#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1upg s LEU 3 N 0.00 4.32 -0.23 -4.62 0.20 -1.26 -0.54 118.68 116.54 1upg s LEU 3 Ca 0.00 0.40 -0.17 0.00 0.69 0.00 0.00 54.13 55.05 1upg s LEU 3 Cb 0.00 -2.07 -0.14 0.00 -0.43 0.00 0.00 46.19 43.55 1upg s LEU 3 CO 0.00 0.36 -0.08 1.21 -0.29 0.00 0.00 176.35 177.54 1upg n GLU 4 N 2.35 0.56 -3.75 1.98 4.07 0.12 -4.49 120.64 121.48 1upg n GLU 4 Ca -0.19 0.43 -0.15 0.00 -0.06 0.00 0.00 57.16 57.18 1upg n GLU 4 Cb 0.54 -1.62 -0.16 0.00 -0.06 0.00 0.00 31.44 30.14 1upg n GLU 4 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 1upg s ASP 5 N -6.94 0.14 0.46 4.31 3.68 -0.89 -4.99 116.67 112.45 1upg s ASP 5 Ca -0.31 0.11 0.00 0.00 2.13 0.00 0.00 52.55 54.48 1upg s ASP 5 Cb 0.09 -0.00 -0.00 0.00 -1.45 0.00 0.00 42.92 41.55 1upg s ASP 5 CO 0.51 -0.15 0.69 0.00 0.13 0.00 0.00 175.17 176.35 1upg s ALA 6 N 1.23 3.74 -1.01 3.66 0.00 -1.26 -1.02 121.76 127.10 1upg s ALA 6 Ca -0.07 -1.05 -0.16 0.00 0.00 0.00 0.00 51.96 50.68 1upg s ALA 6 Cb -0.13 -2.16 0.01 0.00 0.00 0.00 0.00 23.12 20.84 1upg s ALA 6 CO -0.04 -0.42 0.68 0.09 0.00 0.00 0.00 175.76 176.08 1upg n ASN 7 N -2.12 -5.07 -4.80 0.00 3.02 -1.23 -4.92 115.26 100.15 1upg n ASN 7 Ca 0.02 -0.99 -0.32 0.00 -0.03 0.00 0.00 54.58 53.26 1upg n ASN 7 Cb 0.58 -2.45 0.05 0.00 -0.61 0.00 0.00 39.78 37.34 1upg n ASN 7 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1upg s VAL 8 N -3.26 3.70 -0.88 2.41 1.01 -1.25 -4.97 120.40 117.16 1upg s VAL 8 Ca 0.26 0.65 -0.20 0.00 0.00 0.00 0.00 61.98 62.69 1upg s VAL 8 Cb -0.12 -3.24 0.11 0.00 0.00 0.00 0.00 36.38 33.13 1upg s VAL 8 CO 0.90 -0.63 1.10 0.42 0.00 0.00 0.00 175.10 176.89 1upg s THR 9 N -2.76 4.61 -0.14 3.92 -4.23 -1.26 -4.94 115.64 110.85 1upg s THR 9 Ca 0.61 -1.29 -0.30 0.00 -1.18 0.00 0.00 61.69 59.53 1upg s THR 9 Cb -0.16 -4.77 -0.07 0.00 1.34 0.00 0.00 72.50 68.83 1upg s THR 9 CO 0.49 -1.51 2.11 0.29 -0.54 0.00 0.00 174.62 175.46 1upg n LYS 10 N 6.89 2.20 -3.85 3.99 5.02 -1.26 -4.97 118.16 126.17 1upg n LYS 10 Ca 0.18 0.70 -0.35 0.00 -2.02 0.00 0.00 58.31 56.83 1upg n LYS 10 Cb 0.48 -3.05 -0.13 0.00 -0.02 0.00 0.00 35.03 32.31 1upg n LYS 10 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 1upg s LYS 11 N 5.56 2.03 -0.56 1.97 2.47 -1.26 -5.02 119.74 124.93 1upg s LYS 11 Ca 0.97 -1.69 -0.28 0.00 -1.56 0.00 0.00 55.97 53.41 1upg s LYS 11 Cb -0.44 -3.42 0.02 0.00 -1.46 0.00 0.00 37.83 32.53 1upg s LYS 11 CO 0.40 -0.94 1.28 0.08 0.16 0.00 0.00 175.35 176.34 1upg s VAL 12 N 1.13 3.94 -0.13 4.02 1.01 -1.26 -3.72 120.40 125.39 1upg s VAL 12 Ca 0.05 0.84 0.18 0.00 0.00 0.00 0.00 61.98 63.05 1upg s VAL 12 Cb -0.21 -4.59 -0.26 0.00 0.00 0.00 0.00 36.38 31.32 1upg s VAL 12 CO -0.04 -1.23 0.20 -0.62 0.00 0.00 0.00 175.10 173.42 1upg n GLU 13 N 8.47 0.83 -3.77 2.72 1.02 -1.26 -4.75 120.64 123.90 1upg n GLU 13 Ca 0.11 -0.07 -0.29 0.00 -0.02 0.00 0.00 57.16 56.88 1upg n GLU 13 Cb 0.49 -1.48 -0.13 0.00 -0.02 0.00 0.00 31.44 30.31 1upg n GLU 13 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1upg s LEU 14 N -5.00 3.41 0.26 -4.62 1.43 -1.26 -4.99 118.68 107.91 1upg s LEU 14 Ca -0.08 -3.07 -0.03 0.00 -1.03 0.00 0.00 54.13 49.92 1upg s LEU 14 Cb 0.08 -1.24 0.56 0.00 0.03 0.00 0.00 46.19 45.62 1upg s