#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jos h SER 8 N 0.00 0.00 -0.60 0.55 4.64 -1.86 -2.95 113.55 113.34 1jos h SER 8 Ca 0.00 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.22 1jos h SER 8 Cb 0.00 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.07 1jos h SER 8 CO 0.00 0.00 0.00 0.44 -0.87 0.00 0.00 176.83 176.40 1jos h ASP 9 N 0.00 1.04 -0.35 4.97 3.32 -1.95 0.87 116.42 124.32 1jos h ASP 9 Ca 0.00 -0.29 -0.11 0.00 0.02 0.00 0.00 57.03 56.65 1jos h ASP 9 Cb 0.42 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 1jos h ASP 9 CO 0.00 1.09 -0.21 -0.09 -1.72 0.00 0.00 179.24 178.30 1jos h ARG 10 N 0.97 0.76 -0.25 3.56 2.43 -1.95 0.53 114.38 120.43 1jos h ARG 10 Ca 0.17 -0.35 -0.07 0.00 -0.81 0.00 0.00 59.98 58.93 1jos h ARG 10 Cb 0.56 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.09 1jos h ARG 10 CO 0.03 0.97 -0.10 0.28 -1.51 0.00 0.00 179.97 179.64 1jos h VAL 11 N 0.54 1.30 -0.33 0.20 2.07 -1.54 -0.66 116.25 117.83 1jos h VAL 11 Ca 0.07 -1.16 0.01 0.00 0.82 0.00 0.00 66.70 66.44 1jos h VAL 11 Cb 0.77 1.54 -0.02 0.00 -1.52 0.00 0.00 31.29 32.05 1jos h VAL 11 CO 0.06 0.36 0.20 0.00 0.02 0.00 0.00 177.57 178.21 1jos h ALA 12 N 0.74 0.41 -0.70 1.67 0.00 -0.78 0.19 119.26 120.79 1jos h ALA 12 Ca 0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1jos h ALA 12 Cb 0.59 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1jos h ALA 12 CO 0.03 -0.15 0.42 0.37 0.00 0.00 0.00 179.25 179.92 1jos h GLN 13 N 0.41 0.95 -0.56 0.00 4.15 -0.81 -0.88 115.11 118.36 1jos h GLN 13 Ca 0.12 -0.09 -0.10 0.00 0.77 0.00 0.00 58.65 59.36 1jos h GLN 13 Cb -0.02 -0.20 -0.02 0.00 0.21 0.00 0.00 27.48 27.45 1jos h GLN 13 CO -0.04 0.67 -0.05 0.93 -1.93 0.00 0.00 178.83 178.41 1jos h GLU 14 N 0.95 1.01 -0.11 1.69 4.39 -0.61 -2.36 114.58 119.53 1jos h GLU 14 Ca 0.25 -0.34 -0.11 0.00 0.34 0.00 0.00 59.36 59.50 1jos h GLU 14 Cb -0.03 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.52 1jos h GLU 14 CO -0.05 1.02 -0.44 0.82 -1.16 0.00 0.00 179.01 179.20 1jos h ILE 15 N 0.91 1.32 -0.39 3.13 2.04 -0.33 -0.92 117.51 123.27 1jos h ILE 15 Ca 0.16 -1.59 -0.08 0.00 1.00 0.00 0.00 64.86 64.34 1jos h ILE 15 Cb 0.59 1.72 -0.01 0.00 -0.74 0.00 0.00 36.82 38.38 1jos h ILE 15 CO 0.04 0.48 -0.07 -0.61 0.00 0.00 0.00 178.15 177.98 1jos h GLN 16 N 0.22 0.74 0.26 2.37 4.15 -0.98 0.37 115.11 122.24 1jos h GLN 16 Ca 0.02 -0.27 -0.01 0.00 0.77 0.00 0.00 58.65 59.15 1jos h GLN 16 Cb 0.86 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.51 1jos h GLN 16 CO 0.07 0.87 -0.13 0.87 -1.93 0.00 0.00 178.83 178.58 1jos h LYS 17 N 0.56 -0.34 -0.03 1.69 1.57 -1.11 -2.63 116.57 116.28 1jos h LYS 17 Ca 0.10 0.02 -0.23 0.00 -1.87 0.00 0.00 60.65 58.68 1jos h LYS 17 Cb 0.58 0.08 0.01 0.00 0.08 0.00 0.00 32.23 32.97 1jos h LYS 17 CO 0.03 -0.21 -0.92 0.93 -0.57 0.00 0.00 179.45 178.72 1jos h GLU 18 N -0.37 0.53 0.00 3.15 4.39 -1.08 -3.18 114.58 118.01 1jos h GLU 18 Ca -0.04 -0.53 -0.05 0.00 0.34 0.00 0.00 59.36 59.08 1jos h GLU 18 Cb 0.28 0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 29.07 1jos h GLU 18 CO 0.06 1.16 -0.25 0.97 -1.16 0.00 0.00 179.01 179.79 1jos h ILE 19 N 0.32 0.62 0.07 3.13 2.10 -0.32 -2.77 117.51 120.66 1jos h ILE 19 Ca -0.08 -1.19 -0.00 0.00 1.08 0.00 0.00 64.86 64.67 1jos h ILE 19 Cb 1.55 1.79 0.00 0.00 -1.09 0.00 0.00 36.82 39.06 1jos h ILE 19 CO 0.17 0.25 -0.03 0.00 -1.08 0.00 0.00 178.15 177.45 1jos h ALA 20 N 1.75 -0.09 -0.53 0.18 0.00 -1.45 0.07 119.26 119.18 1jos h ALA 20 Ca -0.00 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.89 1jos h ALA 20 Cb 0.77 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.56 1jos h ALA 20 CO 0.03 -0.53 0.33 0.28 0.00 0.00 0.00 179.25 179.36 1jos h VAL 21 N -0.12 1.07 -0.38 0.00 2.07 -1.54 -1.73 116.25 115.62 1jos h VAL 21 Ca -0.01 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.24 1jos h VAL 21 Cb 0.10 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.22 1jos h VAL 21 CO 0.01 0.12 0.08 0.40 0.02 0.00 0.00 177.57 178.20 1jos h ILE 22 N 0.66 1.23 -0.19 4.57 2.04 -1.33 -2.40 117.51 122.08 1jos h ILE 22 Ca 0.21 -0.81 -0.09 0.00 1.00 0.00 0.00 64.86 65.16 1jos h ILE 22 Cb -0.00 1.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.10 1jos h ILE 22 CO -0.08 0.28 -0.30 -0.07 0.00 0.00 0.00 178.15 177.98 1jos h LEU 23 N 0.47 0.37 -0.65 1.44 3.38 -0.81 0.35 115.31 119.88 1jos h LEU 23 Ca 0.12 -0.13 -0.15 0.00 0.09 0.00 0.00 57.88 57.81 1jos h LEU 23 Cb 0.33 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1jos h LEU 23 CO 0.00 0.66 -0.63 -0.61 0.09 0.00 0.00 178.44 177.95 1jos h GLN 24 N 0.32 0.17 0.13 1.13 4.15 -1.19 -2.89 115.11 116.93 1jos h GLN 24 Ca 0.04 -0.13 -0.34 0.00 0.77 0.00 0.00 58.65 59.00 1jos h GLN 24 Cb 0.69 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 28.39 1jos h GLN 24 CO 0.05 0.75 -1.83 -0.09 -1.93 0.00 0.00 178.83 175.78 1jos h ARG 25 N 0.12 0.26 0.00 1.69 2.43 -1.17 -3.42 114.38 114.30 1jos h ARG 25 Ca -0.01 -0.45 -0.26 0.00 -0.81 0.00 0.00 59.98 58.44 1jos h ARG 25 Cb 1.14 0.17 -0.04 0.00 -0.42 0.00 0.00 29.97 30.82 1jos h ARG 25 CO 0.09 1.22 -1.47 0.93 -1.51 0.00 0.00 179.97 179.23 1jos h GLU 26 N -0.06 0.00 -5.60 0.20 4.39 -0.40 -3.44 114.58 109.67 1jos h GLU 26 Ca -0.39 -0.00 -0.63 0.00 0.34 0.00 0.00 59.36 58.68 1jos h GLU 26 Cb 1.95 0.00 -0.13 0.00 -0.10 0.00 0.00 28.75 30.47 1jos h GLU 26 CO 0.07 0.66 0.23 0.08 -1.16 0.00 0.00 179.01 178.90 1jos s VAL 27 N -2.64 4.78 -0.36 3.13 1.01 -1.09 -4.98 120.40 120.26 1jos s VAL 27 Ca -0.03 0.48 0.02 0.00 0.00 0.00 0.00 61.98 62.46 1jos s VAL 27 Cb 0.09 -4.19 0.11 0.00 0.00 0.00 0.00 36.38 32.38 1jos s VAL 27 CO 0.82 -0.51 0.11 -0.54 0.00 0.00 0.00 175.10 174.98 1jos s LYS 28 N 2.95 1.27 -0.15 2.72 -0.14 -1.26 -4.84 119.74 120.29 1jos s LYS 28 Ca 0.27 -1.72 -0.04 0.00 -1.36 0.00 0.00 55.97 53.12 1jos s LYS 28 Cb -0.14 -2.75 0.05 0.00 -1.68 0.00 0.00 37.83 33.32 1jos s LYS 28 CO 0.18 -0.99 0.08 0.34 -0.76 0.00 0.00 175.35 174.20 1jos s ASP 29 N 0.95 2.12 0.59 2.83 -1.08 -1.26 -5.03 116.67 115.79 1jos s ASP 29 Ca 0.12 -0.48 0.33 0.00 -0.52 0.00 0.00 52.55 52.00 1jos s ASP 29 Cb -0.20 -0.22 1.88 0.00 -1.46 0.00 0.00 42.92 42.92 1jos s ASP 29 CO -0.12 -0.33 2.23 1.55 0.52 0.00 0.00 175.17 179.03 1jos h PRO 30 N 8.42 0.00 0.00 4.34 0.13 -1.96 0.10 132.00 143.03 1jos h PRO 30 Ca -0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.99 1jos h PRO 30 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1jos h PRO 30 CO 0.26 0.03 0.00 0.54 -0.23 0.00 0.00 178.00 178.60 1jos n ARG 31 N -3.56 0.24 -0.00 0.86 1.74 -1.26 -3.90 116.66 110.78 1jos n ARG 31 Ca -0.03 0.28 0.01 0.00 -0.77 0.00 0.00 57.85 57.34 1jos n ARG 31 Cb 0.13 -1.83 -0.01 0.00 -1.02 0.00 0.00 32.46 29.73 1jos n ARG 31 CO 0.00 0.00 