#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uel n GLN 2 N 0.00 3.41 -1.85 2.12 3.00 -1.26 -1.00 117.38 121.81 1uel n GLN 2 Ca 0.00 -3.89 -0.42 0.00 -0.01 0.00 0.00 57.00 52.68 1uel n GLN 2 Cb 0.00 -2.98 -0.02 0.00 0.00 0.00 0.00 30.24 27.24 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1uel s VAL 3 N 1.16 2.28 0.14 5.09 1.01 -0.69 -4.52 120.40 124.87 1uel s VAL 3 Ca 0.41 0.22 -0.30 0.00 0.00 0.00 0.00 61.98 62.32 1uel s VAL 3 Cb -0.03 -3.14 -0.06 0.00 0.00 0.00 0.00 36.38 33.15 1uel s VAL 3 CO -0.00 0.03 0.96 -0.89 0.00 0.00 0.00 175.10 175.19 1uel s THR 4 N 0.35 4.41 0.09 3.92 2.01 -1.24 -0.94 115.64 124.25 1uel s THR 4 Ca 0.65 2.08 0.06 0.00 0.31 0.00 0.00 61.69 64.78 1uel s THR 4 Cb -0.46 -4.32 -0.04 0.00 0.01 0.00 0.00 72.50 67.68 1uel s THR 4 CO 0.42 0.36 -0.05 -0.76 -0.69 0.00 0.00 174.62 173.89 1uel s LEU 5 N -0.25 3.25 -0.00 4.42 2.01 0.28 -0.62 118.68 127.75 1uel s LEU 5 Ca 0.46 -0.27 0.00 0.00 0.01 0.00 0.00 54.13 54.33 1uel s LEU 5 Cb -0.24 -2.00 0.00 0.00 0.01 0.00 0.00 46.19 43.96 1uel s LEU 5 CO 0.30 0.18 -0.01 -0.75 1.01 0.00 0.00 176.35 177.08 1uel s LYS 6 N -2.21 0.11 0.36 1.70 2.20 -0.47 -1.88 119.74 119.55 1uel s LYS 6 Ca 0.23 -0.04 0.07 0.00 -0.36 0.00 0.00 55.97 55.88 1uel s LYS 6 Cb -0.11 -0.12 -0.01 0.00 -1.51 0.00 0.00 37.83 36.08 1uel s LYS 6 CO 0.15 0.02 0.43 0.95 -0.36 0.00 0.00 175.35 176.54 1uel s THR 7 N 0.03 3.58 -0.66 3.43 -4.23 -0.12 -1.37 115.64 116.30 1uel s THR 7 Ca -0.00 -1.14 0.22 0.00 -1.18 0.00 0.00 61.69 59.59 1uel s THR 7 Cb -0.01 -3.23 0.23 0.00 1.34 0.00 0.00 72.50 70.82 1uel s THR 7 CO -0.00 -0.12 1.68 0.18 -0.54 0.00 0.00 174.62 175.82 1uel n LEU 8 N -1.59 0.51 -0.32 4.79 4.77 -1.25 -1.55 117.00 122.36 1uel n LEU 8 Ca 0.01 0.61 0.07 0.00 -0.03 0.00 0.00 56.01 56.67 1uel n LEU 8 Cb 0.59 -0.52 0.31 0.00 -2.33 0.00 0.00 43.42 41.47 1uel n LEU 8 CO 0.42 -0.41 0.72 0.00 -1.33 0.00 0.00 177.39 176.79 1uel n GLN 9 N -2.05 1.41 -2.14 3.23 6.02 -1.26 -4.93 117.38 117.67 1uel n GLN 9 Ca 0.03 -0.63 -0.19 0.00 -0.01 0.00 0.00 57.00 56.20 1uel n GLN 9 Cb 0.25 -1.27 -0.03 0.00 1.02 0.00 0.00 30.24 30.22 1uel n GLN 9 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1uel n GLN 10 N -0.09 -1.48 -3.09 -1.09 6.02 -0.60 -5.03 117.38 112.02 1uel n GLN 10 Ca 0.12 1.01 -0.29 0.00 -0.01 0.00 0.00 57.00 57.82 1uel n GLN 10 Cb 0.19 -5.51 -0.03 0.00 1.02 0.00 0.00 30.24 25.91 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 1uel s GLN 11 N -4.58 3.70 0.02 -1.09 -0.21 -1.26 -4.86 119.66 111.37 1uel s GLN 11 Ca 0.00 0.22 0.02 0.00 0.02 0.00 0.00 55.36 55.62 1uel s GLN 11 Cb 0.00 -2.52 -0.02 0.00 1.00 0.00 0.00 33.01 31.47 1uel s GLN 11 CO 0.00 0.09 -0.06 0.95 -2.12 0.00 0.00 175.29 174.14 1uel s THR 12 N -2.24 0.45 0.00 -0.19 -4.23 -1.26 -0.95 115.64 107.22 1uel s THR 12 Ca 0.47 -0.72 0.00 0.00 -1.18 0.00 0.00 61.69 60.26 1uel s THR 12 Cb -0.10 -0.47 0.00 0.00 1.34 0.00 0.00 72.50 73.26 1uel s THR 12 CO 0.31 -0.20 0.00 2.22 -0.54 0.00 0.00 174.62 176.41 1uel n PHE 13 N 2.06 -0.49 -4.10 3.99 -1.74 -0.79 -5.01 117.46 111.38 1uel n PHE 13 Ca -0.19 0.00 -0.15 0.00 -0.56 0.00 0.00 57.45 56.55 1uel n PHE 13 Cb 0.56 0.00 -0.12 0.00 1.52 0.00 0.00 39.48 