LEU 14 CO 0.79 -0.20 1.64 -0.09 0.23 0.00 0.00 176.35 178.72 1upg h ARG 15 N 6.22 0.16 -0.10 1.70 2.43 -1.98 -2.02 114.38 120.78 1upg h ARG 15 Ca 0.05 -0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.24 1upg h ARG 15 Cb 0.87 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 30.38 1upg h ARG 15 CO 0.57 0.10 0.24 -1.35 -1.51 0.00 0.00 179.97 178.03 1upg h PRO 16 N 0.16 0.00 0.00 0.20 0.11 -2.01 0.11 132.00 130.57 1upg h PRO 16 Ca 0.48 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.53 1upg h PRO 16 Cb 0.89 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.00 1upg h PRO 16 CO -0.65 0.00 -0.28 -0.07 -0.21 0.00 0.00 178.00 176.79 1upg h LEU 17 N 0.00 0.00 0.30 2.35 4.07 -1.79 -1.32 115.31 118.92 1upg h LEU 17 Ca 0.05 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 57.99 1upg h LEU 17 Cb 0.53 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.28 1upg h LEU 17 CO -0.00 0.28 -0.14 0.40 -1.08 0.00 0.00 178.44 177.90 1upg h ILE 18 N 0.00 0.73 -0.65 1.22 1.08 -1.16 -0.98 117.51 117.75 1upg h ILE 18 Ca -0.00 -0.46 -0.02 0.00 -0.39 0.00 0.00 64.86 63.98 1upg h ILE 18 Cb 0.57 0.98 -0.03 0.00 -3.07 0.00 0.00 36.82 35.27 1upg h ILE 18 CO 0.04 0.09 0.31 1.23 -0.69 0.00 0.00 178.15 179.13 1upg h GLY 19 N -0.65 0.99 1.21 5.37 0.00 -1.59 -1.18 103.07 107.21 1upg h GLY 19 Ca -0.04 -0.47 0.04 0.00 0.00 0.00 0.00 47.33 46.85 1upg h GLY 19 CO 0.07 0.45 0.45 1.41 0.00 0.00 0.00 176.54 178.92 1upg h LEU 20 N 0.92 0.70 -1.38 3.11 3.38 -0.90 -2.45 115.31 118.69 1upg h LEU 20 Ca 0.23 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.19 1upg h LEU 20 Cb 0.10 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1upg h LEU 20 CO -0.03 0.48 -0.23 0.35 0.09 0.00 0.00 178.44 179.10 1upg n THR 21 N -4.46 0.00 -1.73 0.22 -2.24 -0.40 -4.92 114.28 100.75 1upg n THR 21 Ca 0.09 -0.39 -0.42 0.00 -2.27 0.00 0.00 64.05 61.06 1upg n THR 21 Cb 0.13 1.34 -0.03 0.00 -2.10 0.00 0.00 70.33 69.68 1upg n THR 21 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 1upg n ARG 22 N 0.55 2.77 -0.32 -0.78 3.00 -0.50 -2.12 116.66 119.26 1upg n ARG 22 Ca 0.10 1.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.95 1upg n ARG 22 Cb 0.48 -2.83 0.00 0.00 0.00 0.00 0.00 32.46 30.11 1upg n ARG 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1upg n GLY 23 N 3.41 1.39 3.75 5.14 0.00 -1.26 -5.03 105.19 112.59 1upg n GLY 23 Ca 0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.78 1upg n GLY 23 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1upg s LEU 24 N 0.00 3.86 0.34 0.99 1.43 -0.90 -4.95 118.68 119.45 1upg s LEU 24 Ca 0.00 2.65 -0.28 0.00 -1.03 0.00 0.00 54.13 55.47 1upg s LEU 24 Cb 0.00 -4.30 -0.12 0.00 0.03 0.00 0.00 46.19 41.80 1upg s LEU 24 CO 0.00 -1.47 1.35 -2.65 0.23 0.00 0.00 176.35 173.81 1upg n PRO 25 N -1.00 2.27 -0.23 1.29 -0.02 -1.26 -4.81 135.00 131.24 1upg n PRO 25 Ca 0.10 0.80 0.14 0.00 -2.02 0.00 0.00 63.50 62.52 1upg n PRO 25 Cb 0.46 -2.42 0.44 0.00 -0.02 0.00 0.00 33.50 31.96 1upg n PRO 25 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1upg h PRO 26 N 2.76 0.54 -0.32 0.52 0.13 -2.00 0.04 132.00 133.68 1upg h PRO 26 Ca -0.47 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.59 1upg h PRO 26 Cb 1.27 -0.12 -0.02 0.00 0.13 