0.00 0.44 -1.52 0.00 0.00 177.63 176.55 1jos n ILE 32 N -2.26 0.01 -4.55 0.55 -5.35 -0.81 -4.65 119.36 102.31 1jos n ILE 32 Ca 0.05 -0.04 0.00 0.00 -0.27 0.00 0.00 62.75 62.49 1jos n ILE 32 Cb 0.37 0.25 0.00 0.00 -1.74 0.00 0.00 39.64 38.53 1jos n ILE 32 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1jos n GLY 33 N 2.49 -0.04 3.72 3.28 0.00 0.29 -1.52 105.19 113.41 1jos n GLY 33 Ca -0.01 -1.00 -0.43 0.00 0.00 0.00 0.00 46.02 44.59 1jos n GLY 33 CO 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 173.32 173.19 1jos n MET 34 N 0.00 2.53 -3.51 1.61 0.00 -1.26 -4.61 117.12 111.88 1jos n MET 34 Ca 0.00 0.90 -0.39 0.00 -0.00 0.00 0.00 57.70 58.22 1jos n MET 34 Cb 0.00 -2.66 -0.10 0.00 0.00 0.00 0.00 33.22 30.46 1jos n MET 34 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 175.97 176.05 1jos s VAL 35 N 0.05 5.26 -0.02 1.12 1.01 -1.26 -1.59 120.40 124.98 1jos s VAL 35 Ca 0.66 0.29 -0.01 0.00 0.00 0.00 0.00 61.98 62.92 1jos s VAL 35 Cb -0.54 -3.60 -0.04 0.00 0.00 0.00 0.00 36.38 32.20 1jos s VAL 35 CO 0.48 0.20 0.07 -0.89 0.00 0.00 0.00 175.10 174.96 1jos s THR 36 N 1.87 4.68 -0.29 3.92 2.01 0.35 -4.47 115.64 123.72 1jos s THR 36 Ca 0.10 -0.38 -0.10 0.00 0.31 0.00 0.00 61.69 61.61 1jos s THR 36 Cb -0.16 -3.12 -0.03 0.00 0.01 0.00 0.00 72.50 69.20 1jos s THR 36 CO 0.11 0.38 0.16 -0.69 -0.69 0.00 0.00 174.62 173.89 1jos s VAL 37 N -1.15 4.87 -0.12 3.82 1.01 -1.26 -1.13 120.40 126.44 1jos s VAL 37 Ca 0.21 -0.11 0.16 0.00 0.00 0.00 0.00 61.98 62.25 1jos s VAL 37 Cb -0.12 -3.37 -0.14 0.00 0.00 0.00 0.00 36.38 32.75 1jos s VAL 37 CO 0.12 0.20 0.83 0.77 0.00 0.00 0.00 175.10 177.02 1jos h SER 38 N 8.35 0.00 -5.08 3.32 4.64 -1.19 -3.49 113.55 120.10 1jos h SER 38 Ca -0.35 0.00 0.27 0.00 -0.47 0.00 0.00 61.79 61.24 1jos h SER 38 Cb 1.17 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.12 1jos h SER 38 CO 0.58 0.61 0.76 -0.62 -0.87 0.00 0.00 176.83 177.29 1jos s ASP 39 N -5.82 -0.12 -0.05 4.97 2.15 -1.21 -5.02 116.67 111.57 1jos s ASP 39 Ca -0.03 -0.10 -0.02 0.00 0.43 0.00 0.00 52.55 52.82 1jos s ASP 39 Cb 0.09 0.21 0.03 0.00 -0.30 0.00 0.00 42.92 42.94 1jos s ASP 39 CO 0.81 -0.36 0.11 -0.69 -0.17 0.00 0.00 175.17 174.87 1jos s VAL 40 N -2.57 -0.04 -0.00 1.11 1.01 -1.26 -1.39 120.40 117.27 1jos s VAL 40 Ca 0.11 0.14 0.08 0.00 0.00 0.00 0.00 61.98 62.31 1jos s VAL 40 Cb 0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 36.38 36.19 1jos s VAL 40 CO -0.04 0.06 -0.26 -1.61 0.00 0.00 0.00 175.10 173.25 1jos s GLU 41 N 0.83 2.03 -0.01 2.72 2.02 -0.74 -4.84 118.70 120.72 1jos s GLU 41 Ca -0.06 -0.97 0.03 0.00 0.02 0.00 0.00 54.97 53.98 1jos s GLU 41 Cb -0.09 -2.03 -0.01 0.00 0.10 0.00 0.00 34.13 32.10 1jos s GLU 41 CO -0.04 0.55 -0.12 0.08 0.02 0.00 0.00 175.26 175.76 1jos s VAL 42 N -0.67 0.92 0.73 2.63 1.01 -1.26 -0.76 120.40 123.00 1jos s VAL 42 Ca 0.11 -0.49 -0.13 0.00 0.00 0.00 0.00 61.98 61.47 1jos s VAL 42 Cb -0.10 -0.78 0.04 0.00 0.00 0.00 0.00 36.38 35.54 1jos s VAL 42 CO -0.00 0.27 1.12 -0.94 0.00 0.00 0.00 175.10 175.55 1jos s SER 43 N -0.18 4.53 0.39 3.32 1.04 -0.54 -4.87 113.70 117.39 1jos s SER 43 Ca 0.03 2.03 0.12 0.00 0.48 0.00 0.00 55.95 58.60 1jos s SER 43 Cb -0.06 -2.55 0.92 0.00 0.10 0.00 0.00 66.02 64.44 1jos s SER 43 CO -0.00 -2.02 1.91 0.77 0.98 0.00 0.00 173.24 174.87 1jos h SER 44 N -0.58 0.52 -0.11 7.02 4.64 -1.99 0.06 113.55 123.13 1jos