#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hy2 s ILE 38 N 0.00 4.37 0.03 5.15 1.01 -0.27 -4.99 121.20 126.50 3hy2 s ILE 38 Ca 0.00 1.63 -0.22 0.00 0.00 0.00 0.00 60.65 62.06 3hy2 s ILE 38 Cb 0.00 -4.04 -0.12 0.00 0.01 0.00 0.00 42.46 38.30 3hy2 s ILE 38 CO 0.00 0.35 1.29 0.00 0.00 0.00 0.00 174.94 176.58 3hy2 h ALA 39 N 3.80 -1.18 -3.53 9.38 0.00 -2.02 -3.42 119.26 122.29 3hy2 h ALA 39 Ca -0.47 -0.18 -0.30 0.00 0.00 0.00 0.00 54.91 53.96 3hy2 h ALA 39 Cb 1.20 0.31 0.13 0.00 0.00 0.00 0.00 17.79 19.43 3hy2 h ALA 39 CO 0.66 -1.12 0.25 0.00 0.00 0.00 0.00 179.25 179.03 3hy2 n ALA 40 N -2.42 -1.48 -2.74 0.00 0.00 -1.26 -5.03 120.51 107.58 3hy2 n ALA 40 Ca -0.10 -1.23 -0.36 0.00 0.00 0.00 0.00 53.44 51.75 3hy2 n ALA 40 Cb 0.32 -0.07 -0.09 0.00 0.00 0.00 0.00 19.45 19.61 3hy2 n ALA 40 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3hy2 s VAL 41 N -2.92 5.17 -0.03 0.00 1.01 -1.26 -4.71 120.40 117.65 3hy2 s VAL 41 Ca 0.54 0.11 -0.00 0.00 0.00 0.00 0.00 61.98 62.62 3hy2 s VAL 41 Cb -0.02 -3.38 -0.04 0.00 0.00 0.00 0.00 36.38 32.94 3hy2 s VAL 41 CO 0.39 0.40 0.02 -1.00 0.00 0.00 0.00 175.10 174.90 3hy2 s HIS 42 N 0.72 3.15 -0.61 5.22 4.02 0.05 -4.87 115.29 122.97 3hy2 s HIS 42 Ca 0.06 0.15 -0.19 0.00 1.02 0.00 0.00 55.06 56.11 3hy2 s HIS 42 Cb -0.13 -1.73 0.11 0.00 -1.02 0.00 0.00 32.58 29.82 3hy2 s HIS 42 CO 0.02 0.48 0.72 0.00 1.02 0.00 0.00 174.74 176.97 3hy2 s VAL 44 N 2.56 5.14 0.17 0.00 1.01 -0.26 -4.71 120.40 124.31 3hy2 s VAL 44 Ca 0.12 0.95 -0.33 0.00 0.00 0.00 0.00 61.98 62.72 3hy2 s VAL 44 Cb -0.23 -3.83 -0.13 0.00 0.00 0.00 0.00 36.38 32.18 3hy2 s VAL 44 CO 0.05 0.23 1.62 -2.65 0.00 0.00 0.00 175.10 174.35 3hy2 n PRO 45 N 4.36 2.32 -0.33 2.72 -0.02 -1.26 -0.59 135.00 142.22 3hy2 n PRO 45 Ca -0.06 0.84 0.15 0.00 -2.02 0.00 0.00 63.50 62.41 3hy2 n PRO 45 Cb 0.51 -2.63 0.38 0.00 -0.02 0.00 0.00 33.50 31.74 3hy2 n PRO 45 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3hy2 h LEU 46 N 6.20 0.67 -1.42 2.45 4.07 -1.68 -1.94 115.31 123.66 3hy2 h LEU 46 Ca -0.44 0.08 0.00 0.00 0.08 0.00 0.00 57.88 57.60 3hy2 h LEU 46 Cb 1.24 -0.04 0.00 0.00 1.08 0.00 0.00 40.66 42.94 3hy2 h LEU 46 CO 0.91 0.24 0.00 0.77 -1.08 0.00 0.00 178.44 179.28 3hy2 h SER 47 N 0.65 0.00 0.38 -0.43 4.64 -1.89 -2.65 113.55 114.25 3hy2 h SER 47 Ca 0.56 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.88 3hy2 h SER 47 Cb 1.