#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1upg h GLU 13 N 0.00 0.56 -3.38 5.55 5.08 -1.91 -3.39 114.58 117.09 1upg h GLU 13 Ca 0.00 -0.14 -0.64 0.00 -1.00 0.00 0.00 59.36 57.59 1upg h GLU 13 Cb 0.00 -0.07 -0.41 0.00 0.50 0.00 0.00 28.75 28.77 1upg h GLU 13 CO 0.00 0.61 -0.64 -0.51 -1.00 0.00 0.00 179.01 177.47 1upg s LEU 14 N -9.64 4.21 0.38 1.33 1.43 -1.26 -4.99 118.68 110.14 1upg s LEU 14 Ca -0.13 -2.98 0.07 0.00 -1.03 0.00 0.00 54.13 50.06 1upg s LEU 14 Cb 0.09 -1.60 0.79 0.00 0.03 0.00 0.00 46.19 45.51 1upg s LEU 14 CO 0.76 -0.24 2.00 0.03 0.23 0.00 0.00 176.35 179.13 1upg h ARG 15 N 6.53 0.65 -0.04 1.70 2.47 -2.00 -2.25 114.38 121.45 1upg h ARG 15 Ca -0.07 -0.04 0.01 0.00 -1.26 0.00 0.00 59.98 58.62 1upg h ARG 15 Cb 0.90 -0.15 -0.00 0.00 -1.65 0.00 0.00 29.97 29.07 1upg h ARG 15 CO 0.67 0.43 0.12 -1.35 0.56 0.00 0.00 179.97 180.40 1upg h PRO 16 N 0.67 0.00 0.00 0.04 0.11 -1.97 -2.02 132.00 128.83 1upg h PRO 16 Ca 0.24 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.32 1upg h PRO 16 Cb 0.13 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.23 1upg h PRO 16 CO -0.07 0.00 -0.15 -0.07 -0.21 0.00 0.00 178.00 177.50 1upg h LEU 17 N 0.00 0.00 0.71 2.35 4.07 -1.83 -2.39 115.31 118.22 1upg h LEU 17 Ca 0.02 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.94 1upg h LEU 17 Cb 0.25 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.99 1upg h LEU 17 CO -0.00 0.15 -0.39 0.40 -1.08 0.00 0.00 178.44 177.51 1upg h ILE 18 N 0.00 0.00 -0.62 1.22 2.04 -1.57 -1.49 117.51 117.09 1upg h ILE 18 Ca -0.00 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.88 1upg h ILE 18 Cb 0.51 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 36.56 1upg h ILE 18 CO 0.02 0.00 0.41 1.23 0.00 0.00 0.00 178.15 179.81 1upg h GLY 19 N -1.02 0.86 1.56 5.37 0.00 -1.71 -1.83 103.07 106.30 1upg h GLY 19 Ca -0.10 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 46.90 1upg h GLY 19 CO 0.13 0.28 0.15 -2.00 0.00 0.00 0.00 176.54 175.11 1upg h LEU 20 N 0.79 0.51 -2.13 3.11 5.85 -1.22 -2.80 115.31 119.42 1upg h LEU 20 Ca 0.24 -0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.91 1upg h LEU 20 Cb -0.00 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 40.90 1upg h LEU 20 CO -0.06 0.47 0.00 0.35 -0.34 0.00 0.00 178.44 178.86 1upg n THR 21 N -4.38 0.27 -1.70 1.05 -2.24 -0.58 -4.92 114.28 101.78 1upg n THR 21 Ca 0.03 -0.63 -0.43 0.00 -2.27 0.00 0.00 64.05 60.74 1upg n THR 21 Cb 0.15 1.21 -0.03 0.00 -2.10 0.00 0.00 70.33 69.55 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 1.42 2.52 0.00 -0.78 0.63 -0.74 -1.70 116.66 118.00 1upg n ARG 22 Ca 0.17 0.91 0.00 0.00 -0.92 0.00 0.00 57.85 58.01 1upg n ARG 22 Cb 0.60 -2.71 0.00 0.00 0.45 0.00 0.00 32.46 30.80 1upg n ARG 22 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1upg n GLY 23 N 3.46 2.39 3.76 5.14 0.00 -1.26 -5.01 105.19 113.68 1upg n GLY 23 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 