41.45 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 -0.56 0.00 0.00 176.76 174.61 1uel s LYS 14 N -1.78 0.63 -0.17 3.97 0.00 -1.26 -0.56 119.74 120.57 1uel s LYS 14 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 55.97 55.15 1uel s LYS 14 Cb 0.00 -0.48 0.04 0.00 0.00 0.00 0.00 37.83 37.39 1uel s LYS 14 CO 0.00 0.10 -0.08 0.42 0.00 0.00 0.00 175.35 175.79 1uel s ILE 15 N -1.34 1.35 -0.62 3.79 -1.09 -0.11 -4.92 121.20 118.26 1uel s ILE 15 Ca -0.07 -0.75 -0.27 0.00 -2.23 0.00 0.00 60.65 57.32 1uel s ILE 15 Cb -0.10 -1.45 0.00 0.00 -1.58 0.00 0.00 42.46 39.33 1uel s ILE 15 CO 0.01 0.19 1.56 -0.62 -1.23 0.00 0.00 174.94 174.85 1uel s ASP 16 N 1.53 5.80 0.09 3.58 2.15 -1.26 -1.70 116.67 126.87 1uel s ASP 16 Ca 0.01 0.15 0.09 0.00 0.43 0.00 0.00 52.55 53.23 1uel s ASP 16 Cb -0.15 -2.54 -0.04 0.00 -0.30 0.00 0.00 42.92 39.89 1uel s ASP 16 CO -0.08 -2.00 -0.23 -0.51 -0.17 0.00 0.00 175.17 172.18 1uel s ILE 17 N 7.14 2.47 -0.30 4.11 1.10 -0.17 -4.82 121.20 130.73 1uel s ILE 17 Ca 0.54 -1.53 -0.29 0.00 -0.51 0.00 0.00 60.65 58.87 1uel s ILE 17 Cb -0.11 -2.07 -0.00 0.00 0.15 0.00 0.00 42.46 40.43 1uel s ILE 17 CO 0.21 0.19 1.35 -1.81 -2.11 0.00 0.00 174.94 172.77 1uel s ASP 18 N -1.81 6.60 0.54 4.50 1.01 -1.26 -0.74 116.67 125.51 1uel s ASP 18 Ca 0.15 1.22 0.32 0.00 0.71 0.00 0.00 52.55 54.95 1uel s ASP 18 Cb -0.10 -2.54 1.30 0.00 1.01 0.00 0.00 42.92 42.58 1uel s ASP 18 CO 0.06 -1.13 1.96 1.55 0.21 0.00 0.00 175.17 177.82 1uel h PRO 19 N 9.60 0.00 0.00 8.23 0.13 -1.98 -2.14 132.00 145.84 1uel h PRO 19 Ca -0.27 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.85 1uel h PRO 19 Cb 1.11 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.23 1uel h PRO 19 CO 1.03 0.03 -0.02 0.93 -0.23 0.00 0.00 178.00 179.74 1uel h GLU 20 N 0.00 0.00 -7.71 0.86 5.08 -1.99 -3.29 114.58 107.52 1uel h GLU 20 Ca -0.00 0.00 -0.45 0.00 -1.00 0.00 0.00 59.36 57.91 1uel h GLU 20 Cb 0.55 0.00 0.15 0.00 0.50 0.00 0.00 28.75 29.95 1uel h GLU 20 CO 0.00 0.02 0.37 -1.21 -1.00 0.00 0.00 179.01 177.20 1uel s GLU 21 N -3.54 0.75 0.59 2.33 0.41 -0.81 -4.89 118.70 113.54 1uel s GLU 21 Ca 0.03 -0.57 0.03 0.00 -0.41 0.00 0.00 54.97 54.04 1uel s GLU 21 Cb 0.08 -1.93 0.07 0.00 -1.78 0.00 0.00 34.13 30.57 1uel s GLU 21 CO 0.58 -2.29 0.82 0.95 -0.49 0.00 0.00 175.26 174.83 1uel s THR 22 N -3.78 2.48 0.46 3.63 -4.23 -1.26 -2.86 115.64 110.08 1uel s THR 22 Ca 0.73 -0.72 0.11 0.00 -1.18 0.00 0.00 61.69 60.63 1uel s THR 22 Cb -0.04 -2.75 0.27 0.00 1.34 0.00 0.00 72.50 71.32 1uel s THR 22 CO 0.52 0.00 2.10 0.58 -0.54 0.00 0.00 174.62 177.27 1uel h VAL 23 N -0.03 1.05 -0.89 2.29 2.07 -1.30 -1.45 116.25 117.98 1uel h VAL 23 Ca -0.38 -0.10 0.01 0.00 0.82 0.00 0.00 66.70 67.04 1uel h VAL 23 Cb 1.28 0.72 -0.04 0.00 -1.52 0.00 0.00 31.29 31.73 1uel h VAL 23 CO 0.46 0.05 0.59 0.50 0.02 0.00 0.00 177.57 179.20 1uel h LYS 24 N 0.30 1.18 -0.37 1.57 3.64 -1.39 -1.90 116.57 119.59 1uel h LYS 24 Ca 0.09 -0.07 -0.08 0.00 -1.27 0.00 0.00 60.65 59.32 1uel h LYS 24 Cb -0.01 -0.27 -0.02 0.00 -0.41 0.00 0.00 32.23 31.53 1uel h LYS 24 CO -0.02 0.78 -0.10 0.00 -2.27 0.00 0.00 179.45 177.84 1uel h ALA 25 N 1.44 1.14 0.34 5.00 0.00 -1.56 -0.51 