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 3hy2 h SER 47 CO -0.33 0.00 -0.43 1.33 -0.87 0.00 0.00 176.83 176.54 3hy2 n VAL 48 N -2.88 0.00 -2.68 0.95 0.24 -0.73 -4.92 118.33 108.31 3hy2 n VAL 48 Ca 0.01 -0.05 -0.42 0.00 -2.04 0.00 0.00 64.34 61.84 3hy2 n VAL 48 Cb 0.26 0.34 -0.03 0.00 -1.47 0.00 0.00 33.84 32.94 3hy2 n VAL 48 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3hy2 s LEU 49 N -2.81 4.37 -0.24 1.34 1.43 -1.00 -4.38 118.68 117.38 3hy2 s LEU 49 Ca 0.16 1.69 -0.12 0.00 -1.03 0.00 0.00 54.13 54.82 3hy2 s LEU 49 Cb 0.18 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.78 3hy2 s LEU 49 CO 0.64 -0.28 0.24 -0.63 0.23 0.00 0.00 176.35 176.55 3hy2 s ILE 50 N 1.04 5.30 -0.63 -0.59 1.01 0.82 -4.93 121.20 123.22 3hy2 s ILE 50 Ca 0.52 0.35 0.05 0.00 0.00 0.00 0.00 60.65 61.57 3hy2 s ILE 50 Cb -0.22 -3.58 0.16 0.00 0.01 0.00 0.00 42.46 38.84 3hy2 s ILE 50 CO 0.28 0.29 0.44 -0.13 0.00 0.00 0.00 174.94 175.82 3hy2 s ARG 51 N 1.31 2.14 0.00 2.79 0.52 -1.26 -0.97 118.95 123.48 3hy2 s ARG 51 Ca 0.11 -3.04 0.27 0.00 -0.52 0.00 0.00 55.73 52.56 3hy2 s ARG 51 Cb -0.14 -3.07 0.97 0.00 0.52 0.00 0.00 34.95 33.23 3hy2 s ARG 51 CO 0.07 -1.28 1.72 -0.35 0.02 0.00 0.00 175.30 175.47 3hy2 n PRO 52 N 2.27 0.35 -4.16 3.54 -0.04 -1.26 -4.81 135.00 130.90 3hy2 n PRO 52 Ca 0.19 -0.14 -0.36 0.00 -0.04 0.00 0.00 63.50 63.16 3hy2 n PRO 52 Cb 0.37 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.25 3hy2 n PRO 52 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3hy2 s LEU 53 N -2.74 3.90 0.40 1.53 1.43 -1.26 -5.09 118.68 116.85 3hy2 s LEU 53 Ca 0.20 0.26 -0.26 0.00 -1.03 0.00 0.00 54.13 53.30 3hy2 s LEU 53 Cb 0.19 -1.92 -0.09 0.00 0.03 0.00 0.00 46.19 44.40 3hy2 s LEU 53 CO 0.56 0.37 1.28 -2.16 0.23 0.00 0.00 176.35 176.62 3hy2 s PRO 54 N -0.80 3.99 0.13 1.29 0.04 -1.26 -5.05 135.00 133.34 3hy2 s PRO 54 Ca 0.13 2.09 0.09 0.00 0.04 0.00 0.00 61.00 63.35 3hy2 s PRO 54 Cb -0.12 -2.75 -0.04 0.00 0.04 0.00 0.00 34.50 31.64 3hy2 s PRO 54 CO 0.03 -0.46 -0.20 0.45 0.04 0.00 0.00 177.00 176.86 3hy2 s SER 55 N -0.81 2.70 -0.27 6.66 0.15 -1.26 -5.12 113.70 115.75 3hy2 s SER 