h SER 44 Ca -0.46 0.03 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1jos h SER 44 Cb 1.25 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1jos h SER 44 CO 0.51 0.28 0.00 -0.90 -0.87 0.00 0.00 176.83 175.85 1jos n ASP 45 N -4.51 0.74 -1.16 4.97 5.68 -1.26 -4.74 116.55 116.27 1jos n ASP 45 Ca 0.15 -2.02 -0.12 0.00 -0.50 0.00 0.00 54.79 52.30 1jos n ASP 45 Cb 0.46 -0.13 -0.05 0.00 -1.14 0.00 0.00 41.12 40.25 1jos n ASP 45 CO 0.00 0.00 0.00 0.18 -1.33 0.00 0.00 177.20 176.05 1jos n LEU 46 N -0.14 -0.74 0.03 -2.12 4.77 0.01 -4.82 117.00 113.99 1jos n LEU 46 Ca 0.04 0.29 -0.01 0.00 -0.03 0.00 0.00 56.01 56.30 1jos n LEU 46 Cb 0.13 -2.10 -0.09 0.00 -2.33 0.00 0.00 43.42 39.04 1jos n LEU 46 CO 0.03 -0.75 -0.30 -1.28 -1.33 0.00 0.00 177.39 173.76 1jos h SER 47 N 0.00 0.00 -4.33 -1.43 0.87 -1.90 -3.38 113.55 103.37 1jos h SER 47 Ca -0.24 0.00 -0.41 0.00 -1.23 0.00 0.00 61.79 59.91 1jos h SER 47 Cb 0.90 0.00 -0.25 0.00 -0.44 0.00 0.00 62.40 62.61 1jos h SER 47 CO 0.36 0.64 -0.78 -0.31 -0.53 0.00 0.00 176.83 176.20 1jos s TYR 48 N -2.88 1.06 0.00 2.24 2.02 -1.26 -1.06 117.35 117.48 1jos s TYR 48 Ca -0.03 -0.34 0.03 0.00 -0.37 0.00 0.00 57.07 56.36 1jos s TYR 48 Cb 0.09 -0.64 -0.01 0.00 -0.40 0.00 0.00 41.96 41.00 1jos s TYR 48 CO 0.81 0.01 -0.08 0.00 -1.57 0.00 0.00 175.55 174.72 1jos s ALA 49 N -0.81 0.67 -0.19 3.71 0.00 0.18 -1.47 121.76 123.85 1jos s ALA 49 Ca 0.00 -0.43 -0.04 0.00 0.00 0.00 0.00 51.96 51.49 1jos s ALA 49 Cb -0.07 -0.14 -0.02 0.00 0.00 0.00 0.00 23.12 22.89 1jos s ALA 49 CO 0.01 0.14 -0.03 0.15 0.00 0.00 0.00 175.76 176.03 1jos s LYS 50 N -0.45 3.57 -0.34 0.00 1.02 0.06 -1.50 119.74 122.10 1jos s LYS 50 Ca 0.01 -0.55 -0.06 0.00 0.02 0.00 0.00 55.97 55.39 1jos s LYS 50 Cb -0.04 -2.99 0.04 0.00 -0.52 0.00 0.00 37.83 34.32 1jos s LYS 50 CO -0.00 0.05 0.11 0.42 -0.92 0.00 0.00 175.35 175.01 1jos s ILE 51 N 0.87 3.78 -0.14 2.17 -1.09 0.78 -1.79 121.20 125.77 1jos s ILE 51 Ca -0.00 -1.16 -0.23 0.00 -2.23 0.00 0.00 60.65 57.02 1jos s ILE 51 Cb -0.14 -3.16 -0.03 0.00 -1.58 0.00 0.00 42.46 37.55 1jos s ILE 51 CO 0.02 -0.20 0.72 -0.36 -1.23 0.00 0.00 174.94 173.89 1jos s PHE 52 N 1.40 3.47 0.13 3.97 0.08 -0.48 -0.78 117.98 125.76 1jos s PHE 52 Ca -0.01 1.15 0.04 0.00 0.12 0.00 0.00 56.93 58.23 1jos s PHE 52 Cb -0.20 -2.87 -0.04 0.00 -0.57 0.00 0.00 43.02 39.35 1jos s PHE 52 CO 0.03 -0.09 -0.11 0.14 -0.10 0.00 0.00 175.22 175.09 1jos s VAL 53 N 1.55 1.12 0.09 -0.44 -7.23 -0.29 -0.59 120.40 114.62 1jos s VAL 53 Ca 0.35 -1.87 0.05 0.00 -1.81 0.00 0.00 61.98 58.70 1jos s VAL 53 Cb -0.17 -1.64 -0.03 0.00 0.56 0.00 0.00 36.38 35.10 1jos s VAL 53 CO 0.14 -0.63 -0.13 0.42 -0.31 0.00 0.00 175.10 174.59 1jos s THR 54 N -2.85 1.11 -0.00 5.32 -4.23 -0.28 -1.08 115.64 113.63 1jos s THR 54 Ca 0.12 -1.52 0.02 0.00 -1.18 0.00 0.00 61.69 59.13 1jos s THR 54 Cb -0.00 -1.28 -0.03 0.00 1.34 0.00 0.00 72.50 72.53 1jos s THR 54 CO 0.01 -0.38 -0.04 -0.36 -0.54 0.00 0.00 174.62 173.31 1jos s PHE 55 N -1.86 2.98 0.22 3.99 0.08 -1.26 -0.49 117.98 121.63 1jos s PHE 55 Ca 0.03 0.02 -0.08 0.00 0.12 0.00 0.00 56.93 57.02 1jos s PHE 55 Cb -0.06 -1.64 0.27 0.00 -0.57 0.00 0.00 43.02 41.02 1jos s PHE 55 CO 0.02 0.41 1.81 1.25 -0.10 0.00 0.00 175.22 178.61 1jos h LEU 56 N 4.50 0.59 -8.54 -0.37 5.85 -0.55 -3.35 115.31 113.44 1jos h LEU 56 Ca -0.49 0.03 -0.69 0.00 0.84 0.00 0.00 57.88 