1upg n GLY 23 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1upg s LEU 24 N 0.00 4.41 0.42 0.99 2.96 -0.69 -4.96 118.68 121.81 1upg s LEU 24 Ca 0.00 2.67 -0.26 0.00 -0.22 0.00 0.00 54.13 56.31 1upg s LEU 24 Cb 0.00 -3.64 -0.10 0.00 0.50 0.00 0.00 46.19 42.95 1upg s LEU 24 CO 0.00 -0.58 1.38 -2.65 -1.32 0.00 0.00 176.35 173.18 1upg n PRO 25 N 1.33 2.23 0.24 0.98 -0.02 -1.26 -4.81 135.00 133.69 1upg n PRO 25 Ca 0.02 0.79 0.13 0.00 -2.02 0.00 0.00 63.50 62.42 1upg n PRO 25 Cb 0.41 -2.53 0.76 0.00 -0.02 0.00 0.00 33.50 32.12 1upg n PRO 25 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1upg h PRO 26 N 2.39 0.00 -0.21 0.52 0.11 -1.99 -1.76 132.00 131.07 1upg h PRO 26 Ca -0.49 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.44 1upg h PRO 26 Cb 1.27 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.38 1upg h PRO 26 CO 0.61 0.00 -0.58 1.79 -0.21 0.00 0.00 178.00 179.61 1upg h THR 27 N 0.00 1.30 -0.44 -1.15 1.35 -2.00 -1.50 112.91 110.47 1upg h THR 27 Ca 0.04 -1.82 -0.08 0.00 -0.55 0.00 0.00 66.41 64.01 1upg h THR 27 Cb 0.19 1.76 -0.02 0.00 -1.73 0.00 0.00 68.15 68.36 1upg h THR 27 CO -0.00 0.57 -0.04 0.44 -0.25 0.00 0.00 175.52 176.25 1upg h ASP 28 N 0.51 0.79 -0.43 5.36 3.45 -1.76 0.96 116.42 125.31 1upg h ASP 28 Ca 0.00 -0.33 0.05 0.00 0.43 0.00 0.00 57.03 57.19 1upg h ASP 28 Cb 1.16 -0.21 -0.05 0.00 -0.56 0.00 0.00 39.33 39.67 1upg h ASP 28 CO 0.12 0.93 0.16 0.25 -1.57 0.00 0.00 179.24 179.13 1upg h LEU 29 N 0.64 0.18 -0.15 1.55 5.85 -1.26 0.14 115.31 122.25 1upg h LEU 29 Ca 0.12 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1upg h LEU 29 Cb 0.55 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.59 1upg h LEU 29 CO 0.03 0.14 0.10 -0.08 -0.34 0.00 0.00 178.44 178.29 1upg h GLU 30 N 0.33 0.20 -0.51 1.25 4.81 -1.10 -0.98 114.58 118.57 1upg h GLU 30 Ca 0.20 -0.01 0.09 0.00 -0.13 0.00 0.00 59.36 59.50 1upg h GLU 30 Cb 0.18 -0.05 -0.07 0.00 0.63 0.00 0.00 28.75 29.44 1upg h GLU 30 CO -0.19 0.14 0.12 1.15 -0.73 0.00 0.00 179.01 179.49 1upg h THR 31 N 0.21 0.73 -0.73 0.32 2.02 -0.41 0.40 112.91 115.44 1upg h THR 31 Ca 0.06 -0.09 -0.01 0.00 0.77 0.00 0.00 66.41 67.14 1upg h THR 31 Cb -0.02 0.44 -0.03 0.00 -1.74 0.00 0.00 68.15 66.80 1upg h THR 31 CO -0.01 0.05 0.42 0.40 0.37 0.00 0.00 175.52 176.74 1upg h ILE 32 N 0.26 1.22 -0.34 3.11 2.04 -0.45 -1.83 117.51 121.52 1upg h ILE 32 Ca 0.26 -0.51 -0.10 0.00 1.00 0.00 0.00 64.86 65.50 1upg h ILE 32 Cb 0.34 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 36.64 1upg h ILE 32 CO -0.32 0.23 -0.21 0.74 0.00 0.00 0.00 178.15 178.59 1upg h THR 33 N 1.00 1.26 -0.25 -0.27 2.02 0.50 0.05 112.91 117.23 1upg h THR 33 Ca 0.26 -1.27 -0.10 0.00 0.77 0.00 0.00 66.41 66.07 1upg h THR 33 Cb 0.01 1.23 -0.00 0.00 -1.74 0.00 0.00 68.15 67.64 1upg h THR 33 CO -0.04 0.42 -0.25 0.40 0.37 0.00 0.00 175.52 176.41 1upg h ILE 34 N 0.58 1.31 -0.36 3.11 2.04 -0.04 -0.78 117.51 123.37 1upg h ILE 34 Ca 0.09 -1.42 -0.05 0.00 1.00 0.00 0.00 64.86 64.48 1upg h ILE 34 Cb 0.67 1.67 -0.02 0.00 -0.74 0.00 0.00 36.82 38.40 1upg h ILE 34 CO 0.05 0.44 -0.00 0.44 0.00 0.00 0.00 178.15 179.08 1upg h ASP 35 N 0.31 0.52 0.13 1.72 3.45 -1.22 -1.95 116.42 119.40 1upg h ASP 35 Ca 0.04 -0.10 -0.12 0.00 0.43 0.00 0.00 57.03 57.27 1upg h ASP 35 Cb 0.81 -0.14 -0.01 0.00 -0.56 0.00 0.00 39.33 39.43 1upg h ASP 35 CO 0.06 0.60 -0.43 0.00 -1.57 0.00 0.00 179.24 177.90 1upg h ALA 36 N 1.47 0.97 -0.31 3.45 0.00 -0.36 -0.82 119.26 123.66 1upg h ALA 36 Ca 0.11 -0.44 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 1upg h ALA 36 Cb 0.35 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1upg h ALA 36 CO 0.01 0.63 0.11 0.82 0.00 0.00 0.00 179.25 180.82 1upg h ILE 37 N 0.31 1.19 -0.67 0.00 2.04 -0.53 -0.55 117.51 119.30 1upg h ILE 37 Ca 0.02 -0.61 -0.02 0.00 1.00 0.00 0.00 64.86 65.26 1upg h ILE 37 Cb 0.88 1.02 -0.03 0.00 -0.74 0.00 0.00 36.82 37.95 1upg h ILE 37 CO 0.07 0.21 0.36 0.03 0.00 0.00 0.00 178.15 178.82 1upg h ARG 38 N 0.35 0.94 -0.10 2.37 3.08 -0.97 -0.76 114.38 119.29 1upg h ARG 38 Ca 0.10 -0.12 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 1upg h ARG 38 Cb 0.22 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.08 1upg h ARG 38 CO -0.01 0.72 0.05 1.15 -1.07 0.00 0.00 179.97 180.81 1upg h THR 39 N 0.92 1.12 -0.36 2.04 2.02 -0.91 -1.96 112.91 115.78 1upg h THR 39 Ca 0.23 -0.35 0.05 0.00 0.77 0.00 0.00 66.41 67.11 1upg h THR 39 Cb 0.06 1.18 -0.04 0.00 -1.74 0.00 0.00 68.15 67.60 1upg h THR 39 CO -0.04 0.11 0.10 -0.74 0.37 0.00 0.00 175.52 175.32 1upg h HIS 40 N 0.03 0.18 -0.71 3.16 -0.00 -0.79 0.90 115.15 117.92 1upg h HIS 40 Ca 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.42 1upg h HIS 40 Cb 0.13 -0.03 -0.03 0.00 -0.00 0.00 0.00 27.41 27.48 1upg h HIS 40 CO -0.03 0.06 0.45 0.00 -0.00 0.00 0.00 177.93 178.41 1upg h ARG 41 N 0.24 0.95 -0.59 5.26 3.08 -0.91 -0.23 114.38 122.19 1upg h ARG 41 Ca 0.17 -0.07 -0.07 0.00 0.07 0.00 0.00 59.98 60.08 1upg h ARG 41 Cb 0.17 -0.21 -0.02 0.00 0.08 0.00 0.00 29.97 29.99 1upg h ARG 41 CO -0.19 0.65 0.11 -0.09 -1.07 0.00 0.00 179.97 179.37 1upg h ARG 42 N 0.97 0.97 -0.59 0.04 2.43 -0.75 -1.29 114.38 116.16 1upg h ARG 42 Ca 0.26 -0.25 -0.07 0.00 -0.81 0.00 0.00 59.98 59.11 1upg h ARG 42 Cb -0.08 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.33 1upg h ARG 42 CO -0.05 0.91 0.10 -0.07 -1.51 0.00 0.00 179.97 179.35 1upg h LEU 43 N 0.87 0.90 -0.30 3.80 3.38 -0.02 -1.81 115.31 122.13 1upg h LEU 43 Ca 0.18 -0.20 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 1upg h LEU 43 Cb 0.40 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1upg h LEU 43 CO 0.01 0.90 -0.01 0.58 0.09 0.00 0.00 178.44 180.01 1upg h VAL 44 N 0.90 1.26 -0.95 1.22 2.07 -0.88 -0.68 116.25 119.19 1upg h VAL 44 Ca 0.18 -0.97 0.03 0.00 0.82 0.00 0.00 66.70 66.76 1upg h VAL 44 Cb 0.39 1.30 -0.05 0.00 -1.52 0.00 0.00 31.29 31.40 1upg h VAL 44 CO 0.01 