0.00 0.00 31.00 32.26 1upg h PRO 26 CO 0.64 0.36 0.05 0.00 -0.23 0.00 0.00 178.00 178.81 1upg h THR 27 N 0.55 1.16 -0.16 1.56 1.03 -2.00 -1.46 112.91 113.60 1upg h THR 27 Ca 0.43 -0.60 -0.19 0.00 -0.01 0.00 0.00 66.41 66.04 1upg h THR 27 Cb 0.84 0.87 0.00 0.00 -1.07 0.00 0.00 68.15 68.79 1upg h THR 27 CO -0.18 0.21 -0.67 0.44 -0.01 0.00 0.00 175.52 175.32 1upg h ASP 28 N 0.46 0.75 -0.01 0.00 3.32 -1.34 0.29 116.42 119.88 1upg h ASP 28 Ca 0.11 -0.45 -0.11 0.00 0.02 0.00 0.00 57.03 56.60 1upg h ASP 28 Cb 0.22 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1upg h ASP 28 CO 0.00 1.21 -0.32 0.25 -1.72 0.00 0.00 179.24 178.66 1upg h LEU 29 N 0.46 0.49 -0.36 1.55 5.85 -1.03 -1.48 115.31 120.79 1upg h LEU 29 Ca -0.02 -0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.45 1upg h LEU 29 Cb 1.26 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.14 1upg h LEU 29 CO 0.13 0.79 -0.02 -0.33 -0.34 0.00 0.00 178.44 178.67 1upg h GLU 30 N 0.41 0.64 -0.66 1.25 5.08 -1.02 -0.52 114.58 119.76 1upg h GLU 30 Ca 0.05 -0.21 0.07 0.00 -1.00 0.00 0.00 59.36 58.27 1upg h GLU 30 Cb 0.77 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.90 1upg h GLU 30 CO 0.06 0.77 0.34 1.15 -1.00 0.00 0.00 179.01 180.33 1upg h THR 31 N 0.45 0.91 -0.30 1.13 2.02 -0.76 0.12 112.91 116.49 1upg h THR 31 Ca 0.10 -0.21 0.01 0.00 0.77 0.00 0.00 66.41 67.08 1upg h THR 31 Cb 0.49 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.12 1upg h THR 31 CO 0.02 0.11 0.17 0.40 0.37 0.00 0.00 175.52 176.59 1upg h ILE 32 N 0.62 1.03 -0.52 3.11 2.04 -1.11 -1.81 117.51 120.86 1upg h ILE 32 Ca 0.31 -0.12 -0.09 0.00 1.00 0.00 0.00 64.86 65.96 1upg h ILE 32 Cb 0.26 0.65 -0.02 0.00 -0.74 0.00 0.00 36.82 36.97 1upg h ILE 32 CO -0.22 0.06 -0.04 0.74 0.00 0.00 0.00 178.15 178.69 1upg h THR 33 N 0.35 1.27 -0.43 -0.27 2.02 -0.50 -0.45 112.91 114.89 1upg h THR 33 Ca 0.12 -1.16 0.02 0.00 0.77 0.00 0.00 66.41 66.15 1upg h THR 33 Cb 0.01 0.96 -0.03 0.00 -1.74 0.00 0.00 68.15 67.35 1upg h THR 33 CO -0.06 0.41 0.27 0.40 0.37 0.00 0.00 175.52 176.91 1upg h ILE 34 N 0.82 1.06 -0.01 3.11 2.04 -0.62 0.81 117.51 124.72 1upg h ILE 34 Ca 0.14 -0.18 -0.06 0.00 1.00 0.00 0.00 64.86 65.76 1upg h ILE 34 Cb 0.59 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 1upg h ILE 34 CO 0.04 0.10 -0.27 0.44 0.00 0.00 0.00 178.15 178.45 1upg h ASP 35 N 0.54 0.02 0.08 1.72 3.45 -1.18 -1.38 116.42 119.68 1upg h ASP 35 Ca 0.17 -0.01 -0.17 0.00 0.43 0.00 0.00 57.03 57.45 1upg h ASP 35 Cb -0.01 -0.01 -0.00 0.00 -0.56 0.00 0.00 39.33 38.75 1upg h ASP 35 CO -0.07 0.30 -0.62 0.00 -1.57 0.00 0.00 179.24 177.28 1upg h ALA 36 N 1.71 0.64 -0.17 3.45 0.00 -0.39 0.36 119.26 124.86 1upg h ALA 36 Ca 0.00 -0.55 -0.01 0.00 0.00 0.00 0.00 54.91 54.36 1upg h ALA 36 Cb 0.49 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1upg h ALA 36 CO 0.04 0.71 0.07 0.82 0.00 0.00 0.00 179.25 180.88 1upg h ILE 37 N 0.39 1.15 -0.62 0.00 2.04 -0.45 -1.84 117.51 118.18 1upg h ILE 37 Ca -0.01 -0.46 -0.07 0.00 1.00 0.00 0.00 64.86 65.33 1upg h ILE 37 Cb 1.17 1.14 -0.03 0.00 -0.74 0.00 0.00 36.82 38.37 1upg h ILE 37 CO 0.11 0.14 0.11 0.03 0.00 0.00 0.00 178.15 178.54 1upg h ARG 38 N 0.12 1.00 -0.43 2.37 2.47 -0.89 -2.02 114.38 117.00 1upg h ARG 38 Ca 