119.26 125.11 1uel h ALA 25 Ca 0.33 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1uel h ALA 25 Cb -0.14 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1uel h ALA 25 CO -0.07 0.54 -0.27 1.25 0.00 0.00 0.00 179.25 180.70 1uel h LEU 26 N 0.58 -0.71 -0.79 0.00 5.85 -1.07 -1.35 115.31 117.83 1uel h LEU 26 Ca 0.11 0.06 0.17 0.00 0.84 0.00 0.00 57.88 59.05 1uel h LEU 26 Cb 0.52 0.23 -0.11 0.00 0.37 0.00 0.00 40.66 41.67 1uel h LEU 26 CO 0.03 -0.41 0.28 0.11 -0.34 0.00 0.00 178.44 178.12 1uel h LYS 27 N -0.61 0.37 -0.21 1.25 1.57 -1.20 -0.96 116.57 116.77 1uel h LYS 27 Ca -0.02 -0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.79 1uel h LYS 27 Cb 0.54 -0.08 -0.07 0.00 0.08 0.00 0.00 32.23 32.70 1uel h LYS 27 CO -0.01 0.25 -0.27 1.49 -0.57 0.00 0.00 179.45 180.33 1uel h GLU 28 N 0.38 -0.29 -0.20 3.15 4.57 -0.80 0.29 114.58 121.68 1uel h GLU 28 Ca 0.45 0.02 -0.12 0.00 -1.18 0.00 0.00 59.36 58.53 1uel h GLU 28 Cb 0.75 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.40 1uel h GLU 28 CO -0.47 -0.19 -0.38 -0.22 -1.18 0.00 0.00 179.01 176.57 1uel h LYS 29 N -0.30 0.44 -0.07 1.92 1.63 -0.35 -0.15 116.57 119.70 1uel h LYS 29 Ca 0.12 -0.21 -0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1uel h LYS 29 Cb 0.49 -0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.11 1uel h LYS 29 CO -0.38 0.76 0.03 0.82 -3.45 0.00 0.00 179.45 177.23 1uel h ILE 30 N 0.37 1.13 -0.78 2.00 2.04 -1.09 -0.86 117.51 120.33 1uel h ILE 30 Ca 0.04 -0.39 0.03 0.00 1.00 0.00 0.00 64.86 65.53 1uel h ILE 30 Cb 0.84 1.27 -0.05 0.00 -0.74 0.00 0.00 36.82 38.15 1uel h ILE 30 CO 0.07 0.11 0.50 -0.08 0.00 0.00 0.00 178.15 178.75 1uel h GLU 31 N -0.04 0.95 0.06 2.37 4.81 -0.66 0.30 114.58 122.37 1uel h GLU 31 Ca 0.02 -0.06 0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1uel h GLU 31 Cb 0.15 -0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 1uel h GLU 31 CO -0.00 0.63 -0.08 1.03 -0.73 0.00 0.00 179.01 179.85 1uel h SER 32 N 0.97 -0.21 0.31 1.04 0.87 -0.95 -1.22 113.55 114.36 1uel h SER 32 Ca 0.31 0.02 -0.02 0.00 -1.23 0.00 0.00 61.79 60.88 1uel h SER 32 Cb 0.01 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 1uel h SER 32 CO -0.11 -0.12 -0.15 -0.08 -0.53 0.00 0.00 176.83 175.84 1uel h GLU 33 N -0.17 -0.40 0.00 2.24 4.81 -0.85 -3.36 114.58 116.84 1uel h GLU 33 Ca 0.01 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1uel h GLU 33 Cb 0.18 0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.65 1uel h GLU 33 CO -0.04 -0.08 -0.39 0.87 -0.73 0.00 0.00 179.01 178.65 1uel h LYS 34 N -0.92 0.00 0.00 1.92 1.79 -1.06 -3.50 116.57 114.79 1uel h LYS 34 Ca -0.04 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 1uel h LYS 34 Cb 0.51 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1uel h LYS 34 CO 0.07 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.85 1uel n GLY 35 N 1.20 -0.68 0.33 3.86 0.00 -0.47 -4.60 105.19 104.85 1uel n GLY 35 Ca 0.03 -1.30 0.20 0.00 0.00 0.00 0.00 46.02 44.95 1uel n GLY 35 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1uel h LYS 36 N 0.00 0.00 0.00 1.61 3.64 -1.76 -0.07 116.57 119.98 1uel h LYS 36 Ca 0.00 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.35 