0.31 0.62 -0.08 0.02 0.00 0.00 177.57 178.45 1upg h GLU 45 N 0.33 1.17 -0.19 1.57 4.81 -1.04 0.21 114.58 121.42 1upg h GLU 45 Ca 0.08 -0.07 -0.02 0.00 -0.13 0.00 0.00 59.36 59.22 1upg h GLU 45 Cb 0.46 -0.26 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1upg h GLU 45 CO 0.02 0.77 0.04 -0.22 -0.73 0.00 0.00 179.01 178.90 1upg h LYS 46 N 1.20 0.31 -0.43 1.92 1.63 -1.18 -0.85 116.57 119.17 1upg h LYS 46 Ca 0.37 -0.08 -0.04 0.00 -0.85 0.00 0.00 60.65 60.05 1upg h LYS 46 Cb -0.01 -0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 31.56 1upg h LYS 46 CO -0.12 0.45 0.09 0.00 -3.45 0.00 0.00 179.45 176.42 1upg h ALA 47 N 0.85 1.36 -0.06 5.00 0.00 -0.67 -1.58 119.26 124.16 1upg h ALA 47 Ca 0.06 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1upg h ALA 47 Cb 0.28 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1upg h ALA 47 CO 0.00 0.46 0.02 -0.44 0.00 0.00 0.00 179.25 179.29 1upg h ASP 48 N 0.63 0.08 -0.28 0.00 3.32 -0.43 -1.06 116.42 118.67 1upg h ASP 48 Ca 0.14 -0.16 0.03 0.00 0.02 0.00 0.00 57.03 57.06 1upg h ASP 48 Cb 0.26 -0.02 -0.03 0.00 0.22 0.00 0.00 39.33 39.76 1upg h ASP 48 CO -0.00 0.22 0.11 -0.08 -1.72 0.00 0.00 179.24 177.77 1upg h GLU 49 N -0.06 0.23 -0.44 3.56 4.81 -0.55 -1.55 114.58 120.58 1upg h GLU 49 Ca 0.02 -0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 59.16 1upg h GLU 49 Cb 0.16 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.47 1upg h GLU 49 CO -0.00 0.15 -0.02 -0.07 -0.73 0.00 0.00 179.01 178.34 1upg h LEU 50 N 0.24 0.70 -0.80 1.64 3.38 -1.28 -2.26 115.31 116.92 1upg h LEU 50 Ca 0.12 -0.17 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 1upg h LEU 50 Cb 0.08 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 1upg h LEU 50 CO -0.12 0.78 -0.03 0.15 0.09 0.00 0.00 178.44 179.31 1upg h PHE 51 N 0.68 0.94 0.00 1.13 3.57 -0.88 -2.68 116.94 119.70 1upg h PHE 51 Ca 0.13 -0.15 -0.10 0.00 3.53 0.00 0.00 57.97 61.38 1upg h PHE 51 Cb 0.45 -0.25 -0.01 0.00 2.79 0.00 0.00 35.95 38.93 1upg h PHE 51 CO 0.02 0.87 -0.47 1.96 -2.23 0.00 0.00 178.31 178.46 1upg h GLN 52 N 0.80 0.00 -0.00 1.11 1.08 -1.01 -1.19 115.11 115.90 1upg h GLN 52 Ca 0.15 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.35 1upg h GLN 52 Cb 0.52 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.95 1upg h GLN 52 CO 0.03 0.47 -0.12 0.00 -0.95 0.00 0.00 178.83 178.26 1upg n ALA 53 N -2.43 2.76 -1.77 3.87 0.00 -0.88 -4.85 120.51 117.21 1upg n ALA 53 Ca -0.01 -0.25 -0.39 0.00 0.00 0.00 0.00 53.44 52.79 1upg n ALA 53 Cb 0.50 -1.34 -0.01 0.00 0.00 0.00 0.00 19.45 18.59 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 -2.58 4.24 0.51 0.00 1.43 -0.45 -4.99 118.68 116.84 1upg s LEU 54 Ca 0.26 2.51 -0.21 0.00 -1.03 0.00 0.00 54.13 55.65 1upg s LEU 54 Cb 0.20 -3.91 -0.08 0.00 0.03 0.00 0.00 46.19 42.42 1upg s LEU 54 CO 0.50 -0.71 0.95 -2.65 0.23 0.00 0.00 176.35 174.67 1upg n PRO 55 N 0.23 1.11 -0.34 1.29 -0.02 -1.26 -4.79 135.00 131.22 