0.06 -0.25 0.04 0.00 -1.26 0.00 0.00 59.98 58.56 1upg h ARG 38 Cb 0.16 -0.13 -0.04 0.00 -1.65 0.00 0.00 29.97 28.32 1upg h ARG 38 CO -0.01 0.92 0.21 1.15 0.56 0.00 0.00 179.97 182.81 1upg h THR 39 N 0.94 0.96 -0.27 2.04 2.02 -0.78 -2.82 112.91 115.00 1upg h THR 39 Ca 0.19 -0.15 0.01 0.00 0.77 0.00 0.00 66.41 67.23 1upg h THR 39 Cb 0.40 0.50 -0.02 0.00 -1.74 0.00 0.00 68.15 67.29 1upg h THR 39 CO 0.01 0.08 0.16 -0.74 0.37 0.00 0.00 175.52 175.40 1upg h HIS 40 N 0.43 0.31 -0.34 3.16 -0.00 -1.20 -1.56 115.15 115.95 1upg h HIS 40 Ca 0.19 0.01 0.01 0.00 -0.00 0.00 0.00 60.37 60.58 1upg h HIS 40 Cb 0.10 -0.10 -0.02 0.00 -0.00 0.00 0.00 27.41 27.39 1upg h HIS 40 CO -0.10 0.19 0.22 0.00 -0.00 0.00 0.00 177.93 178.24 1upg h ARG 41 N 0.34 0.42 -0.08 5.26 3.08 -1.22 0.96 114.38 123.14 1upg h ARG 41 Ca 0.10 -0.03 -0.11 0.00 0.07 0.00 0.00 59.98 60.02 1upg h ARG 41 Cb -0.01 -0.09 0.01 0.00 0.08 0.00 0.00 29.97 29.95 1upg h ARG 41 CO -0.04 0.28 -0.39 -0.09 -1.07 0.00 0.00 179.97 178.65 1upg h ARG 42 N 0.43 0.41 -0.59 0.04 9.65 -1.23 -2.13 114.38 120.96 1upg h ARG 42 Ca 0.13 -0.33 -0.09 0.00 -1.10 0.00 0.00 59.98 58.59 1upg h ARG 42 Cb -0.01 0.07 -0.02 0.00 -1.39 0.00 0.00 29.97 28.62 1upg h ARG 42 CO -0.03 0.97 0.03 -0.07 2.80 0.00 0.00 179.97 183.67 1upg h LEU 43 N -0.05 0.97 -0.13 3.80 3.38 -0.43 -1.01 115.31 121.85 1upg h LEU 43 Ca -0.02 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.69 1upg h LEU 43 Cb 1.04 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.52 1upg h LEU 43 CO 0.08 1.01 0.08 0.58 0.09 0.00 0.00 178.44 180.28 1upg h VAL 44 N 0.93 1.05 -0.49 1.22 2.07 -0.74 -1.42 116.25 118.87 1upg h VAL 44 Ca 0.17 -0.12 0.08 0.00 0.82 0.00 0.00 66.70 67.65 1upg h VAL 44 Cb 0.50 0.91 -0.06 0.00 -1.52 0.00 0.00 31.29 31.11 1upg h VAL 44 CO 0.02 0.05 0.12 -0.08 0.02 0.00 0.00 177.57 177.70 1upg h GLU 45 N 0.15 0.26 -0.07 1.57 4.81 -1.14 -0.20 114.58 119.97 1upg h GLU 45 Ca 0.05 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.25 1upg h GLU 45 Cb 0.01 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 29.33 1upg h GLU 45 CO -0.01 0.17 0.01 -0.22 -0.73 0.00 0.00 179.01 178.24 1upg h LYS 46 N 0.27 0.11 -0.73 1.92 3.64 -1.11 -0.12 116.57 120.55 1upg h LYS 46 Ca 0.24 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 59.54 1upg h LYS 46 Cb 0.30 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.08 1upg h LYS 46 CO -0.29 0.32 0.25 0.00 -2.27 0.00 0.00 179.45 177.45 1upg h ALA 47 N 0.79 1.06 -0.41 5.00 0.00 -1.09 -1.04 119.26 123.57 1upg h ALA 47 Ca 0.02 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.64 1upg h ALA 47 Cb 0.26 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1upg h ALA 47 CO 0.00 0.65 -0.06 -0.44 0.00 0.00 0.00 179.25 179.39 1upg h ASP 48 N 1.08 0.77 -0.80 0.00 3.32 -0.88 -0.06 116.42 119.84 1upg h ASP 48 Ca 0.24 -0.34 -0.05 0.00 0.02 0.00 0.00 57.03 56.90 1upg h ASP 48 Cb 0.27 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.58 1upg h ASP 48 CO -0.01 0.93 0.32 -0.33 -1.72 0.00 0.00 179.24 178.43 1upg h GLU 49 N 0.59 1.20 -0.24 3.56 4.39 -0.81 -1.43 114.58 121.83 1upg h GLU 49 Ca 0.11 -0.22 -0.13 0.00 0.34 0.00 0.00 59.36 59.46 1upg h GLU 49 Cb 0.58 -0.19 -0.01 0.00 -0.10 0.00 0.00 28.75 29.02 1upg h