1uel h LYS 36 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1uel h LYS 36 CO 0.00 0.00 -0.15 -0.44 -2.27 0.00 0.00 179.45 176.59 1uel h ASP 37 N 0.00 0.00 0.00 4.20 3.32 -1.92 -3.22 116.42 118.80 1uel h ASP 37 Ca 0.01 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 56.91 1uel h ASP 37 Cb 0.17 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.70 1uel h ASP 37 CO -0.00 0.15 -1.56 0.00 -1.72 0.00 0.00 179.24 176.11 1uel n ALA 38 N -2.48 1.85 -3.24 3.45 0.00 -0.43 -4.90 120.51 114.76 1uel n ALA 38 Ca -0.02 -0.42 -0.25 0.00 0.00 0.00 0.00 53.44 52.75 1uel n ALA 38 Cb 0.22 0.28 -0.07 0.00 0.00 0.00 0.00 19.45 19.88 1uel n ALA 38 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1uel n PHE 39 N -2.86 0.22 -2.31 0.00 3.01 -0.17 -4.95 117.46 110.40 1uel n PHE 39 Ca -0.18 -3.64 -0.38 0.00 1.01 0.00 0.00 57.45 54.26 1uel n PHE 39 Cb 0.68 -0.35 -0.02 0.00 -0.01 0.00 0.00 39.48 39.78 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1uel s PRO 40 N -1.30 4.03 0.23 -1.08 0.04 -1.21 -3.92 135.00 131.78 1uel s PRO 40 Ca 0.36 1.81 -0.06 0.00 0.04 0.00 0.00 61.00 63.14 1uel s PRO 40 Cb 0.16 -2.63 0.40 0.00 0.04 0.00 0.00 34.50 32.47 1uel s PRO 40 CO -0.10 -0.33 1.71 0.28 0.04 0.00 0.00 177.00 178.59 1uel h VAL 41 N 2.26 0.60 0.00 -0.36 2.07 -1.92 -0.19 116.25 118.71 1uel h VAL 41 Ca -0.49 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 66.90 1uel h VAL 41 Cb 1.23 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 31.25 1uel h VAL 41 CO 0.62 0.06 -0.09 0.00 0.02 0.00 0.00 177.57 178.18 1uel h ALA 42 N 1.55 1.20 0.00 1.67 0.00 -1.98 -3.14 119.26 118.56 1uel h ALA 42 Ca 0.38 -0.08 -0.21 0.00 0.00 0.00 0.00 54.91 55.00 1uel h ALA 42 Cb 0.60 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.33 1uel h ALA 42 CO -0.44 0.12 -2.19 0.41 0.00 0.00 0.00 179.25 177.15 1uel n GLY 43 N -0.61 -0.97 3.75 0.00 0.00 -0.49 -4.99 105.19 101.88 1uel n GLY 43 Ca -0.02 -0.40 -0.41 0.00 0.00 0.00 0.00 46.02 45.19 1uel n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1uel s GLN 44 N -2.88 4.29 -0.03 1.61 -0.21 -0.20 -1.57 119.66 120.67 1uel s GLN 44 Ca -0.09 2.26 0.07 0.00 0.02 0.00 0.00 55.36 57.63 1uel s GLN 44 Cb 0.09 -3.11 -0.02 0.00 1.00 0.00 0.00 33.01 30.97 1uel s GLN 44 CO 0.83 -0.37 -0.25 0.15 -2.12 0.00 0.00 175.29 173.53 1uel s LYS 45 N -0.59 2.28 -0.16 2.91 3.01 -0.02 -4.96 119.74 122.21 1uel s LYS 45 Ca 0.57 -0.92 0.02 0.00 -1.01 0.00 0.00 55.97 54.63 1uel s LYS 45 Cb -0.41 -2.09 0.02 0.00 -1.01 0.00 0.00 37.83 34.33 1uel s LYS 45 CO 0.44 0.49 -0.21 -0.51 0.51 0.00 0.00 175.35 176.08 1uel s LEU 46 N -0.44 2.11 -0.07 3.17 2.01 -1.26 -1.70 118.68 122.49 1uel s LEU 46 Ca 0.05 -0.63 0.02 0.00 0.01 0.00 0.00 54.13 53.58 1uel s LEU 46 Cb -0.11 -1.46 0.02 0.00 0.01 0.00 0.00 46.19 44.64 1uel s LEU 46 CO 0.01 0.03 -0.10 -0.63 1.01 0.00 0.00 176.35 176.66 1uel s ILE 47 N 1.12 1.03 0.02 -0.59 1.09 -0.17 -0.52 121.20 123.18 1uel s ILE 47 Ca 0.01 -0.40 0.02 0.00 -1.10 0.00 0.00 60.65 59.18 1uel s ILE 47 Cb -0.14 -0.97 -0.01 0.00 -1.06 0.00 0.00 42.46 40.28 1uel s ILE 47 CO -0.09 0.34 -0.08 -0.47 -0.10 0.00 0.00 174.94 174.54 1uel s TYR 48 N 0.83 0.68 -1.04 3.97 5.04 -0.43 -1.11 117.35 