.18 -4.98 105.19 113.30 1hro n GLY 41 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 1hro n GLY 41 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1hro s ARG 42 N -0.13 4.10 0.40 1.61 3.52 -0.98 -4.65 118.95 122.82 1hro s ARG 42 Ca 0.00 0.64 -0.27 0.00 -0.13 0.00 0.00 55.73 55.97 1hro s ARG 42 Cb 0.00 -3.00 -0.10 0.00 -1.56 0.00 0.00 34.95 30.29 1hro s ARG 42 CO 0.00 0.51 1.42 -1.58 -0.81 0.00 0.00 175.30 174.83 1hro s HIS 43 N -1.38 2.63 0.63 5.12 5.65 -1.26 -0.28 115.29 126.39 1hro s HIS 43 Ca 0.36 1.26 -0.15 0.00 0.25 0.00 0.00 55.06 56.79 1hro s HIS 43 Cb -0.17 -3.90 -0.02 0.00 -1.18 0.00 0.00 32.58 27.32 1hro s HIS 43 CO 0.19 -2.72 1.08 -1.54 -0.65 0.00 0.00 174.74 171.11 1hro s SER 44 N -0.39 5.44 -1.19 9.88 1.04 0.19 -3.95 113.70 124.71 1hro s SER 44 Ca 0.56 1.88 -0.03 0.00 0.48 0.00 0.00 55.95 58.84 1hro s SER 44 Cb -0.44 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.15 1hro s SER 44 CO 0.58 -1.40 0.35 0.61 0.98 0.00 0.00 173.24 174.35 1hro n GLY 45 N -0.87 -0.22 0.03 7.32 0.00 -1.26 -4.87 105.19 105.32 1hro n GLY 45 Ca 0.09 -0.14 0.03 0.00 0.00 0.00 0.00 46.02 46.00 1hro n GLY 45 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1hro n ILE 46 N -4.15 0.00 -1.62 -0.61 -5.35 -1.25 -4.93 119.36 101.44 1hro n ILE 46 Ca -0.11 -0.37 -0.43 0.00 -0.27 0.00 0.00 62.75 61.58 1hro n ILE 46 Cb 0.60 1.02 -0.03 0.00 -1.74 0.00 0.00 39.64 39.49 1hro n ILE 46 CO 0.00 0.00 0.00 1.21 -1.76 0.00 0.00 176.55 176.00 1hro n GLU 47 N -0.98 2.34 -2.15 6.28 4.07 -1.26 -4.89 120.64 124.05 1hro n GLU 47 Ca 0.01 0.75 -0.38 0.00 -0.06 0.00 0.00 57.16 57.48 1hro n GLU 47 Cb 0.10 -3.15 -0.00 0.00 -0.06 0.00 0.00 31.44 28.33 1hro n GLU 47 CO 0.00 0.00 0.00 -1.25 -0.06 0.00 0.00 177.13 175.82 1hro s PRO 48 N 5.59 3.78 0.00 5.31 0.04 -1.26 -2.69 135.00 145.77 1hro s PRO 48 Ca 0.96 1.94 0.00 0.00 0.04 0.00 0.00 61.00 63.94 1hro s PRO 48 Cb -0.37 -2.52 0.00 0.00 0.04 0.00 0.00 34.50 31.65 1hro s PRO 48 CO 0.38 -0.58 0.00 0.41 0.04 0.00 0.00 177.00 177.25 1hro n GLY 49 N 0.57 1.34 3.81 0.56 0.00 -1.26 -5.05 105.19 105.17 1hro n GLY 49 Ca 0.06 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.72 1hro n GLY 49 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1hro s TYR 50 N -2.35 3.53 -1.06 1.61 5.04 -1.09 -5.04 117.35 117.98 1hro s TYR 50 Ca 0.00 0.51 -0.17 0.00 -2.44 0.00 0.00 57.07 54.97 1hro s TYR 50 Cb 0.00 -2.08 0.14 0.00 0.35 0.00 0.00 41.96 40.36 1hro s TYR 50 CO 0.00 0.53 1.31 1.21 -1.34 0.00 0.00 175.55 