GLU 49 CO 0.03 0.97 -0.39 -0.07 -1.16 0.00 0.00 179.01 178.39 1upg h LEU 50 N 1.16 0.58 -0.22 1.33 3.38 -0.87 -1.21 115.31 119.47 1upg h LEU 50 Ca 0.27 -0.26 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1upg h LEU 50 Cb 0.22 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1upg h LEU 50 CO -0.02 0.92 0.15 0.15 0.09 0.00 0.00 178.44 179.72 1upg h PHE 51 N 0.46 0.29 0.00 1.13 3.57 -0.72 -2.42 116.94 119.24 1upg h PHE 51 Ca 0.04 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.51 1upg h PHE 51 Cb 0.89 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 1upg h PHE 51 CO 0.03 0.19 -0.17 1.96 -2.23 0.00 0.00 178.31 178.10 1upg h GLN 52 N 0.30 0.00 0.00 1.11 1.08 -0.95 -0.85 115.11 115.79 1upg h GLN 52 Ca 0.08 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.28 1upg h GLN 52 Cb -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.41 1upg h GLN 52 CO -0.02 0.17 -0.16 0.00 -0.95 0.00 0.00 178.83 177.88 1upg n ALA 53 N -2.27 2.64 -1.58 3.87 0.00 -0.48 -4.84 120.51 117.84 1upg n ALA 53 Ca -0.01 -0.16 -0.34 0.00 0.00 0.00 0.00 53.44 52.93 1upg n ALA 53 Cb 0.31 -1.37 0.04 0.00 0.00 0.00 0.00 19.45 18.43 1upg n ALA 53 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1upg s LEU 54 N -3.30 3.51 0.48 0.00 1.43 -0.33 -4.96 118.68 115.50 1upg s LEU 54 Ca 0.12 2.18 -0.24 0.00 -1.03 0.00 0.00 54.13 55.16 1upg s LEU 54 Cb 0.17 -4.57 -0.07 0.00 0.03 0.00 0.00 46.19 41.74 1upg s LEU 54 CO 0.59 -1.66 1.42 -2.84 0.23 0.00 0.00 176.35 174.10 1upg s PRO 55 N -3.74 3.54 0.51 1.29 0.02 -1.26 -4.76 135.00 130.60 1upg s PRO 55 Ca 0.72 2.40 0.24 0.00 0.02 0.00 0.00 61.00 64.38 1upg s PRO 55 Cb -0.25 -2.56 1.33 0.00 0.02 0.00 0.00 34.50 33.05 1upg s PRO 55 CO 0.37 -0.93 1.98 0.93 -0.33 0.00 0.00 177.00 179.02 1upg h GLU 56 N 2.10 0.08 -0.13 5.54 4.39 -1.94 -0.48 114.58 124.14 1upg h GLU 56 Ca -0.51 -0.00 0.02 0.00 0.34 0.00 0.00 59.36 59.21 1upg h GLU 56 Cb 1.28 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.90 1upg h GLU 56 CO 0.60 0.05 0.09 1.79 -1.16 0.00 0.00 179.01 180.38 1upg h THR 57 N 0.08 0.97 0.13 1.13 1.35 -1.96 -0.71 112.91 113.90 1upg h THR 57 Ca 0.28 -0.02 -0.29 0.00 -0.55 0.00 0.00 66.41 65.83 1upg h THR 57 Cb 1.00 0.90 0.03 0.00 -1.73 0.00 0.00 68.15 68.35 1upg h THR 57 CO -0.02 0.01 -1.22 1.88 -0.25 0.00 0.00 175.52 175.92 1upg h TYR 58 N 0.06 0.97 -0.67 4.73 -1.99 -1.28 0.22 116.97 119.01 1upg h TYR 58 Ca 0.06 -0.62 -0.06 0.00 2.00 0.00 0.00 58.73 60.11 1upg h TYR 58 Cb 0.15 -0.07 -0.03 0.00 2.00 0.00 0.00 36.73 38.78 1upg h TYR 58 CO -0.00 1.46 0.19 0.87 -0.00 0.00 0.00 178.16 180.69 1upg h LYS 59 N 0.21 1.05 0.00 4.88 1.57 -0.87 -2.43 116.57 120.97 1upg h LYS 59 Ca -0.19 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.35 1upg h LYS 59 Cb 1.90 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 34.06 1upg h LYS 59 CO 0.23 0.91 -0.07 1.79 -0.57 0.00 0.00 179.45 181.74 1upg h THR 60 N 1.00 0.13 0.00 -0.16 1.35 -1.26 -3.47 112.91 110.51 1upg h THR 60 Ca 0.22 -1.