1upg n PRO 55 Ca 0.03 0.41 0.17 0.00 -2.02 0.00 0.00 63.50 62.09 1upg n PRO 55 Cb 0.45 -2.07 0.37 0.00 -0.02 0.00 0.00 33.50 32.23 1upg n PRO 55 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1upg h GLU 56 N 1.00 0.54 -0.50 -0.52 4.57 -1.96 0.21 114.58 117.92 1upg h GLU 56 Ca -0.46 -0.03 0.01 0.00 -1.18 0.00 0.00 59.36 57.69 1upg h GLU 56 Cb 1.35 -0.12 -0.03 0.00 -0.16 0.00 0.00 28.75 29.80 1upg h GLU 56 CO 0.53 0.35 0.33 1.79 -1.18 0.00 0.00 179.01 180.84 1upg h THR 57 N 0.55 1.11 0.00 0.32 1.35 -1.96 -1.01 112.91 113.28 1upg h THR 57 Ca 0.63 -0.23 -0.19 0.00 -0.55 0.00 0.00 66.41 66.08 1upg h THR 57 Cb 1.20 0.40 -0.03 0.00 -1.73 0.00 0.00 68.15 67.99 1upg h THR 57 CO -0.48 0.12 -0.91 1.88 -0.25 0.00 0.00 175.52 175.88 1upg h TYR 58 N 0.66 0.00 -0.39 4.73 -1.99 -1.17 -1.42 116.97 117.39 1upg h TYR 58 Ca 0.19 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.84 1upg h TYR 58 Cb -0.04 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.67 1upg h TYR 58 CO -0.00 0.91 -0.06 0.87 -0.00 0.00 0.00 178.16 179.87 1upg h LYS 59 N 0.00 0.65 -0.01 4.88 1.57 -0.75 -2.94 116.57 119.97 1upg h LYS 59 Ca -0.01 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.59 1upg h LYS 59 Cb 1.60 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.84 1upg h LYS 59 CO 0.12 0.71 -0.12 0.25 -0.57 0.00 0.00 179.45 179.84 1upg n THR 60 N -4.21 0.00 -0.84 -0.16 -2.24 -0.81 -4.93 114.28 101.09 1upg n THR 60 Ca 0.01 -0.22 0.00 0.00 -2.27 0.00 0.00 64.05 61.58 1upg n THR 60 Cb 0.31 0.54 0.00 0.00 -2.10 0.00 0.00 70.33 69.08 1upg n THR 60 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1upg n GLY 61 N 1.26 0.71 0.35 3.38 0.00 -1.11 -4.91 105.19 104.86 1upg n GLY 61 Ca 0.16 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.14 1upg n GLY 61 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1upg h GLN 62 N 2.16 1.14 -5.67 1.61 4.20 -1.56 -3.44 115.11 113.55 1upg h GLN 62 Ca 0.00 -0.15 -0.48 0.00 0.06 0.00 0.00 58.65 58.08 1upg h GLN 62 Cb 0.00 -0.21 -0.14 0.00 0.30 0.00 0.00 27.48 27.42 1upg h GLN 62 CO 0.00 0.86 -0.74 0.00 -0.67 0.00 0.00 178.83 178.28 1upg s ALA 63 N -5.68 2.13 0.14 3.87 0.00 -0.69 -5.01 121.76 116.52 1upg s ALA 63 Ca -0.12 -1.69 -0.24 0.00 0.00 0.00 0.00 51.96 49.91 1upg s ALA 63 Cb 0.17 -0.11 0.07 0.00 0.00 0.00 0.00 23.12 23.24 1upg s ALA 63 CO 0.82 0.10 0.64 0.00 0.00 0.00 0.00 175.76 177.32 1upg n GLY 65 N -0.36 1.02 0.00 0.00 0.00 -1.26 -5.10 105.19 99.49 1upg n GLY 65 Ca -0.16 -1.94 0.00 0.00 0.00 0.00 0.00 46.02 43.92 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 1.51 0.17 0.23 -0.02 0.00 -1.26 -4.31 105.19 101.51 1upg n GLY 66 Ca 0.00 -1.75 -0.04 0.00 0.00 0.00 0.00 46.02 44.23 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 0.59 -0.10 1.61 0.11 -2.00 0.28 132.00 132.50 1upg h PRO 67 Ca 0.00 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 66.07 1upg h PRO 67 Cb 0.00 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 