125.28 1uel s TYR 48 Ca -0.12 -0.28 -0.05 0.00 -2.44 0.00 0.00 57.07 54.17 1uel s TYR 48 Cb -0.15 -0.42 0.04 0.00 0.35 0.00 0.00 41.96 41.79 1uel s TYR 48 CO 0.02 -0.03 0.26 0.00 -1.34 0.00 0.00 175.55 174.46 1uel n ALA 49 N 2.24 -0.97 -1.00 3.97 0.00 -1.26 -0.88 120.51 122.61 1uel n ALA 49 Ca -0.17 0.07 -0.00 0.00 0.00 0.00 0.00 53.44 53.33 1uel n ALA 49 Cb 0.56 -2.03 -0.00 0.00 0.00 0.00 0.00 19.45 17.98 1uel n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1uel n GLY 50 N -0.95 0.45 3.09 0.00 0.00 -1.26 -5.05 105.19 101.48 1uel n GLY 50 Ca -0.05 -0.06 -0.23 0.00 0.00 0.00 0.00 46.02 45.68 1uel n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uel s LYS 51 N -0.32 1.34 -0.02 1.61 1.02 -0.06 -5.13 119.74 118.19 1uel s LYS 51 Ca 0.00 -0.50 -0.30 0.00 0.02 0.00 0.00 55.97 55.19 1uel s LYS 51 Cb 0.00 -1.23 -0.04 0.00 -0.52 0.00 0.00 37.83 36.04 1uel s LYS 51 CO 0.00 0.24 1.18 0.42 -0.92 0.00 0.00 175.35 176.27 1uel s ILE 52 N -0.07 4.24 0.13 2.17 1.01 -1.26 -1.32 121.20 126.09 1uel s ILE 52 Ca 0.00 1.58 -0.31 0.00 0.00 0.00 0.00 60.65 61.93 1uel s ILE 52 Cb -0.08 -4.01 -0.08 0.00 0.01 0.00 0.00 42.46 38.29 1uel s ILE 52 CO 0.01 0.05 1.32 -0.76 0.00 0.00 0.00 174.94 175.55 1uel s LEU 53 N 1.78 4.39 -0.14 2.97 1.43 0.32 -4.97 118.68 124.45 1uel s LEU 53 Ca 0.56 2.28 -0.29 0.00 -1.03 0.00 0.00 54.13 55.65 1uel s LEU 53 Cb -0.26 -3.59 -0.03 0.00 0.03 0.00 0.00 46.19 42.34 1uel s LEU 53 CO 0.25 -0.56 1.40 0.21 0.23 0.00 0.00 176.35 177.88 1uel s ASN 54 N 0.82 6.81 0.35 2.29 2.47 -1.26 -4.79 114.94 121.63 1uel s ASN 54 Ca 0.60 1.83 0.09 0.00 0.42 0.00 0.00 52.86 55.80 1uel s ASN 54 Cb -0.35 -2.54 0.81 0.00 -1.45 0.00 0.00 41.25 37.72 1uel s ASN 54 CO 0.33 -0.86 1.85 -2.24 -3.72 0.00 0.00 177.10 172.46 1uel h ASP 55 N 8.81 0.68 1.42 -4.21 2.03 -1.95 -1.67 116.42 121.53 1uel h ASP 55 Ca -0.31 0.05 0.00 0.00 -0.73 0.00 0.00 57.03 56.04 1uel h ASP 55 Cb 1.13 -0.08 0.00 0.00 -0.83 0.00 0.00 39.33 39.55 1uel h ASP 55 CO 0.97 0.32 -0.16 -0.78 -1.03 0.00 0.00 179.24 178.56 1uel h ASP 56 N 0.70 0.00 -3.78 4.15 3.58 -1.95 -0.63 116.42 118.49 1uel h ASP 56 Ca 0.48 -0.04 -0.48 0.00 0.42 0.00 0.00 57.03 57.40 1uel h ASP 56 Cb 0.78 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.81 1uel h ASP 56 CO -0.24 0.02 0.17 -0.89 -2.88 0.00 0.00 179.24 175.43 1uel s THR 57 N -3.14 4.55 0.57 2.25 2.01 -0.63 -4.86 115.64 116.40 1uel s THR 57 Ca 0.09 1.21 -0.15 0.00 0.31 0.00 0.00 61.69 63.15 1uel s THR 57 Cb 0.11 -3.69 -0.05 0.00 0.01 0.00 0.00 72.50 68.88 1uel s THR 57 CO 0.64 -0.11 1.02 0.00 -0.69 0.00 0.00 174.62 175.47 1uel s ALA 58 N -1.91 2.96 0.34 7.40 0.00 -1.26 -1.73 121.76 127.56 1uel s ALA 58 Ca 0.53 0.17 0.07 0.00 0.00 0.00 0.00 51.96 52.73 1uel s ALA 58 Cb -0.12 -3.14 0.60 0.00 0.00 0.00 0.00 23.12 20.46 1uel s ALA 58 CO 0.18 -0.54 1.82 -0.07 0.00 0.00 0.00 175.76 177.14 1uel h LEU 59 N 0.42 0.32 -2.09 0.00 3.38 -1.61 -2.65 115.31 113.08 1uel h LEU 59 Ca -0.46 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.41 1uel h LEU 59 Cb 1.20 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.86 1uel h LEU 59 CO 0.60 0.54 -0.04 0.11 0.09 0.00 0.00 178.44 179.74 1uel h LYS 60 N 0.30 0.00 0.00 