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.04 1upg h THR 60 Cb 0.31 1.93 0.00 0.00 -1.73 0.00 0.00 68.15 68.66 1upg h THR 60 CO -0.00 0.07 0.00 0.61 -0.25 0.00 0.00 175.52 175.94 1upg n GLY 61 N 0.82 0.59 0.24 5.82 0.00 -0.92 -4.95 105.19 106.80 1upg n GLY 61 Ca 0.03 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.21 1upg n GLY 61 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1upg h GLN 62 N 4.75 0.00 -3.74 1.61 4.15 -0.95 -3.44 115.11 117.49 1upg h GLN 62 Ca 0.00 0.00 -0.14 0.00 0.77 0.00 0.00 58.65 59.28 1upg h GLN 62 Cb 0.00 0.00 -0.19 0.00 0.21 0.00 0.00 27.48 27.50 1upg h GLN 62 CO 0.00 0.00 -0.54 0.00 -1.93 0.00 0.00 178.83 176.36 1upg s ALA 63 N -3.72 -0.11 0.26 3.38 0.00 0.11 -4.95 121.76 116.73 1upg s ALA 63 Ca -0.01 -0.43 -0.15 0.00 0.00 0.00 0.00 51.96 51.37 1upg s ALA 63 Cb 0.10 0.19 0.00 0.00 0.00 0.00 0.00 23.12 23.41 1upg s ALA 63 CO 0.41 -0.26 0.55 0.00 0.00 0.00 0.00 175.76 176.45 1upg n GLY 65 N -0.41 -1.23 0.00 0.00 0.00 -1.26 -5.09 105.19 97.19 1upg n GLY 65 Ca -0.02 -1.59 0.00 0.00 0.00 0.00 0.00 46.02 44.41 1upg n GLY 65 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1upg n GLY 66 N -0.97 1.37 0.08 -0.02 0.00 -1.26 -4.51 105.19 99.88 1upg n GLY 66 Ca 0.00 -1.99 -0.11 0.00 0.00 0.00 0.00 46.02 43.92 1upg n GLY 66 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1upg h PRO 67 N 0.00 0.14 -0.54 1.61 0.11 -2.00 -1.55 132.00 129.77 1upg h PRO 67 Ca 0.00 -0.02 0.11 0.00 0.11 0.00 0.00 66.00 66.20 1upg h PRO 67 Cb 0.00 -0.03 -0.09 0.00 0.11 0.00 0.00 31.00 30.99 1upg h PRO 67 CO 0.00 0.19 -0.01 0.37 -0.21 0.00 0.00 178.00 178.34 1upg h GLN 68 N 0.05 0.10 -0.68 1.05 4.15 -2.00 -0.53 115.11 117.25 1upg h GLN 68 Ca 0.03 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.44 1upg h GLN 68 Cb 0.10 -0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.73 1upg h GLN 68 CO -0.00 0.07 0.40 1.25 -1.93 0.00 0.00 178.83 178.61 1upg h HIS 69 N 0.10 0.91 -0.66 3.99 2.76 -1.69 -1.89 115.15 118.68 1upg h HIS 69 Ca 0.27 -0.01 0.01 0.00 -2.20 0.00 0.00 60.37 58.45 1upg h HIS 69 Cb 0.42 -0.30 -0.03 0.00 1.55 0.00 0.00 27.41 29.05 1upg h HIS 69 CO -0.34 0.62 0.43 0.82 -1.30 0.00 0.00 177.93 178.16 1upg h ILE 70 N 0.93 1.15 -0.76 6.26 2.04 -0.93 -1.15 117.51 125.05 1upg h ILE 70 Ca 0.24 -0.30 0.04 0.00 1.00 0.00 0.00 64.86 65.85 1upg h ILE 70 Cb -0.01 0.20 -0.05 0.00 -0.74 0.00 0.00 36.82 36.22 1upg h ILE 70 CO -0.04 0.16 0.47 0.03 0.00 0.00 0.00 178.15 178.76 1upg h ARG 71 N 0.87 0.87 -0.39 2.37 3.08 -0.70 0.13 114.38 120.60 1upg h ARG 71 Ca 0.25 -0.05 -0.03 0.00 0.07 0.00 0.00 59.98 60.22 1upg h ARG 71 Cb -0.08 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 29.76 1upg h ARG 71 CO -0.06 0.57 0.14 -0.92 -1.07 0.00 0.00 179.97 178.63 1upg h TYR 72 N 0.89 0.62 -0.21 3.04 3.20 -0.55 -1.90 116.97 122.05 1upg h TYR 72 Ca 0.32 -0.06 0.02 0.00 3.14 0.00 0.00 58.73 62.15 1upg h TYR 72 Cb 0.09 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.15 1upg h TYR 72 CO -0.04 0.57 0.09 0.82 -1.64 0.00 0.00 178.16 177.96 1upg h ILE 73 N 0.49 0.97 -0.76 1.81 1.08 -0.62 -1.21 117.51 119.27 1upg h ILE 73 Ca 0.13 -0.07 0.02 0.00 -0.39 0.00 0.00 64.86 64.55 1upg h ILE 73 Cb 0.23 0.75 -0.04 0.00 -3.07 0.00 0.00 36.82 34.69 1upg h ILE 73 CO -0.01 0.04 0.49 -0.33 -0.69 0.00 0.00 178.15 177.65 1upg h GLU 74 N 0.20 0.94 -0.93 2.37 5.08 -0.72 0.68 114.58 122.20 1upg h GLU 74 Ca 0.09 -0.06 0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1upg h GLU 74 Cb 0.04 -0.21 -0.05 