30.97 1upg h PRO 67 CO 0.00 0.39 0.06 0.37 -0.21 0.00 0.00 178.00 178.61 1upg h GLN 68 N 0.61 0.14 -0.81 1.05 4.15 -2.00 -1.19 115.11 117.05 1upg h GLN 68 Ca 0.24 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.64 1upg h GLN 68 Cb 0.11 -0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.73 1upg h GLN 68 CO -0.14 0.13 0.46 1.25 -1.93 0.00 0.00 178.83 178.60 1upg h HIS 69 N 0.11 1.10 -0.92 3.99 2.76 -1.69 -2.62 115.15 117.88 1upg h HIS 69 Ca 0.04 -0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.18 1upg h HIS 69 Cb 0.02 -0.36 -0.04 0.00 1.55 0.00 0.00 27.41 28.59 1upg h HIS 69 CO -0.06 0.76 0.54 0.82 -1.30 0.00 0.00 177.93 178.69 1upg h ILE 70 N 1.13 1.25 -0.74 6.26 2.04 -0.74 -0.49 117.51 126.22 1upg h ILE 70 Ca 0.29 -0.57 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1upg h ILE 70 Cb 0.00 -0.03 -0.04 0.00 -0.74 0.00 0.00 36.82 36.02 1upg h ILE 70 CO -0.05 0.27 0.46 -0.09 0.00 0.00 0.00 178.15 178.74 1upg h ARG 71 N 1.27 0.99 -0.32 2.37 2.43 -0.94 0.21 114.38 120.39 1upg h ARG 71 Ca 0.33 -0.08 -0.11 0.00 -0.81 0.00 0.00 59.98 59.31 1upg h ARG 71 Cb -0.04 -0.21 -0.01 0.00 -0.42 0.00 0.00 29.97 29.29 1upg h ARG 71 CO -0.06 0.68 -0.23 -0.92 -1.51 0.00 0.00 179.97 177.93 1upg h TYR 72 N 1.01 0.85 -0.86 2.20 3.20 -1.03 -2.07 116.97 120.27 1upg h TYR 72 Ca 0.27 -0.23 0.01 0.00 3.14 0.00 0.00 58.73 61.92 1upg h TYR 72 Cb -0.06 -0.19 -0.04 0.00 1.54 0.00 0.00 36.73 37.98 1upg h TYR 72 CO 0.00 0.97 0.57 0.82 -1.64 0.00 0.00 178.16 178.88 1upg h ILE 73 N 0.48 1.21 -0.60 1.81 2.04 -0.57 -0.67 117.51 121.21 1upg h ILE 73 Ca 0.06 -0.40 -0.05 0.00 1.00 0.00 0.00 64.86 65.48 1upg h ILE 73 Cb 0.79 -0.04 -0.03 0.00 -0.74 0.00 0.00 36.82 36.80 1upg h ILE 73 CO 0.06 0.21 0.19 -0.33 0.00 0.00 0.00 178.15 178.28 1upg h GLU 74 N 1.15 0.93 -0.69 2.37 5.08 -0.92 -0.27 114.58 122.23 1upg h GLU 74 Ca 0.32 -0.20 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 1upg h GLU 74 Cb -0.11 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 28.97 1upg h GLU 74 CO -0.08 0.83 0.41 0.00 -1.00 0.00 0.00 179.01 179.17 1upg h ALA 75 N 1.06 0.88 -0.44 3.43 0.00 -0.91 -1.93 119.26 121.34 1upg h ALA 75 Ca 0.19 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 1upg h ALA 75 Cb 0.28 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1upg h ALA 75 CO -0.01 0.37 -0.14 0.77 0.00 0.00 0.00 179.25 180.24 1upg h SER 76 N 0.95 0.83 -0.82 0.00 0.02 -0.58 -2.81 113.55 111.13 1upg h SER 76 Ca 0.25 -0.27 -0.01 0.00 -0.84 0.00 0.00 61.79 60.92 1upg h SER 76 Cb -0.01 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.27 1upg h SER 76 CO -0.04 0.98 0.48 0.40 -1.14 0.00 0.00 176.83 177.50 1upg h ILE 77 N 0.74 1.23 0.00 3.27 2.04 -0.80 -0.49 117.51 123.51 1upg h ILE 77 Ca 0.12 -0.53 0.00 0.00 1.00 0.00 0.00 64.86 65.44 1upg h ILE 77 Cb 0.65 0.10 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1upg h ILE 77 CO 0.05 0.25 0.00 1.21 0.00 0.00 0.00 178.15 179.66 1upg