57.57 1jos h LEU 56 Cb 1.17 -0.08 -0.22 0.00 0.37 0.00 0.00 40.66 41.90 1jos h LEU 56 CO 0.55 0.37 -0.50 -0.36 -0.34 0.00 0.00 178.44 178.16 1jos s PHE 57 N -6.08 3.22 -0.13 1.25 0.08 -0.58 -4.94 117.98 110.80 1jos s PHE 57 Ca -0.13 -0.59 0.15 0.00 0.12 0.00 0.00 56.93 56.48 1jos s PHE 57 Cb 0.17 -2.46 0.35 0.00 -0.57 0.00 0.00 43.02 40.51 1jos s PHE 57 CO 0.77 -0.51 1.17 -0.40 -0.10 0.00 0.00 175.22 176.15 1jos n ASP 58 N 5.05 1.61 -0.00 1.36 5.68 -1.26 -4.66 116.55 124.34 1jos n ASP 58 Ca -0.12 -3.20 0.04 0.00 -0.50 0.00 0.00 54.79 51.01 1jos n ASP 58 Cb 0.48 -0.43 -0.12 0.00 -1.14 0.00 0.00 41.12 39.90 1jos n ASP 58 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1jos n HIS 59 N -0.84 0.38 -3.48 2.11 1.44 -1.26 -4.80 115.22 108.77 1jos n HIS 59 Ca 0.14 0.12 -0.43 0.00 -2.01 0.00 0.00 57.72 55.55 1jos n HIS 59 Cb 0.75 -0.82 -0.10 0.00 0.12 0.00 0.00 29.99 29.94 1jos n HIS 59 CO 0.00 0.00 0.00 0.34 -2.81 0.00 0.00 176.34 173.87 1jos s ASP 60 N -5.15 6.04 0.37 4.39 -1.08 -1.26 -4.97 116.67 115.01 1jos s ASP 60 Ca -0.06 -0.96 0.07 0.00 -0.52 0.00 0.00 52.55 51.09 1jos s ASP 60 Cb 0.10 -2.13 0.73 0.00 -1.46 0.00 0.00 42.92 40.16 1jos s ASP 60 CO 0.85 -0.45 1.92 -0.08 0.52 0.00 0.00 175.17 177.93 1jos h GLU 61 N 8.60 0.38 -0.00 4.34 4.22 -1.99 -1.39 114.58 128.75 1jos h GLU 61 Ca -0.27 -0.08 -0.15 0.00 0.08 0.00 0.00 59.36 58.95 1jos h GLU 61 Cb 1.12 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.29 1jos h GLU 61 CO 0.73 0.44 -0.71 0.52 -2.18 0.00 0.00 179.01 177.80 1jos h MET 62 N 0.37 0.02 -0.29 1.92 2.86 -2.00 -2.24 114.93 115.57 1jos h MET 62 Ca 0.08 -0.02 -0.17 0.00 -2.06 0.00 0.00 59.70 57.53 1jos h MET 62 Cb 0.30 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.96 1jos h MET 62 CO 0.01 0.72 -0.47 0.00 1.06 0.00 0.00 176.91 178.24 1jos h ALA 63 N 1.27 0.45 -0.41 6.32 0.00 -1.77 -1.66 119.26 123.46 1jos h ALA 63 Ca -0.01 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.42 1jos h ALA 63 Cb 1.26 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 1jos h ALA 63 CO 0.09 0.61 0.26 0.82 0.00 0.00 0.00 179.25 181.04 1jos h ILE 64 N 0.61 1.12 -0.45 0.00 2.04 -1.21 0.73 117.51 120.35 1jos h ILE 64 Ca 0.02 -0.26 0.02 0.00 1.00 0.00 0.00 64.86 65.64 1jos h ILE 64 Cb 1.07 0.55 -0.03 0.00 -0.74 0.00 0.00 36.82 37.68 1jos h ILE 64 CO 0.11 0.12 0.27 -0.08 0.00 0.00 0.00 178.15 178.57 1jos h GLU 65 N 0.55 0.54 -0.84 2.37 4.57 -1.19 0.29 114.58 120.87 1jos h GLU 65 Ca 0.15 -0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.28 1jos h GLU 65 Cb -0.03 -0.12 -0.04 0.00 -0.16 0.00 0.00 28.75 28.40 1jos h GLU 65 CO -0.03 0.36 0.45 0.37 -1.18 0.00 0.00 179.01 178.97 1jos h GLN 66 N 0.55 1.18 -0.42 1.92 4.15 -0.98 0.47 115.11 121.98 1jos h GLN 66 Ca 0.18 -0.14 -0.05 0.00 0.77 0.00 0.00 58.65 59.41 1jos h GLN 66 Cb -0.00 -0.23 -0.02 0.00 0.21 0.00 0.00 27.48 27.44 1jos h GLN 66 CO -0.07 0.87 0.08 0.78 -1.93 0.00 0.00 178.83 178.56 1jos h GLY 67 N 1.20 0.74 1.69 2.39 0.00 -0.15 -0.12 103.07 108.82 1jos h GLY 67 Ca 0.29 -0.48 -0.05 0.00 0.00 0.00 0.00 47.33 47.09 1jos h GLY 67 CO -0.05 0.45 -0.07 -0.33 0.00 0.00 0.00 176.54 176.54 1jos h MET 68 N 0.55 0.38 -0.25 4.80 2.86 -0.16 -1.16 114.93 121.95 1jos h MET 68 Ca 0.13 -0.09 -0.14 0.00 -2.06 0.00 0.00 59.70 57.54 1jos h MET 68 Cb 0.35 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 1jos h MET 68 CO 0.01 0.47 -0.41 0.87 1.06 0.00 0.00 176.91 178.90 1jos h LYS 69 N 0.36 0.60 -0.53 1.72 1.57 -0.60 -1.98 116.57 117.71 1jos h LYS 69 Ca 0.08 -0.31 -0.09 0.00 -1.87 0.00 0.00 60.65 58.45 1jos h LYS 69 Cb 0.36 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.66 1jos h LYS 69 CO 0.02 0.90 -0.04 0.78 -0.57 0.00 0.00 179.45 180.54 1jos h GLY 70 N 1.03 1.01 1.03 3.86 0.00 -0.38 0.02 103.07 109.64 1jos h GLY 70 Ca 0.04 -0.74 -0.07 0.00 0.00 0.00 0.00 47.33 46.56 1jos h GLY 70 CO 0.08 0.68 0.09 1.41 0.00 0.00 0.00 176.54 178.80 1jos h LEU 71 N 0.85 0.92 -0.42 3.11 3.38 -1.11 -0.82 115.31 121.22 1jos h LEU 71 Ca 0.15 -0.26 -0.14 0.00 0.09 0.00 0.00 57.88 57.72 1jos h LEU 71 Cb 0.56 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 1jos h LEU 71 CO 0.03 0.95 -0.29 1.05 0.09 0.00 0.00 178.44 180.28 1jos h GLU 72 N 0.85 0.93 -0.67 1.13 4.11 -1.12 -2.28 114.58 117.53 1jos h GLU 72 Ca 0.17 -0.44 -0.01 0.00 0.07 0.00 0.00 59.36 59.15 1jos h GLU 72 Cb 0.43 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.64 1jos h GLU 72 CO 0.01 1.10 0.38 -0.22 0.07 0.00 0.00 179.01 180.35 1jos h LYS 73 N 0.76 0.92 -0.02 1.06 3.64 -0.86 -2.43 116.57 119.63 1jos h LYS 73 Ca 0.08 -0.09 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1jos h LYS 73 Cb 0.87 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 32.50 1jos h LYS 73 CO 0.08 0.67 0.00 0.00 -2.27 0.00 0.00 179.45 177.93 1jos n ALA 74 N -2.44 2.62 -0.12 5.00 0.00 -0.33 -4.47 120.51 120.77 1jos n ALA 74 Ca 0.07 -0.23 -0.09 0.00 0.00 0.00 0.00 53.44 53.19 1jos n ALA 74 Cb 0.09 -1.33 -0.01 0.00 0.00 0.00 0.00 19.45 18.21 1jos n ALA 74 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1jos h SER 75 N 0.55 0.47 -0.33 0.00 0.02 -0.89 -0.92 113.55 112.45 1jos h SER 75 Ca 0.00 -0.08 0.05 0.00 -0.84 0.00 0.00 61.79 60.92 1jos h SER 75 Cb 0.12 -0.12 -0.05 0.00 0.14 0.00 0.00 62.40 62.49 1jos h SER 75 CO 0.00 0.42 0.05 -0.65 -1.14 0.00 0.00 176.83 175.51 1jos h PRO 76 N 0.49 0.15 -0.55 3.45 0.11 -1.81 0.20 132.00 134.04 1jos h PRO 76 Ca 0.13 -0.01 -0.00 0.00 0.11 0.00 0.00 66.00 66.23 1jos h PRO 76 Cb 0.05 -0.03 -0.03 0.00 0.11 0.00 0.00 31.00 31.10 1jos h PRO 76 CO -0.02 0.10 0.33 -0.92 -0.21 0.00 0.00 178.00 177.28 1jos h TYR 77 N 0.16 0.72 -0.65 0.65 3.20 -1.82 -1.23 116.97 118.00 1jos h TYR 77 Ca 0.16 -0.00 -0.02 0.00 3.14 0.00 0.00 58.73 62.00 1jos h TYR 77 Cb 0.19 -0.24 -0.03 0.00 1.54 0.00 0.00 36.73 38.19 1jos h TYR 77 CO -0.20 0.50 0.31 0.82 -1.64 0.00 0.00 178.16 177.95 1jos h ILE 78 N 0.74 1.21 -0.58 1.81 2.04 -0.57 -1.71 117.51 120.45 1jos h ILE 78 Ca 0.20 -0.61 -0.09 0.00 1.00 0.00 0.00 64.86 65.36 1jos h ILE 78 Cb -0.02 0.38 -0.02 0.00 -0.74 0.00 0.00 36.82 36.42 1jos h ILE 78 CO -0.04 0.25 0.01 0.03 0.00 0.00 0.00 178.15 178.41 1jos h ARG 79 N 0.92 1.01 -0.62 2.37 3.08 -0.45 -0.84 114.38 119.85 1jos h ARG 79 Ca 0.23 -0.30 -0.04 0.00 0.07 0.00 0.00 59.98 59.93 1jos h ARG 79 Cb 0.11 -0.10 -0.03 0.00 0.08 0.00 0.00 29.97 30.03 1jos h ARG 79 CO -0.03 0.98 0.22 0.66 -1.07 0.00 0.00 179.97 180.74 1jos h SER 80 N 0.93 0.85 -0.25 7.04 4.64 -0.73 0.36 113.55 126.39 1jos h SER 80 Ca 0.17 -0.13 -0.16 0.00 -0.47 0.00 0.00 61.79 61.21 1jos h SER 80 Cb 0.52 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 62.39 1jos h SER 80 CO 0.03 0.78 -0.46 -0.07 -0.87 0.00 0.00 176.83 176.23 1jos h LEU 81 N 0.90 0.84 -0.32 5.97 3.38 -0.99 -1.93 