1.13 1.57 -1.86 -2.50 116.57 115.20 1uel h LYS 60 Ca 0.05 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1uel h LYS 60 Cb 0.54 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1uel h LYS 60 CO 0.04 0.04 0.00 0.93 -0.57 0.00 0.00 179.45 179.88 1uel h GLU 61 N 0.00 0.00 -0.02 3.15 4.39 -1.84 -2.41 114.58 117.85 1uel h GLU 61 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1uel h GLU 61 Cb 0.08 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 1uel h GLU 61 CO 0.00 0.00 -0.02 0.66 -1.16 0.00 0.00 179.01 178.49 1uel n TYR 62 N -2.47 0.00 -3.01 4.33 4.01 -0.95 -5.02 117.16 114.06 1uel n TYR 62 Ca 0.01 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.57 1uel n TYR 62 Cb 0.20 0.00 -0.00 0.00 -0.31 0.00 0.00 39.34 39.23 1uel n TYR 62 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 1uel n LYS 63 N 0.64 -2.99 -1.77 -0.72 5.02 -0.91 -4.93 118.16 112.50 1uel n LYS 63 Ca 0.07 0.48 -0.41 0.00 -2.02 0.00 0.00 58.31 56.43 1uel n LYS 63 Cb 0.31 -5.14 0.00 0.00 -0.02 0.00 0.00 35.03 30.19 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 1uel n ILE 64 N -3.66 2.05 -4.41 -0.18 5.41 -1.25 -5.04 119.36 112.28 1uel n ILE 64 Ca -0.06 -0.50 -0.24 0.00 1.00 0.00 0.00 62.75 62.95 1uel n ILE 64 Cb 0.56 -1.95 -0.09 0.00 -0.71 0.00 0.00 39.64 37.45 1uel n ILE 64 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1uel s ASP 65 N -0.16 3.88 0.29 4.38 2.15 -1.26 -4.99 116.67 120.96 1uel s ASP 65 Ca 0.54 -0.88 0.03 0.00 0.43 0.00 0.00 52.55 52.67 1uel s ASP 65 Cb -0.48 -0.47 0.43 0.00 -0.30 0.00 0.00 42.92 42.10 1uel s ASP 65 CO 0.63 0.04 1.72 -0.33 -0.17 0.00 0.00 175.17 177.07 1uel h GLU 66 N 2.30 0.44 0.02 4.34 5.08 -1.97 -3.20 114.58 121.60 1uel h GLU 66 Ca -0.42 -0.17 -0.21 0.00 -1.00 0.00 0.00 59.36 57.55 1uel h GLU 66 Cb 1.25 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.47 1uel h GLU 66 CO 0.58 0.68 -0.94 0.87 -1.00 0.00 0.00 179.01 179.20 1uel h LYS 67 N 0.39 0.25 -7.38 2.33 1.79 -1.97 -3.31 116.57 108.65 1uel h LYS 67 Ca 0.06 -0.29 -0.48 0.00 -2.18 0.00 0.00 60.65 57.75 1uel h LYS 67 Cb 0.68 0.09 0.13 0.00 -1.58 0.00 0.00 32.23 31.55 1uel h LYS 67 CO 0.05 1.02 0.29 -0.80 -1.08 0.00 0.00 179.45 178.94 1uel s ASN 68 N -6.98 3.95 0.10 0.86 0.01 -1.21 -4.95 114.94 106.73 1uel s ASN 68 Ca -0.04 1.35 0.08 0.00 -0.71 0.00 0.00 52.86 53.55 1uel s ASN 68 Cb 0.09 -2.05 -0.04 0.00 0.41 0.00 0.00 41.25 39.66 1uel s ASN 68 CO 0.84 -2.32 -0.14 0.72 -1.51 0.00 0.00 177.10 174.69 1uel s PHE 69 N -3.07 2.64 0.17 2.20 -0.71 -1.26 -3.59 117.98 114.37 1uel s PHE 69 Ca 0.62 -0.21 0.04 0.00 -1.04 0.00 0.00 56.93 56.35 1uel s PHE 69 Cb -0.16 -1.40 -0.04 0.00 -1.21 0.00 0.00 43.02 40.21 1uel s PHE 69 CO 0.55 0.39 0.21 0.54 -1.34 0.00 0.00 175.22 175.58 1uel s VAL 70 N -1.15 4.84 -0.23 -2.49 0.11 0.20 -4.90 120.40 116.79 1uel s VAL 70 Ca 0.19 -0.97 -0.06 0.00 -2.93 0.00 0.00 61.98 58.21 1uel s VAL 70 Cb -0.11 -3.51 -0.02 0.00 -1.53 0.00 0.00 36.38 31.21 1uel s VAL 70 CO 0.11 -0.15 0.03 -0.69 -3.33 0.00 0.00 175.10 171.07 1uel s VAL 71 N -1.81 4.06 -0.14 2.04 1.01 -0.27 -1.36 120.40 123.93 1uel s VAL 71 Ca 0.33 -0.26 -0.05 0.00 0.00 0.00 0.00 61.98 61.99 1uel s VAL 71 Cb -0.10 