n GLU 78 N -4.44 0.23 0.00 2.37 2.13 -0.75 -0.86 120.64 119.33 1upg n GLU 78 Ca 0.08 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.90 1upg n GLU 78 Cb 0.07 -1.24 0.00 0.00 0.27 0.00 0.00 31.44 30.54 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 0.61 0.00 -0.17 4.31 8.25 -0.19 -1.63 115.22 126.40 1upg n HIS 80 Ca 0.00 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.41 1upg n HIS 80 Cb 0.08 0.00 0.04 0.00 1.12 0.00 0.00 29.99 31.24 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 0.66 0.00 -1.41 0.00 -1.25 -1.69 119.26 115.56 1upg h ALA 81 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1upg h ALA 81 Cb 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.66 1upg h ALA 81 CO 0.00 -0.01 0.00 0.94 0.00 0.00 0.00 179.25 180.18 1upg n GLN 82 N -4.82 0.05 0.00 0.00 -0.06 -0.65 -2.54 117.38 109.37 1upg n GLN 82 Ca 0.04 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.04 1upg n GLN 82 Cb 0.09 -1.38 0.00 0.00 -4.06 0.00 0.00 30.24 24.89 1upg n GLN 82 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 1upg n SER 84 N 0.87 0.00 -0.15 1.69 2.88 -0.64 -0.71 113.62 117.57 1upg n SER 84 Ca 0.00 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.45 1upg n SER 84 Cb 0.02 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.48 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 0.55 -0.17 -1.46 0.00 -1.78 -2.36 119.26 114.05 1upg h ALA 85 Ca 0.00 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1upg h ALA 85 Cb 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1upg h ALA 85 CO 0.00 0.22 0.06 1.25 0.00 0.00 0.00 179.25 180.78 1upg h LEU 86 N 0.54 0.24 -1.38 0.00 5.85 -1.21 -0.79 115.31 118.56 1upg h LEU 86 Ca 0.13 -0.18 0.11 0.00 0.84 0.00 0.00 57.88 58.78 1upg h LEU 86 Cb 0.30 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.21 1upg h LEU 86 CO -0.00 0.35 0.52 0.78 -0.34 0.00 0.00 178.44 179.74 1upg h ASN 87 N 0.11 0.61 -0.76 1.25 -0.26 -1.80 -1.45 115.58 113.28 1upg h ASN 87 Ca 0.06 0.02 -0.06 0.00 -0.56 0.00 0.00 56.30 55.76 1upg h ASN 87 Cb 0.19 -0.11 -0.03 0.00 -1.06 0.00 0.00 38.32 37.31 1upg h ASN 87 CO -0.00 0.35 0.26 0.74 -1.06 0.00 0.00 177.43 177.72 1upg h THR 88 N 0.67 1.26 -0.51 2.81 2.02 -0.82 -2.45 112.91 115.91 1upg h THR 88 Ca 0.37 -0.89 -0.04 0.00 0.77 0.00 0.00 66.41 66.62 1upg h THR 88 Cb 0.53 0.40 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 1upg h THR 88 CO -0.14 0.36 0.14 -0.07 0.37 0.00 0.00 175.52 176.18 1upg h LEU 89 N 1.13 0.70 -0.42 2.58 3.38 -0.17 -1.18 115.31 121.33 1upg h LEU 89 Ca 0.25 -0.11 -0.05 0.00 0.09 0.00 0.00 57.88 58.06 1upg h LEU 89 Cb 0.29 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1upg h LEU 89 CO -0.01 0.67 0.08 1.88 0.09 0.00 0.00 178.44 181.16 1upg h TYR 90 N 0.74 0.73 -0.83 1.13 0.05 -0.92 0.24 116.97 118.11 1upg h TYR 90 Ca 0.17 -0.10 -0.02 0.00 0.05 0.00 0.00 58.73 58.83 1upg h TYR 90 Cb 0.24 -0.20 -0.04 0.00 1.01 0.00 0.00 36.73 37.74 1upg h TYR 