177.26 1hro s ASN 51 N -0.41 6.80 0.54 4.32 2.47 -1.26 -4.95 114.94 122.44 1hro s ASN 51 Ca 0.14 -2.38 -0.18 0.00 0.42 0.00 0.00 52.86 50.86 1hro s ASN 51 Cb -0.12 -2.43 -0.06 0.00 -1.45 0.00 0.00 41.25 37.19 1hro s ASN 51 CO 0.03 -0.99 1.04 -0.31 -3.72 0.00 0.00 177.10 173.14 1hro s TYR 52 N 2.56 3.07 0.61 0.43 2.02 -1.26 -5.04 117.35 119.74 1hro s TYR 52 Ca 0.39 1.53 -0.15 0.00 -0.37 0.00 0.00 57.07 58.47 1hro s TYR 52 Cb -0.03 -2.99 -0.03 0.00 -0.40 0.00 0.00 41.96 38.50 1hro s TYR 52 CO -0.05 -0.87 1.05 -1.54 -1.57 0.00 0.00 175.55 172.58 1hro s SER 53 N -2.49 5.80 0.18 2.29 1.04 -1.26 -4.87 113.70 114.39 1hro s SER 53 Ca 0.64 1.75 -0.12 0.00 0.48 0.00 0.00 55.95 58.69 1hro s SER 53 Cb -0.15 -2.52 0.15 0.00 0.10 0.00 0.00 66.02 63.59 1hro s SER 53 CO 0.29 -1.16 1.80 -0.33 0.98 0.00 0.00 173.24 174.82 1hro h GLU 54 N 0.25 0.55 -0.75 4.02 5.08 -1.96 -1.05 114.58 120.73 1hro h GLU 54 Ca -0.46 -0.03 0.11 0.00 -1.00 0.00 0.00 59.36 57.97 1hro h GLU 54 Cb 1.21 -0.12 -0.08 0.00 0.50 0.00 0.00 28.75 30.26 1hro h GLU 54 CO 0.58 0.36 0.37 0.00 -1.00 0.00 0.00 179.01 179.33 1hro h ALA 55 N 1.28 1.06 -0.10 3.43 0.00 -1.86 0.62 119.26 123.68 1hro h ALA 55 Ca 0.23 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.19 1hro h ALA 55 Cb 0.11 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 1hro h ALA 55 CO -0.14 -0.05 -0.01 -0.97 0.00 0.00 0.00 179.25 178.07 1hro h ASN 56 N 0.61 0.18 -0.47 0.00 -0.73 -1.78 -1.91 115.58 111.47 1hro h ASN 56 Ca 0.38 -0.34 0.09 0.00 1.87 0.00 0.00 56.30 58.30 1hro h ASN 56 Cb 0.44 -0.05 -0.08 0.00 0.27 0.00 0.00 38.32 38.90 1hro h ASN 56 CO -0.30 0.48 -0.06 0.40 -0.37 0.00 0.00 177.43 177.58 1hro h ILE 57 N -0.12 0.58 -0.00 2.57 2.04 0.16 -2.22 117.51 120.51 1hro h ILE 57 Ca 0.03 -0.02 0.00 0.00 1.00 0.00 0.00 64.86 65.87 1hro h ILE 57 Cb 0.39 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 1hro h ILE 57 CO 0.01 0.01 -0.10 0.29 0.00 0.00 0.00 178.15 178.36 1hro n LYS 58 N -5.29 0.47 0.01 2.37 5.02 0.20 -4.33 118.16 116.62 1hro n LYS 58 Ca 0.04 -0.12 0.02 0.00 -2.02 0.00 0.00 58.31 56.23 1hro n LYS 58 Cb 0.26 -1.50 0.37 0.00 -0.02 0.00 0.00 35.03 34.13 1hro n LYS 58 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1hro h SER 59 N 0.30 0.46 -0.01 4.39 4.64 -0.69 -3.47 113.55 119.17 1hro h SER 59 Ca 0.00 -0.05 -0.01 0.00 -0.47 0.00 0.00 61.79 61.26 1hro h SER 59 Cb 0.37 -0.12 -0.00 0.00 -0.31 0.00 0.00 62.40 62.34 1hro h SER 59 CO 0.00 0.44 -0.00 0.61 -0.87 0.00 0.00 176.83 177.01 1hro