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.37 1uel s VAL 71 CO 0.26 0.38 0.04 0.54 0.00 0.00 0.00 175.10 176.32 1uel s VAL 72 N 1.38 4.63 0.18 2.92 0.11 -0.47 -1.00 120.40 128.14 1uel s VAL 72 Ca 0.05 -0.10 0.02 0.00 -2.93 0.00 0.00 61.98 59.02 1uel s VAL 72 Cb -0.15 -3.03 -0.05 0.00 -1.53 0.00 0.00 36.38 31.62 1uel s VAL 72 CO 0.02 0.53 -0.01 0.00 -3.33 0.00 0.00 175.10 172.30 1uel s MET 73 N -0.16 1.13 -0.13 1.54 0.23 -0.69 -3.88 119.30 117.35 1uel s MET 73 Ca 0.06 -1.54 -0.02 0.00 -1.03 0.00 0.00 55.69 53.17 1uel s MET 73 Cb -0.12 -0.36 0.04 0.00 -1.53 0.00 0.00 34.83 32.86 1uel s MET 73 CO 0.02 -0.10 -0.00 0.54 -2.03 0.00 0.00 175.02 173.45 1uel s VAL 74 N -3.58 0.56 0.83 5.16 0.11 -1.26 -0.84 120.40 121.39 1uel s VAL 74 Ca 0.23 -0.21 -0.12 0.00 -2.93 0.00 0.00 61.98 58.95 1uel s VAL 74 Cb 0.06 -0.82 0.09 0.00 -1.53 0.00 0.00 36.38 34.18 1uel s VAL 74 CO 0.04 0.10 1.10 0.42 -3.33 0.00 0.00 175.10 173.44 1uel s THR 75 N 1.88 2.81 0.72 5.04 -4.23 -0.61 -4.98 115.64 116.27 1uel s THR 75 Ca 0.03 0.26 -0.14 0.00 -1.18 0.00 0.00 61.69 60.66 1uel s THR 75 Cb -0.14 -2.97 0.03 0.00 1.34 0.00 0.00 72.50 70.76 1uel s THR 75 CO -0.07 -0.34 1.13 -0.54 -0.54 0.00 0.00 174.62 174.26 1uel s LYS 76 N -5.15 2.38 1.05 3.99 1.02 -1.26 -4.93 119.74 116.84 1uel s LYS 76 Ca 0.62 1.44 -0.14 0.00 0.02 0.00 0.00 55.97 57.91 1uel s LYS 76 Cb -0.15 -1.89 0.15 0.00 -0.52 0.00 0.00 37.83 35.42 1uel s LYS 76 CO 0.54 -1.59 0.65 -2.30 -0.92 0.00 0.00 175.35 171.73 1uel n PRO 77 N -2.87 -1.26 0.06 -1.68 -0.02 -1.26 -4.95 135.00 123.01 1uel n PRO 77 Ca 0.11 -0.33 0.13 0.00 -2.02 0.00 0.00 63.50 61.39 1uel n PRO 77 Cb 0.52 -2.02 0.49 0.00 -0.02 0.00 0.00 33.50 32.47 1uel n PRO 77 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1uel n LYS 78 N -3.28 0.13 -1.81 -0.52 2.85 -1.26 -4.81 118.16 109.45 1uel n LYS 78 Ca 0.05 0.15 -0.30 0.00 -1.05 0.00 0.00 58.31 57.16 1uel n LYS 78 Cb 0.55 -1.66 0.19 0.00 -0.65 0.00 0.00 35.03 33.46 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1uel s ALA 79 N -3.07 2.03 -0.84 0.58 0.00 -1.26 -4.97 121.76 114.22 1uel s ALA 79 Ca 0.11 -1.13 -0.25 0.00 0.00 0.00 0.00 51.96 50.69 1uel s ALA 79 Cb 0.15 -2.80 -0.05 0.00 0.00 0.00 0.00 23.12 20.41 1uel s ALA 79 CO 0.53 -2.55 1.98 0.08 0.00 0.00 0.00 175.76 175.80 1uel s VAL 80 N -3.75 3.39 -2.88 0.00 1.01 -1.26 -4.79 120.40 112.12 1uel s VAL 80 Ca 0.73 -0.25 0.24 0.00 0.00 0.00 0.00 61.98 62.70 1uel s VAL 80 Cb -0.05 -3.89 0.25 0.00 0.00 0.00 0.00 36.38 32.69 1uel s VAL 80 CO 0.53 -0.84 1.32 -1.54 0.00 0.00 0.00 175.10 174.57 1uel n SER 81 N 14.27 2.98 -4.85 3.32 3.41 -1.26 -4.96 113.62 126.53 1uel n SER 81 Ca 0.38 -1.97 -0.31 0.00 -0.26 0.00 0.00 58.87 56.71 1uel n SER 81 Cb 0.47 -0.04 0.03 0.00 -0.26 0.00 0.00 64.21 64.41 1uel n SER 81 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1uel s THR 82 N -1.91 4.40 1.07 6.66 -4.23 -1.26 -5.08 115.64 115.28 1uel s THR 82 Ca 0.30 0.78 -0.16 0.00 -1.18 0.00 0.00 61.69 61.44 1uel s THR 82 Cb 0.21 -3.65 0.22 0.00 1.34 0.00 0.00 72.50 70.62 1uel s THR 82 CO 0.30 -1.01 1.15 -2.16 -0.54 0.00 0.00 174.62 172.36 1uel s PRO 83 N -5.10 -0.13 0.83 3.99 0.04 -1.26 -5.05 135.00 128.32 1uel s PRO 83 Ca 