115.31 123.17 1jos h LEU 81 Ca 0.21 -0.54 0.02 0.00 0.09 0.00 0.00 57.88 57.66 1jos h LEU 81 Cb 0.21 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.70 1jos h LEU 81 CO -0.01 1.22 0.17 -0.07 0.09 0.00 0.00 178.44 179.83 1jos h LEU 82 N 0.50 0.25 -0.54 1.67 3.38 -0.79 0.88 115.31 120.66 1jos h LEU 82 Ca 0.01 0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.08 1jos h LEU 82 Cb 1.07 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 41.71 1jos h LEU 82 CO 0.10 0.19 0.17 1.23 0.09 0.00 0.00 178.44 180.22 1jos h GLY 83 N 0.34 0.72 0.97 0.83 0.00 -0.82 0.40 103.07 105.51 1jos h GLY 83 Ca 0.13 -0.08 -0.06 0.00 0.00 0.00 0.00 47.33 47.33 1jos h GLY 83 CO -0.08 -0.03 0.07 1.70 0.00 0.00 0.00 176.54 178.19 1jos h LYS 84 N 0.33 0.76 -0.47 4.80 3.64 -0.90 0.18 116.57 124.92 1jos h LYS 84 Ca 0.27 -0.21 -0.13 0.00 -1.27 0.00 0.00 60.65 59.31 1jos h LYS 84 Cb 0.34 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.05 1jos h LYS 84 CO -0.30 0.78 -0.22 0.00 -2.27 0.00 0.00 179.45 177.44 1jos h ALA 85 N 0.95 0.72 0.00 5.00 0.00 -0.12 -3.29 119.26 122.52 1jos h ALA 85 Ca 0.14 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1jos h ALA 85 Cb 0.39 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1jos h ALA 85 CO 0.01 0.67 -1.30 -1.33 0.00 0.00 0.00 179.25 177.30 1jos n MET 86 N -4.11 0.39 -3.81 0.00 2.81 0.13 -4.99 117.12 107.54 1jos n MET 86 Ca 0.00 -0.05 -0.26 0.00 -1.81 0.00 0.00 57.70 55.58 1jos n MET 86 Cb 0.46 -1.58 0.03 0.00 -0.71 0.00 0.00 33.22 31.42 1jos n MET 86 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1jos n ARG 87 N -2.06 -5.44 -3.18 0.03 1.74 0.64 -4.97 116.66 103.42 1jos n ARG 87 Ca 0.00 0.62 -0.33 0.00 -0.77 0.00 0.00 57.85 57.37 1jos n ARG 87 Cb 0.47 -5.39 -0.06 0.00 -1.02 0.00 0.00 32.46 26.46 1jos n ARG 87 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1jos s LEU 88 N -7.05 4.16 0.02 0.55 1.43 -1.24 -4.99 118.68 111.56 1jos s LEU 88 Ca 0.40 1.25 -0.18 0.00 -1.03 0.00 0.00 54.13 54.57 1jos s LEU 88 Cb -0.20 -3.87 -0.27 0.00 0.03 0.00 0.00 46.19 41.88 1jos s LEU 88 CO 0.82 -0.12 1.07 -0.09 0.23 0.00 0.00 176.35 178.26 1jos h ARG 89 N 2.63 0.51 -4.88 1.70 1.12 -1.94 -3.42 114.38 110.09 1jos h ARG 89 Ca -0.48 -0.64 -0.67 0.00 -1.11 0.00 0.00 59.98 57.09 1jos h ARG 89 Cb 1.18 0.20 -0.37 0.00 -0.01 0.00 0.00 29.97 30.98 1jos h ARG 89 CO 0.66 1.26 -0.81 -1.50 -3.11 0.00 0.00 179.97 176.47 1jos s ILE 90 N -2.99 2.11 -0.17 1.20 1.10 -1.26 -5.10 121.20 116.10 1jos s ILE 90 Ca -0.11 -1.48 -0.24 0.00 -0.51 0.00 0.00 60.65 58.31 1jos s ILE 90 Cb 0.04 -2.17 -0.02 0.00 0.15 0.00 0.00 42.46 40.47 1jos s ILE 90 CO 0.88 0.08 0.79 -0.69 -2.11 0.00 0.00 174.94 173.88 1jos s VAL 91 N 1.15 4.92 0.78 4.00 1.01 -1.26 -5.03 120.40 125.96 1jos s VAL 91 Ca -0.06 1.54 -0.15 0.00 0.00 0.00 0.00 61.98 63.31 1jos s VAL 91 Cb -0.19 -4.10 0.03 0.00 0.00 0.00 0.00 36.38 32.13 1jos s VAL 91 CO -0.07 0.05 0.93 -2.65 0.00 0.00 0.00 175.10 173.37 1jos n PRO 92 N 5.12 0.28 -1.99 2.72 -0.02 -1.26 -4.96 135.00 134.89 1jos n PRO 92 Ca 0.03 0.16 -0.34 0.00 -2.02 0.00 0.00 63.50 61.32 1jos n PRO 92 Cb 0.49 -2.20 0.03 0.00 -0.02 0.00 0.00 33.50 31.79 1jos n PRO 92 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 1jos s GLU 93 N -3.56 3.03 0.01 -0.52 0.41 -0.22 -4.81 118.70 113.05 1jos s GLU 93 Ca 0.70 1.55 0.06 0.00 -0.41 0.00 0.00 54.97 56.88 1jos s GLU 93 Cb -0.31 -1.97 -0.02 0.00 -1.78 0.00 0.00 34.13 30.05 1jos s GLU 93 CO 0.53 -1.10 -0.19 0.96 -0.49 0.00 0.00 175.26 174.98 1jos s ILE 94 N -1.99 1.47 0.02 -1.63 -4.36 -1.26 -0.64 121.20 112.81 1jos s ILE 94 Ca 0.71 -0.94 0.05 0.00 -0.26 0.00 0.00 60.65 60.21 1jos s ILE 94 Cb -0.23 -1.25 -0.02 0.00 1.25 0.00 0.00 42.46 42.20 1jos s ILE 94 CO 0.34 0.29 -0.16 0.00 0.24 0.00 0.00 174.94 175.65 1jos s ARG 95 N -0.75 1.16 -0.11 0.37 1.70 -0.56 -4.98 118.95 115.78 1jos s ARG 95 Ca 0.07 -0.73 -0.03 0.00 -0.47 0.00 0.00 55.73 54.57 1jos s ARG 95 Cb -0.08 -1.18 -0.03 0.00 -0.57 0.00 0.00 34.95 33.09 1jos s ARG 95 CO 0.00 0.31 0.00 -0.06 -1.08 0.00 0.00 175.30 174.47 1jos s PHE 96 N -0.66 3.14 -0.08 5.89 0.40 -1.26 -0.16 117.98 125.25 1jos s PHE 96 Ca 0.05 0.08 0.01 0.00 -0.60 0.00 0.00 56.93 56.47 1jos s PHE 96 Cb -0.07 -1.86 0.02 0.00 0.51 0.00 0.00 43.02 41.62 1jos s PHE 96 CO 0.01 0.33 -0.10 0.42 0.70 0.00 0.00 175.22 176.58 1jos s ILE 97 N -0.49 1.05 -0.15 0.64 1.01 0.04 -4.93 121.20 118.37 1jos s ILE 97 Ca 0.09 -0.38 -0.29 0.00 0.00 0.00 0.00 60.65 60.06 1jos s ILE 97 Cb -0.12 -1.01 -0.02 0.00 0.01 0.00 0.00 42.46 41.32 1jos s ILE 97 CO 0.02 0.35 1.27 -0.47 0.00 0.00 0.00 174.94 176.11 1jos s TYR 98 N 1.10 2.85 -0.62 3.97 6.14 -1.26 -1.13 117.35 128.39 1jos s TYR 98 Ca -0.07 1.00 -0.28 0.00 0.64 0.00 0.00 57.07 58.37 1jos s TYR 98 Cb -0.14 -3.51 0.03 0.00 0.42 0.00 0.00 41.96 38.75 1jos s TYR 98 CO -0.01 -1.73 1.25 0.34 0.64 0.00 0.00 175.55 176.04 1jos s ASP 99 N 1.97 6.31 -0.19 4.32 -1.08 -0.24 -4.89 116.67 122.87 1jos s ASP 99 Ca 0.55 -0.02 0.07 0.00 -0.52 0.00 0.00 52.55 52.63 1jos s ASP 99 Cb -0.22 -2.55 0.49 0.00 -1.46 0.00 0.00 42.92 39.17 1jos s ASP 99 CO 0.15 -1.62 1.39 0.00 0.52 0.00 0.00 175.17 175.61 1jos n GLN 100 N 8.74 2.93 -1.52 4.34 6.02 -1.26 -4.83 117.38 131.80 1jos n GLN 100 Ca 0.08 -1.97 -0.36 0.00 -0.01 0.00 0.00 57.00 54.74 1jos n GLN 100 Cb 0.49 -1.91 0.09 0.00 1.02 0.00 0.00 30.24 29.93 1jos n GLN 100 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 1jos n SER 101 N 0.09 1.69 -4.73 1.08 7.64 -1.26 -4.91 113.62 113.22 1jos n SER 101 Ca 0.24 0.75 -0.42 0.00 1.01 0.00 0.00 58.87 60.45 1jos n SER 101 Cb 0.98 -1.54 -0.03 0.00 -1.01 0.00 0.00 64.21 62.62 1jos n SER 101 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1jos s LEU 102 N -4.71 4.39 -0.04 -3.43 0.20 -1.26 -5.02 118.68 108.81 1jos s LEU 102 Ca 0.80 2.46 0.03 0.00 0.69 0.00 0.00 54.13 58.11 1jos s LEU 102 Cb -0.35 -3.60 0.01 0.00 -0.43 0.00 0.00 46.19 41.81 1jos s LEU 102 CO 0.44 -0.65 -0.12 -0.69 -0.29 0.00 0.00 176.35 175.05 1jos s VAL 103 N 0.56 1.02 -0.02 1.68 1.01 -1.26 -5.07 120.40 118.32 1jos s VAL 103 Ca 0.62 -0.46 -0.02 0.00 0.00 0.00 0.00 61.98 62.12 1jos s VAL 103 Cb -0.39 -0.91 -0.01 0.00 0.00 0.00 0.00 36.38 35.08 1jos s VAL 103 CO 0.36 0.31 -0.03 -0.62 0.00 0.00 0.00 175.10 175.12 1jos n GLU 104 N 3.44 0.05 0.00 2.72 -0.58 -1.26 -4.97 120.64 120.04 1jos n GLU 104 Ca -0.20 0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.56 1jos n GLU 104 Cb 0.53 -0.59 0.00 0.00 -0.57 0.00 0.00 31.44 30.81 1jos n GLU 104 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1jos n GLY 105 N 1.50 2.32 0.00 0.62 0.00 -1.26 -5.35 105.19 103.02 1jos n GLY 105 Ca -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.86 1jos n GLY 105 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47