0.00 0.50 0.00 0.00 28.75 29.03 1upg h GLU 74 CO -0.08 0.62 0.61 0.00 -1.00 0.00 0.00 179.01 179.16 1upg h ALA 75 N 1.31 1.32 -0.51 3.43 0.00 -1.09 -0.92 119.26 122.80 1upg h ALA 75 Ca 0.30 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 55.04 1upg h ALA 75 Cb -0.02 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.37 1upg h ALA 75 CO -0.10 0.62 -0.07 0.77 0.00 0.00 0.00 179.25 180.47 1upg h SER 76 N 1.26 0.95 -0.39 0.00 0.02 -0.60 -2.94 113.55 111.85 1upg h SER 76 Ca 0.34 -0.34 0.02 0.00 -0.84 0.00 0.00 61.79 60.97 1upg h SER 76 Cb -0.13 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.13 1upg h SER 76 CO -0.07 1.06 0.23 0.40 -1.14 0.00 0.00 176.83 177.31 1upg h ILE 77 N 0.81 1.04 0.00 3.27 2.04 -0.51 -1.03 117.51 123.13 1upg h ILE 77 Ca 0.14 -0.16 0.00 0.00 1.00 0.00 0.00 64.86 65.84 1upg h ILE 77 Cb 0.62 0.54 0.00 0.00 -0.74 0.00 0.00 36.82 37.24 1upg h ILE 77 CO 0.04 0.08 0.00 1.21 0.00 0.00 0.00 178.15 179.49 1upg n GLU 78 N -4.87 0.04 0.00 2.37 2.13 -0.38 -0.62 120.64 119.31 1upg n GLU 78 Ca 0.01 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.83 1upg n GLU 78 Cb 0.06 -1.33 0.00 0.00 0.27 0.00 0.00 31.44 30.44 1upg n GLU 78 CO 0.00 0.00 0.00 0.72 -0.41 0.00 0.00 177.13 177.44 1upg n HIS 80 N 0.82 0.00 -0.22 4.31 8.25 -0.39 -0.98 115.22 127.01 1upg n HIS 80 Ca 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.40 1upg n HIS 80 Cb 0.02 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.17 1upg n HIS 80 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1upg h ALA 81 N 0.00 0.79 0.00 -1.41 0.00 -1.11 -2.31 119.26 115.22 1upg h ALA 81 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1upg h ALA 81 Cb 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1upg h ALA 81 CO 0.00 0.25 0.00 0.94 0.00 0.00 0.00 179.25 180.44 1upg n GLN 82 N -4.63 0.38 0.00 0.00 0.00 -0.15 -2.43 117.38 110.55 1upg n GLN 82 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.05 1upg n GLN 82 Cb 0.04 -1.31 0.00 0.00 0.00 0.00 0.00 30.24 28.97 1upg n GLN 82 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 1upg n SER 84 N 1.56 0.00 -0.04 1.69 2.88 -0.87 -0.93 113.62 117.91 1upg n SER 84 Ca 0.00 0.00 -0.08 0.00 -1.33 0.00 0.00 58.87 57.46 1upg n SER 84 Cb 0.19 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.63 1upg n SER 84 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1upg h ALA 85 N 0.00 0.12 -0.49 -1.46 0.00 -1.77 -2.32 119.26 113.34 1upg h ALA 85 Ca 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 1upg h ALA 85 Cb 0.00 0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1upg h ALA 85 CO 0.00 -0.49 0.06 1.25 0.00 0.00 0.00 179.25 180.07 1upg h LEU 86 N -0.03 0.79 -1.54 0.00 5.85 -1.33 -1.34 115.31 117.72 1upg h LEU 86 Ca 0.11 -0.27 0.00 0.00 0.84 0.00 0.00 57.88 58.56 1upg h LEU 86 Cb 0.19 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 40.99 1upg h LEU 86 CO -0.24 0.87 0.29 0.78 -0.34 0.00 0.00 178.44 179.80 1upg h ASN 87 N 0.69 0.52 -0.48 1.25 -0.26 -1.82 -0.97 115.58 114.52 1upg h ASN 87 Ca 0.15 -0.02 -0.09 0.00 -0.56 0.00 0.00 56.30 55.78 1upg h ASN 87 Cb 0.43 -0.13 -0.02 0.00 -1.06 0.00 0.00 38.32 37.54 1upg h ASN 87 CO 0.01 0.39 -0.06 0.74 -1.06 0.00 0.00 177.43 177.45 1upg h THR 88 N 0.61 