n GLY 60 N -1.17 0.44 3.78 -0.77 0.00 -1.26 -4.99 105.19 101.23 1hro n GLY 60 Ca 0.02 -0.08 -0.36 0.00 0.00 0.00 0.00 46.02 45.60 1hro n GLY 60 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1hro s ILE 61 N -1.88 3.77 -0.16 -0.61 1.01 -1.26 -4.91 121.20 117.15 1hro s ILE 61 Ca 0.00 1.34 0.00 0.00 0.00 0.00 0.00 60.65 62.00 1hro s ILE 61 Cb 0.00 -3.69 0.03 0.00 0.01 0.00 0.00 42.46 38.81 1hro s ILE 61 CO 0.00 -0.00 -0.14 -0.69 0.00 0.00 0.00 174.94 174.11 1hro s VAL 62 N -1.68 1.64 -0.62 2.92 1.01 -1.26 0.53 120.40 122.93 1hro s VAL 62 Ca 0.58 -0.73 -0.12 0.00 0.00 0.00 0.00 61.98 61.71 1hro s VAL 62 Cb -0.21 -1.56 -0.11 0.00 0.00 0.00 0.00 36.38 34.50 1hro s VAL 62 CO 0.27 0.42 1.81 0.79 0.00 0.00 0.00 175.10 178.39 1hro n TRP 63 N 4.74 1.15 -1.57 5.22 7.02 0.61 -4.87 117.44 129.74 1hro n TRP 63 Ca -0.17 -1.52 -0.30 0.00 -1.02 0.00 0.00 57.50 54.49 1hro n TRP 63 Cb 0.49 -1.40 0.09 0.00 -2.42 0.00 0.00 31.31 28.07 1hro n TRP 63 CO 0.00 0.00 0.00 0.95 -2.02 0.00 0.00 177.69 176.62 1hro s THR 64 N 4.53 2.97 0.18 -0.99 -4.23 -1.26 -0.65 115.64 116.19 1hro s THR 64 Ca 0.41 0.32 -0.16 0.00 -1.18 0.00 0.00 61.69 61.08 1hro s THR 64 Cb 0.10 -3.07 0.12 0.00 1.34 0.00 0.00 72.50 70.99 1hro s THR 64 CO 0.06 -0.41 1.66 -0.65 -0.54 0.00 0.00 174.62 174.73 1hro h PRO 65 N -1.11 0.00 -1.00 3.99 0.11 -1.95 -0.29 132.00 131.75 1hro h PRO 65 Ca -0.47 -0.00 0.10 0.00 0.11 0.00 0.00 66.00 65.74 1hro h PRO 65 Cb 1.27 -0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.31 1hro h PRO 65 CO 0.60 0.00 0.64 0.38 -0.21 0.00 0.00 178.00 179.41 1hro h ASP 66 N 0.00 0.97 -0.15 -2.05 2.03 -1.92 -1.40 116.42 113.90 1hro h ASP 66 Ca 0.22 0.03 -0.08 0.00 -0.73 0.00 0.00 57.03 56.47 1hro h ASP 66 Cb 0.33 -0.17 -0.00 0.00 -0.83 0.00 0.00 39.33 38.66 1hro h ASP 66 CO -0.46 0.56 -0.20 0.58 -1.03 0.00 0.00 179.24 178.69 1hro h VAL 67 N 1.06 1.35 -0.83 4.15 2.07 -1.49 -3.06 116.25 119.49 1hro h VAL 67 Ca 0.47 -1.40 0.13 0.00 0.82 0.00 0.00 66.70 66.72 1hro h VAL 67 Cb 0.36 1.91 -0.09 0.00 -1.52 0.00 0.00 31.29 31.96 1hro h VAL 67 CO -0.22 0.42 0.44 -0.07 0.02 0.00 0.00 177.57 178.15 1hro h LEU 68 N 0.03 0.56 -0.55 2.57 3.38 -0.59 -1.17 115.31 119.54 1hro h LEU 68 Ca 0.02 0.08 0.07 0.00 0.09 0.00 0.00 57.88 58.13 1hro h LEU 68 Cb 0.76 -0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.43 1hro h LEU 68 CO 0.05 0.26 0.25 0.15 0.09 0.00 0.00 178.44 179.24 1hro h PHE 69 N 0.66 0.44 -0.18 1.13 3.57 -1.17 0.20 116.94 121.59 1hro h PHE 69 Ca 0.44 0.02 -0.18 0.00 3.53 0.00 0.00 57.97 61.78 1hro h PHE 69 Cb 0.56 -0.12 -0.00 0.00 2.79 0.00 0.00 35.95 39.19 1hro h PHE 69 CO -0.09 0.18 -0.62 0.87 -2.23 0.00 0.00 178.31 176.43 1hro h LYS 70 N 0.47 0.64 0.13 1.11 6.56 -1.43 -3.16 116.57 120.88 1hro h LYS 70 Ca 0.26 -0.44 -0.01 0.00 -1.06 0.00 0.00 60.65 59.41 1hro h LYS 70 Cb 0.24 0.07 0.00 0.00 -0.57 0.00 0.00 32.23 31.96 1hro h LYS 70 CO -0.22 1.06 -0.06 -0.92 -2.06 0.00 0.00 179.45 177.25 1hro h TYR 71 N 0.47 -0.16 0.00 -1.35 3.20 -0.64 -2.42 116.97 116.08 1hro h TYR 71 Ca -0.01 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.86 1hro h TYR 71 Cb 1.19 0.05 0.00 0.00 1.54 0.00 0.00 36.73 39.52 1hro h TYR 71 CO 0.06 0.21 0.00 0.82 -1.64 0.00 0.00 178.16 177.60 1hro h ILE 72 N -0.55 0.00 -0.02 1.81 2.04 -0.74 -0.14 117.51 119.91 1hro h ILE 72 Ca -0.02 -0.09 -0.03 0.00 1.00 0.00 0.00 64.86 65.73 1hro h ILE 72 Cb 0.44 0.94 0.00 0.00 -0.74 0.00 0.00 36.82 37.46 1hro h ILE 72 CO 0.03 0.00 -0.11 -0.08 0.00 0.00 0.00 178.15 177.99 1hro h GLU 73 N 0.00 0.10 -1.90 2.37 4.81 -1.43 -0.63 114.58 117.90 1hro h GLU 73 Ca 0.00 -0.09 -0.50 0.00 -0.13 0.00 0.00 59.36 58.64 1hro h GLU 73 Cb 0.10 0.02 -0.34 0.00 0.63 0.00 0.00 28.75 29.16 1hro h GLU 73 CO 0.00 0.76 -0.93 0.72 -0.73 0.00 0.00 179.01 178.84 1hro n HIS 74 N -4.65 -1.29 -0.22 0.92 8.25 -0.81 -3.43 115.22 113.98 1hro n HIS 74 Ca -0.09 -3.03 -0.01 0.00 -0.26 0.00 0.00 57.72 54.33 1hro n HIS 74 Cb 0.39 0.32 0.06 0.00 1.12 0.00 0.00 29.99 31.88 1hro n HIS 74 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1hro h PRO 75 N 4.91 -0.01 0.00 -0.41 0.11 -1.29 -2.21 132.00 133.10 1hro h PRO 75 Ca 0.15 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.25 1hro h PRO 75 Cb 0.93 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.04 1hro h PRO 75 CO 0.35 -0.01 -0.07 1.96 -0.21 0.00 0.00 178.00 180.02 1hro h GLN 76 N -0.01 0.00 0.19 1.05 7.50 -1.85 -0.23 115.11 121.76 1hro h GLN 76 Ca 0.31 0.00 -0.32 0.00 0.50 0.00 0.00 58.65 59.14 1hro h GLN 76 Cb 0.49 0.00 0.02 0.00 0.05 0.00 0.00 27.48 28.04 1hro h GLN 76 CO -0.68 0.07 -1.45 -0.22 -1.50 0.00 0.00 178.83 175.05 1hro h LYS 77 N 0.00 0.41 0.06 1.46 3.64 -1.79 -3.06 116.57 117.28 1hro h LYS 77 Ca -0.00 -0.70 -0.25 0.00 -1.27 0.00 0.00 60.65 58.43 1hro h LYS 77 Cb 0.41 0.26 -0.02 0.00 -0.41 0.00 0.00 32.23 32.47 1hro h LYS 77 CO 0.01 1.32 -1.23 0.82 -2.27 0.00 0.00 179.45 178.10 1hro h ILE 78 N 0.11 1.48 -2.28 2.00 5.03 -1.35 -3.37 117.51 119.14 1hro h ILE 78 Ca -0.23 -3.15 -0.59 0.00 -0.12 0.00 0.00 64.86 60.77 1hro h ILE 78 Cb 2.09 2.82 -0.41 0.00 -3.03 0.00 0.00 36.82 38.29 1hro h ILE 78 CO 0.23 0.88 -0.78 0.52 -0.68 0.00 0.00 178.15 178.32 1hro n VAL 79 N -3.39 1.00 -1.66 1.67 0.31 -0.11 -5.08 118.33 111.07 1hro n VAL 79 Ca -0.07 -4.64 -0.52 0.00 -0.01 0.00 0.00 64.34 59.10 1hro n VAL 79 Cb 0.99 -2.03 -0.06 0.00 -0.91 0.00 0.00 33.84 31.84 1hro n VAL 79 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1hro n PRO 80 N 1.36 1.48 -0.44 5.55 -0.02 -1.16 -0.04 135.00 141.72 1hro n PRO 80 Ca 0.26 0.54 0.00 0.00 -2.02 0.00 0.00 63.50 62.28 1hro n PRO 80 Cb 0.44 -2.25 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 1hro n PRO 80 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1hro n GLY 81 N 3.52 0.75 3.73 -1.23 0.00 -1.26 -4.79 105.19 105.92 1hro n GLY 81 Ca 0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.89 1hro n GLY 81 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1hro s THR 82 N -2.90 2.54 -2.32 2.61 -1.32 0.94 -4.71 115.64 110.47 1hro s THR 82 Ca 0.00 0.27 0.21 0.00 -1.21 0.00 0.00 61.69 60.95 1hro s THR 82 Cb 0.00 -2.83 0.44 0.00 -1.51 0.00 0.00 72.50 68.60 1hro s THR 82 CO 0.00 -0.14 1.46 2.29 -2.21 0.00 0.00 174.62 176.02 1hro n LYS 83 N -2.58 2.12 -2.21 7.08 2.85 -1.26 -4.85 118.16 119.30 1hro n LYS 83 Ca 0.13 -1.69 -0.43 0.00 -1.05 0.00 0.00 58.31 55.27 1hro n LYS 83 Cb 0.51 -1.44 -0.02 0.00 -0.65 0.00 0.00 35.03 33.42 1hro n LYS 83 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1hro s MET 84 N -1.60 3.58 0.00 -1.58 1.75 -1.26 -4.89 119.30 115.30 1hro s MET 84 Ca 0.35 1.24 0.28 0.00 -1.25 0.00 0.00 55.69 56.31 1hro s MET 84 Cb 0.20 -4.06 1.14 0.00 2.84 0.00 0.00 34.83 34.95 1hro s MET 84 CO 0.28 -1.56 1.85 0.41 -0.65 0.00 0.00 175.02 175.35 1hro n GLY 85 N 5.03 -1.37 3.65 2.11 0.00 -1.26 -4.80 105.19 108.54 1hro n GLY 85 Ca 0.19 -0.17 -0.48 0.00 0.00 0.00 0.00 46.02 45.56 1hro n GLY 85 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1hro n TYR 86 N -1.42 2.06 0.37 1.61 9.36 -1.26 -4.84 117.16 123.04 1hro n TYR 86 Ca 0.08 0.36 0.14 0.00 3.32 0.00 0.00 57.90 61.80 1hro n TYR 86 Cb 0.32 -2.49 0.54 0.00 -0.63 0.00 0.00 39.34 37.08 1hro n TYR 86 CO 0.00 0.00 0.00 -1.00 0.22 0.00 0.00 176.86 176.08 1hro h PRO 87 N 5.85 0.00 0.00 2.98 0.13 -1.96 -3.43 132.00 135.58 1hro h PRO 87 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1hro h PRO 87 Cb 1.28 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.41 1hro h PRO 87 CO 0.86 