90 CO 0.01 0.70 0.45 0.77 -1.05 0.00 0.00 178.16 179.04 1upg h SER 91 N 0.55 1.04 -0.02 3.88 0.02 -0.94 0.34 113.55 118.43 1upg h SER 91 Ca 0.13 -0.09 -0.14 0.00 -0.84 0.00 0.00 61.79 60.85 1upg h SER 91 Cb 0.35 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 62.63 1upg h SER 91 CO 0.01 0.84 -0.52 0.40 -1.14 0.00 0.00 176.83 176.42 1upg h ILE 92 N 1.17 1.44 -0.34 3.27 2.04 -0.87 -3.25 117.51 120.97 1upg h ILE 92 Ca 0.29 -2.01 -0.05 0.00 1.00 0.00 0.00 64.86 64.10 1upg h ILE 92 Cb 0.04 2.56 -0.02 0.00 -0.74 0.00 0.00 36.82 38.66 1upg h ILE 92 CO -0.05 0.58 0.01 0.25 0.00 0.00 0.00 178.15 178.94 1upg h LEU 93 N -0.14 0.48 0.00 1.44 5.85 -0.47 -3.47 115.31 119.00 1upg h LEU 93 Ca -0.06 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.57 1upg h LEU 93 Cb 1.23 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.13 1upg h LEU 93 CO 0.10 0.54 0.00 0.61 -0.34 0.00 0.00 178.44 179.36 1upg n GLY 94 N -0.91 0.56 3.47 3.75 0.00 0.12 -5.05 105.19 107.14 1upg n GLY 94 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.30 -0.49 -0.29 1.61 -0.12 -1.03 -4.99 117.98 110.37 1upg s PHE 95 Ca 0.00 0.44 -0.18 0.00 -0.05 0.00 0.00 56.93 57.14 1upg s PHE 95 Cb 0.00 0.52 -0.02 0.00 -0.63 0.00 0.00 43.02 42.89 1upg s PHE 95 CO 0.00 -0.69 0.52 0.42 -0.05 0.00 0.00 175.22 175.42 1upg s ILE 96 N -2.98 5.04 0.60 -4.49 1.01 -1.26 -4.66 121.20 114.45 1upg s ILE 96 Ca 0.00 0.74 -0.17 0.00 0.00 0.00 0.00 60.65 61.21 1upg s ILE 96 Cb -0.01 -3.88 -0.03 0.00 0.01 0.00 0.00 42.46 38.55 1upg s ILE 96 CO -0.07 -0.01 1.12 -2.16 0.00 0.00 0.00 174.94 173.82 1upg s PRO 97 N 2.36 3.08 -0.16 2.79 0.04 -1.26 -4.97 135.00 136.89 1upg s PRO 97 Ca 0.21 1.52 -0.29 0.00 0.04 0.00 0.00 61.00 62.48 1upg s PRO 97 Cb -0.15 -1.98 -0.02 0.00 0.04 0.00 0.00 34.50 32.39 1upg s PRO 97 CO 0.11 -1.05 1.34 0.21 0.04 0.00 0.00 177.00 177.65 1upg s LYS 98 N -3.66 4.19 -0.09 4.56 2.20 -1.26 -5.02 119.74 120.66 1upg s LYS 98 Ca 0.70 1.73 0.02 0.00 -0.36 0.00 0.00 55.97 58.06 1upg s LYS 98 Cb -0.23 -3.82 0.01 0.00 -1.51 0.00 0.00 37.83 32.29 1upg s LYS 98 CO 0.34 -0.77 -0.13 0.08 -0.36 0.00 0.00 175.35 174.50 1upg s VAL 99 N 3.69 1.33 0.14 4.02 1.01 -1.26 -5.12 120.40 124.22 1upg s VAL 99 Ca 0.58 -0.55 -0.30 0.00 0.00 0.00 0.00 61.98 61.71 1upg s VAL 99 Cb -0.24 -1.23 -0.08 0.00 0.00 0.00 0.00 36.38 34.84 1upg s VAL 99 CO 0.18 0.41 1.26 -0.69 0.00 0.00 0.00 175.10 176.26 1upg s VAL 100 N 0.95 3.56 0.10 2.92 1.01 -1.26 -5.02 120.40 122.65 1upg s VAL 100 Ca -0.08 1.21 0.05 0.00 0.00 0.00 0.00 61.98 63.16 1upg s VAL 100 Cb -0.15 -3.77 -0.04 0.00 0.00 0.00 0.00 36.38 32.42 1upg s VAL 100 CO -0.00 0.15 -0.01 -0.69 0.00 0.00 0.00 175.10 174.54 1upg s VAL 101 N 0.49 3.91 0.00 2.92 1.01 -1.26 -5.12 120.40 122.35 1upg s VAL 101 Ca 0.57 -1.06 0.00 0.00 0.00 0.00 0.00 61.98 61.50 1upg s VAL 101 Cb -0.33 -2.87 0.00 0.00 0.00 0.00 0.00 36.38 33.17 1upg s VAL 101 CO 0.34 0.10 0.00 -0.46 0.00 0.00 0.00 175.10 175.08