1.27 -0.85 2.81 2.02 -0.80 -1.26 112.91 116.72 1upg h THR 88 Ca 0.16 -1.17 -0.01 0.00 0.77 0.00 0.00 66.41 66.16 1upg h THR 88 Cb -0.06 1.05 -0.04 0.00 -1.74 0.00 0.00 68.15 67.37 1upg h THR 88 CO -0.03 0.41 0.49 -0.07 0.37 0.00 0.00 175.52 176.68 1upg h LEU 89 N 0.74 1.04 -1.01 2.58 3.38 -0.54 -1.01 115.31 120.49 1upg h LEU 89 Ca 0.13 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.04 1upg h LEU 89 Cb 0.60 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 41.03 1upg h LEU 89 CO 0.04 0.82 0.66 1.88 0.09 0.00 0.00 178.44 181.93 1upg h TYR 90 N 1.17 1.25 -0.71 1.13 0.99 -0.93 0.16 116.97 120.04 1upg h TYR 90 Ca 0.30 0.03 -0.03 0.00 2.00 0.00 0.00 58.73 61.04 1upg h TYR 90 Cb -0.01 -0.42 -0.03 0.00 1.00 0.00 0.00 36.73 37.27 1upg h TYR 90 CO 0.00 0.76 0.34 0.77 -0.00 0.00 0.00 178.16 180.04 1upg h SER 91 N 1.33 0.91 -0.14 3.88 0.02 -0.35 0.39 113.55 119.60 1upg h SER 91 Ca 0.38 -0.10 -0.09 0.00 -0.84 0.00 0.00 61.79 61.14 1upg h SER 91 Cb -0.09 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 62.22 1upg h SER 91 CO -0.10 0.77 -0.27 0.40 -1.14 0.00 0.00 176.83 176.50 1upg h ILE 92 N 1.01 1.37 -0.52 3.27 2.04 -0.56 -3.18 117.51 120.94 1upg h ILE 92 Ca 0.25 -1.53 -0.07 0.00 1.00 0.00 0.00 64.86 64.51 1upg h ILE 92 Cb 0.10 2.02 -0.02 0.00 -0.74 0.00 0.00 36.82 38.18 1upg h ILE 92 CO -0.03 0.45 0.06 -0.07 0.00 0.00 0.00 178.15 178.56 1upg h LEU 93 N 0.02 0.85 0.00 1.44 3.38 -0.67 -3.47 115.31 116.86 1upg h LEU 93 Ca 0.01 -0.28 0.00 0.00 0.09 0.00 0.00 57.88 57.70 1upg h LEU 93 Cb 0.86 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.38 1upg h LEU 93 CO 0.06 0.91 0.00 0.61 0.09 0.00 0.00 178.44 180.11 1upg n GLY 94 N -0.49 0.63 3.37 0.83 0.00 0.13 -5.03 105.19 104.64 1upg n GLY 94 Ca 0.02 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.93 1upg n GLY 94 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1upg s PHE 95 N -2.42 -0.14 -0.27 1.61 -0.12 -1.20 -3.55 117.98 111.89 1upg s PHE 95 Ca 0.00 -0.18 -0.14 0.00 -0.05 0.00 0.00 56.93 56.56 1upg s PHE 95 Cb 0.00 0.27 -0.04 0.00 -0.63 0.00 0.00 43.02 42.62 1upg s PHE 95 CO 0.00 -0.76 0.32 0.42 -0.05 0.00 0.00 175.22 175.15 1upg s ILE 96 N -3.83 5.22 0.65 -4.49 1.01 -0.19 -4.70 121.20 114.86 1upg s ILE 96 Ca 0.05 0.46 -0.15 0.00 0.00 0.00 0.00 60.65 61.02 1upg s ILE 96 Cb 0.01 -3.65 -0.01 0.00 0.01 0.00 0.00 42.46 38.83 1upg s ILE 96 CO -0.09 0.19 1.10 -2.84 0.00 0.00 0.00 174.94 173.31 1upg s PRO 97 N 1.91 2.88 -0.10 2.79 0.02 -1.26 0.11 135.00 141.35 1upg s PRO 97 Ca 0.13 1.37 -0.16 0.00 0.02 0.00 0.00 61.00 62.36 1upg s PRO 97 Cb -0.16 -1.96 -0.05 0.00 0.02 0.00 0.00 34.50 32.35 1upg s PRO 97 CO 0.10 -1.18 0.41 0.21 -0.33 0.00 0.00 177.00 176.20 1upg s LYS 98 N -4.08 4.20 0.25 5.54 2.20 0.29 -4.28 119.74 123.87 1upg s LYS 98 Ca 0.67 0.34 0.00 0.00 -0.36 0.00 0.00 55.97 56.61 1upg s LYS 98 Cb -0.20 -3.38 0.00 0.00 -1.51 0.00 0.00 37.83 32.74 1upg s LYS 98 CO 0.41 0.32 0.00 0.28 -0.36 0.00 0.00 175.35 176.00 1upg n VAL 99 N 3.16 0.18 0.00 4.02 0.31 -1.26 -4.78 118.33 119.96 1upg n VAL 99 Ca -0.10 0.06 0.00 0.00 -0.01 0.00 0.00 64.34 64.29 1upg n VAL 99 Cb 0.52 -0.66 0.00 0.00 -0.91 0.00 0.00 33.84 32.78 1upg n VAL 99 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03