0.56 0.05 -0.12 0.00 0.04 0.00 0.00 61.00 61.54 1uel s PRO 83 Cb -0.12 -1.71 0.10 0.00 0.04 0.00 0.00 34.50 32.80 1uel s PRO 83 CO 0.54 -3.01 1.17 0.00 0.04 0.00 0.00 177.00 175.74 1uel s ALA 84 N -3.20 1.78 0.95 8.56 0.00 -1.26 -5.01 121.76 123.58 1uel s ALA 84 Ca 0.69 0.70 -0.12 0.00 0.00 0.00 0.00 51.96 53.23 1uel s ALA 84 Cb -0.11 -3.45 0.09 0.00 0.00 0.00 0.00 23.12 19.64 1uel s ALA 84 CO 0.55 -2.36 0.70 -2.30 0.00 0.00 0.00 175.76 172.35 1uel n PRO 85 N -3.59 -0.49 0.00 0.00 -0.02 -1.26 -4.92 135.00 124.73 1uel n PRO 85 Ca 0.12 -0.09 0.08 0.00 -2.02 0.00 0.00 63.50 61.60 1uel n PRO 85 Cb 0.51 -2.07 0.50 0.00 -0.02 0.00 0.00 33.50 32.43 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel n ALA 86 N -3.94 2.22 0.12 3.55 0.00 -1.26 -4.26 120.51 116.94 1uel n ALA 86 Ca 0.08 -0.11 0.16 0.00 0.00 0.00 0.00 53.44 53.58 1uel n ALA 86 Cb 0.53 -1.28 0.71 0.00 0.00 0.00 0.00 19.45 19.42 1uel n ALA 86 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1uel h THR 87 N 0.00 0.74 0.00 0.00 1.35 -2.03 -2.03 112.91 110.94 1uel h THR 87 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1uel h THR 87 Cb 0.00 0.83 0.00 0.00 -1.73 0.00 0.00 68.15 67.25 1uel h THR 87 CO 0.00 0.00 0.00 0.17 -0.25 0.00 0.00 175.52 175.44 1uel h LEU 88 N 0.00 0.00 -1.52 3.87 -0.00 -1.99 -3.05 115.31 112.62 1uel h LEU 88 Ca 0.14 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.98 1uel h LEU 88 Cb 0.62 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.27 1uel h LEU 88 CO -0.00 0.00 -0.19 -0.08 -0.00 0.00 0.00 178.44 178.17 1uel h GLU 89 N 0.00 0.00 -2.09 0.17 4.57 -1.72 -3.27 114.58 112.24 1uel h GLU 89 Ca 0.00 0.00 -0.06 0.00 -1.18 0.00 0.00 59.36 58.12 1uel h GLU 89 Cb 0.17 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.74 1uel h GLU 89 CO 0.00 0.19 -0.07 0.72 -1.18 0.00 0.00 179.01 178.67 1uel n HIS 90 N -3.57 0.00 -0.31 0.92 8.25 -1.15 -4.77 115.22 114.59 1uel n HIS 90 Ca -0.01 -0.92 0.14 0.00 -0.26 0.00 0.00 57.72 56.67 1uel n HIS 90 Cb 0.34 -0.79 0.29 0.00 1.12 0.00 0.00 29.99 30.95 1uel n HIS 90 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1uel h HIS 91 N 2.46 0.18 -0.14 4.41 6.17 -1.86 0.75 115.15 127.13 1uel h HIS 91 Ca 0.06 0.06 0.04 0.00 0.71 0.00 0.00 60.37 61.23 1uel h HIS 91 Cb 0.93 0.07 -0.01 0.00 2.52 0.00 0.00 27.41 30.92 1uel h HIS 91 CO 0.80 -0.32 0.12 1.25 0.71 0.00 0.00 177.93 180.49 1uel h HIS 92 N 0.10 0.00 0.00 5.26 6.17 -1.93 -1.56 115.15 123.19 1uel h HIS 92 Ca 0.57 0.00 -0.30 0.00 0.71 0.00 0.00 60.37 61.36 1uel h HIS 92 Cb 1.19 0.00 -0.06 0.00 2.52 0.00 0.00 27.41 31.07 1uel h HIS 92 CO -0.36 0.00 -2.11 1.58 0.71 0.00 0.00 177.93 177.75 1uel n HIS 93 N -4.15 0.00 0.02 5.26 -0.00 -0.04 -4.68 115.22 111.63 1uel n HIS 93 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.61 1uel n HIS 93 Cb 0.24 -0.79 0.02 0.00 -0.00 0.00 0.00 29.99 29.46 1uel n HIS 93 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 1uel h HIS 94 N 0.00 0.69 0.00 1.57 6.17 -0.74 -3.52 115.15 119.32 1uel h HIS 94 Ca -0.44 -0.28 0.00 0.00 0.71 0.00 0.00 60.37 60.36 1uel h HIS 94 Cb 1.91 -0.11 0.00 0.00 2.52 0.00 0.00 27.41 31.72 1uel h HIS 94 CO 0.01 1.04 0.00 1.58 0.71 0.00 0.00 177.93 181.27