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.04 1hro n GLY 88 N 0.12 1.81 2.89 1.56 0.00 -1.26 -4.66 105.19 105.64 1hro n GLY 88 Ca 0.02 -2.15 -0.30 0.00 0.00 0.00 0.00 46.02 43.58 1hro n GLY 88 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1hro s GLN 89 N -1.72 1.18 0.36 1.61 2.00 -0.24 -4.99 119.66 117.85 1hro s GLN 89 Ca 0.00 -1.40 0.03 0.00 -2.00 0.00 0.00 55.36 51.99 1hro s GLN 89 Cb 0.00 -2.61 0.67 0.00 0.80 0.00 0.00 33.01 31.87 1hro s GLN 89 CO 0.00 -0.90 2.01 -1.00 -0.50 0.00 0.00 175.29 174.89 1hro h PRO 90 N 7.86 0.76 -6.18 1.67 0.13 -1.87 -3.40 132.00 130.97 1hro h PRO 90 Ca -0.10 -0.05 -0.56 0.00 -0.87 0.00 0.00 66.00 64.41 1hro h PRO 90 Cb 1.03 -0.17 -0.04 0.00 0.13 0.00 0.00 31.00 31.95 1hro h PRO 90 CO 0.48 0.52 0.88 0.34 -0.23 0.00 0.00 178.00 179.99 1hro s ASP 91 N -6.53 6.95 0.16 1.44 -1.08 -1.26 -4.97 116.67 111.38 1hro s ASP 91 Ca -0.10 1.74 -0.15 0.00 -0.52 0.00 0.00 52.55 53.52 1hro s ASP 91 Cb 0.17 -2.54 0.05 0.00 -1.46 0.00 0.00 42.92 39.14 1hro s ASP 91 CO 0.76 -0.74 1.82 1.55 0.52 0.00 0.00 175.17 179.08 1hro h PRO 92 N 8.13 0.56 -0.88 4.34 0.13 -2.00 -2.73 132.00 139.56 1hro h PRO 92 Ca -0.28 -0.03 0.01 0.00 -0.87 0.00 0.00 66.00 64.82 1hro h PRO 92 Cb 1.12 -0.13 -0.04 0.00 0.13 0.00 0.00 31.00 32.07 1hro h PRO 92 CO 0.95 0.37 0.58 0.37 -0.23 0.00 0.00 178.00 180.05 1hro h GLN 93 N 0.58 1.17 -0.79 0.86 5.75 -1.98 -0.59 115.11 120.11 1hro h GLN 93 Ca 0.17 -0.07 -0.01 0.00 -0.15 0.00 0.00 58.65 58.59 1hro h GLN 93 Cb -0.04 -0.26 -0.04 0.00 1.07 0.00 0.00 27.48 28.22 1hro h GLN 93 CO -0.06 0.78 0.45 0.87 -2.65 0.00 0.00 178.83 178.22 1hro h LYS 94 N 1.20 1.09 -0.11 1.69 1.57 -1.90 0.41 116.57 120.52 1hro h LYS 94 Ca 0.32 -0.11 -0.01 0.00 -1.87 0.00 0.00 60.65 58.98 1hro h LYS 94 Cb -0.13 -0.22 -0.00 0.00 0.08 0.00 0.00 32.23 31.95 1hro h LYS 94 CO -0.07 0.79 0.05 0.00 -0.57 0.00 0.00 179.45 179.64 1hro h ARG 95 N 1.09 0.16 -0.60 3.15 3.08 -1.21 -1.18 114.38 118.87 1hro h ARG 95 Ca 0.28 -0.03 -0.02 0.00 0.07 0.00 0.00 59.98 60.28 1hro h ARG 95 Cb -0.00 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 29.99 1hro h ARG 95 CO -0.05 0.26 0.29 0.00 -1.07 0.00 0.00 179.97 179.40 1hro h ALA 96 N 0.90 1.38 -0.47 0.04 0.00 -0.87 -1.16 119.26 119.08 1hro h ALA 96 Ca 0.04 -0.12 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 1hro h ALA 96 Cb 0.15 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1hro h ALA 96 CO -0.00 0.49 -0.11 -0.44 0.00 0.00 0.00 179.25 179.19 1hro h ASP 97 N 0.85 0.90 -0.28 0.00 3.32 -0.73 -2.28 116.42 118.20 1hro h ASP 97 Ca 0.21 -0.36 -0.02 0.00 0.02 0.00 0.00 57.03 56.89 1hro h ASP 97 Cb 0.09 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.38 1hro h ASP 97 CO -0.03 1.05 0.11 0.40 -1.72 0.00 0.00 179.24 179.06 1hro h ILE 98 N 0.74 1.17 -0.41 0.35 2.04 -0.88 -2.68 117.51 117.83 1hro h ILE 98 Ca 0.12 -0.52 0.04 0.00 1.00 0.00 0.00 64.86 65.50 1hro h ILE 98 Cb 0.65 1.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.70 1hro h ILE 98 CO 0.05 0.18 0.19 0.40 0.00 0.00 0.00 178.15 178.96 1hro h ILE 99 N 0.30 0.94 -0.86 -0.67 2.04 -1.19 0.20 117.51 118.27 1hro h ILE 99 Ca 0.09 -0.13 0.04 0.00 1.00 0.00 0.00 64.86 65.86 1hro h ILE 99 Cb 0.17 0.52 -0.05 0.00 -0.74 0.00 0.00 36.82 36.72 1hro h ILE 99 CO -0.01 0.07 0.55 0.00 0.00 0.00 0.00 178.15 178.76 1hro h ALA 100 N 1.24 1.15 -0.52 1.87 0.00 -1.34 0.15 119.26 121.80 1hro h ALA 100 Ca 0.18 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.99 1hro h ALA 100 Cb 0.12 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1hro h ALA 100 CO -0.15 0.36 0.03 -0.92 0.00 0.00 0.00 179.25 178.57 1hro h TYR 101 N 1.04 0.96 -0.76 0.00 3.20 -1.01 -2.67 116.97 117.74 1hro h TYR 101 Ca 0.35 -0.16 0.05 0.00 3.14 0.00 0.00 58.73 62.12 1hro h TYR 101 Cb 0.06 -0.26 -0.05 0.00 1.54 0.00 0.00 36.73 38.03 1hro h TYR 101 CO -0.02 0.89 0.50 -0.07 -1.64 0.00 0.00 178.16 177.81 1hro h LEU 102 N 0.77 0.76 -0.86 2.82 3.38 0.62 -0.07 115.31 122.72 1hro h LEU 102 Ca 0.15 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1hro h LEU 102 Cb 0.48 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1hro h LEU 102 CO 0.02 0.51 0.00 -0.62 0.09 0.00 0.00 178.44 178.44 1hro n GLU 103 N -4.47 0.14 0.11 1.13 1.02 0.37 -1.75 120.64 117.20 1hro n GLU 103 Ca 0.10 0.49 0.06 0.00 -0.02 0.00 0.00 57.16 57.80 1hro n GLU 103 Cb 0.17 -1.84 0.01 0.00 -0.02 0.00 0.00 31.44 29.75 1hro n GLU 103 CO 0.00 0.00 0.00 1.79 1.18 0.00 0.00 177.13 180.10 1hro h THR 104 N 0.00 0.33 0.00 2.62 1.35 -0.92 -3.40 112.91 112.89 1hro h THR 104 Ca 0.00 -1.56 -0.43 0.00 -0.55 0.00 0.00 66.41 63.88 1hro h THR 104 Cb 0.19 1.94 0.04 0.00 -1.73 0.00 0.00 68.15 68.59 1hro h THR 104 CO 0.00 0.19 2.12 0.18 -0.25 0.00 0.00 175.52 177.76 1hro n LEU 105 N -2.93 3.44 0.00 3.87 4.77 -0.72 -5.03 117.00 120.41 1hro n LEU 105 Ca -0.02 -2.44 0.00 0.00 -0.03 0.00 0.00 56.01 53.52 1hro n LEU 105 Cb 0.67 -0.94 0.00 0.00 -2.33 0.00 0.00 43.42 40.82 1hro n LEU 105 CO 0.40 -0.28 0.02 2.29 -1.33 0.00 0.00 177.39 178.49