55 Ca 0.57 -0.77 -0.12 0.00 0.70 0.00 0.00 55.95 56.33 3hy2 s SER 55 Cb -0.37 -0.16 -0.05 0.00 -1.71 0.00 0.00 66.02 63.74 3hy2 s SER 55 CO 0.47 0.03 0.22 0.54 1.20 0.00 0.00 173.24 175.70 3hy2 s VAL 56 N -1.54 5.29 -0.13 4.45 0.11 -1.26 -5.08 120.40 122.23 3hy2 s VAL 56 Ca 0.11 0.23 -0.13 0.00 -2.93 0.00 0.00 61.98 59.27 3hy2 s VAL 56 Cb -0.08 -3.55 -0.05 0.00 -1.53 0.00 0.00 36.38 31.17 3hy2 s VAL 56 CO 0.06 0.24 0.27 -0.76 -3.33 0.00 0.00 175.10 171.58 3hy2 s LEU 57 N 1.75 4.29 -0.49 2.54 1.43 -1.26 -5.02 118.68 121.92 3hy2 s LEU 57 Ca 0.08 0.54 -0.24 0.00 -1.03 0.00 0.00 54.13 53.49 3hy2 s LEU 57 Cb -0.16 -2.34 0.03 0.00 0.03 0.00 0.00 46.19 43.76 3hy2 s LEU 57 CO 0.10 0.18 0.87 -0.62 0.23 0.00 0.00 176.35 177.11 3hy2 s ASP 58 N 0.02 6.40 0.38 2.29 -1.08 -1.26 -4.97 116.67 118.45 3hy2 s ASP 58 Ca 0.17 -0.17 0.09 0.00 -0.52 0.00 0.00 52.55 52.12 3hy2 s ASP 58 Cb -0.13 -2.41 0.85 0.00 -1.46 0.00 0.00 42.92 39.76 3hy2 s ASP 58 CO 0.05 -1.05 1.93 -0.65 0.52 0.00 0.00 175.17 175.96 3hy2 h PRO 59 N 9.12 0.62 -0.08 4.34 0.11 -1.99 0.83 132.00 144.95 3hy2 h PRO 59 Ca -0.25 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 65.71 3hy2 h PRO 59 Cb 1.08 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.04 3hy2 h PRO 59 CO 1.02 0.41 -0.44 0.00 -0.21 0.00 0.00 178.00 178.78 3hy2 h ALA 60 N 1.62 1.12 -0.11 -0.75 0.00 -1.99 -0.34 119.26 118.81 3hy2 h ALA 60 Ca 0.36 -0.42 -0.22 0.00 0.00 0.00 0.00 54.91 54.62 3hy2 h ALA 60 Cb 0.53 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.24 3hy2 h ALA 60 CO -0.13 0.60 -0.82 -0.22 0.00 0.00 0.00 179.25 178.67 3hy2 h LYS 61 N 0.15 0.69 -0.16 0.00 3.64 -1.36 -0.85 116.57 118.67 3hy2 h LYS 61 Ca 0.01 -0.59 0.01 0.00 -1.27 0.00 0.00 60.65 58.81 3hy2 h LYS 61 Cb 0.84 0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.78 3hy2 h LYS 61 CO 0.07 1.20 0.07 0.28 -2.27 0.00 0.00 179.45 178.80 3hy2 h VAL 62 N 0.45 0.98 -0.61 2.00 2.07 -0.78 -1.85 116.25 118.50 3hy2 h VAL 62 Ca -0.06 -0.05 -0.06 0.00 0.82 0.00 0.00 66.70 67.35 3hy2 h VAL 62 Cb 1.44 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 3hy2 h VAL 62 CO 0.16 0.03 0.16 -0.61 0.02 0.00 0.00 177.57 177.33 3hy2 h GLN 63 N 0.15 0.95 -0.76 1.57 5.75 -0.99 -0.42 115.11 121.37 3hy2 h GLN 63 Ca 0.07 -0.20 -0.06 0.00 -0.15 0.00 0.00 58.65 58.31 3hy2 h GLN 63 Cb 0.03 -0.14 -0.03 0.00 1.07 0.00 0.00 27.48 28.41 3hy2 h GLN 63 CO -0.06 0.84 0.25 1.03 -2.65 0.00 0.00 178.83 178.24 3hy2 h SER 64 N 0.91 1.08 -0.59 -0.69 0.87 -0.93 -2.20 113.55 112.01 3hy2 h SER 64 Ca 0.20 -0.19 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 3hy2 h SER 64 Cb 0.31 -0.28 -0.02 0.00 -0.44 0.00 0.00 62.40 61.97 3hy2 h SER 64 CO -0.00 0.99 0.08 -0.07 -0.53 0.00 0.00 176.83 177.30 3hy2 h LEU 65 N 1.12 0.95 -0.58 2.23 3.38 -0.92 -2.38 115.31 119.11 3hy2 h LEU 65 Ca 0.25 -0.27 0.12 0.00 0.09 0.00 0.00 57.88 58.06 3hy2 h LEU 65 Cb 0.28 -0.25 -0.09 0.00 0.09 0.00 0.00 40.66 40.69 3hy2 h LEU 65 CO -0.01 0.98 0.06 0.58 0.09 0.00 0.00 178.44 180.14 3hy2 h VAL 66 N 0.89 0.59 -0.18 1.22 2.07 -0.68 0.18 116.25 120.33 3hy2 h VAL 66 Ca 0.18 -0.06 -0.07 0.00 0.82 0.00 0.00 66.70 67.56 3hy2 h VAL 66 Cb 0.45 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 30.60 3hy2 h VAL 66 CO 0.01 0.03 -0.17 0.44 0.02 0.00 0.00 177.57 177.90 3hy2 h ASP 67 N 0.18 0.47 -0.54 0.57 3.32 -1.26 -2.45 116.42 116.72 3hy2 h ASP 67 Ca 0.31 -0.47 0.05 0.00 0.02 0.00 0.00 57.03 56.93 3hy2 h ASP 67 Cb 0.47 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.84 3hy2 h ASP 67 CO -0.45 0.84 0.27 0.74 -1.72 0.00 0.00 179.24 178.93 3hy2 h THR 68 N 0.10 0.94 -0.93 0.35 2.02 -1.22 -0.83 112.91 113.35 3hy2 h THR 68 Ca 0.03 -0.18 0.06 0.00 0.77 0.00 0.00 66.41 67.09 3hy2 h THR 68 Cb 0.71 0.38 -0.06 0.00 -1.74 0.00 0.00 68.15 67.44 3hy2 h THR 68 CO 0.04 0.09 0.59 0.40 0.37 0.00 0.00 175.52 177.02 3hy2 h ILE 69 N 0.51 1.08 0.06 3.11 2.04 -0.84 0.67 117.51 124.13 3hy2 h ILE 69 Ca 0.24 -0.37 -0.00 0.00 1.00 0.00 0.00 64.86 65.73 3hy2 h ILE 69 Cb 0.16 -0.10 0.00 0.00 -0.74 0.00 0.00 36.82 36.14 3hy2 h ILE 69 CO -0.17 0.20 -0.03 0.03 0.00 0.00 0.00 178.15 178.18 3hy2 h ARG 70 N 1.08 -0.07 0.00 2.37 3.08 -1.10 -3.19 114.38 116.54 3hy2 h ARG 70 Ca 0.40 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.45 3hy2 h ARG 70 Cb 0.15 0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.21 3hy2 h ARG 70 CO -0.17 0.09 -0.00 1.49 -1.07 0.00 0.00 179.97 180.31 3hy2 h GLU 71 N -0.22 0.00 -2.02 0.04 4.57 -0.74 -3.43 114.58 112.78 3hy2 h GLU 71 Ca -0.01 0.00 -0.56 0.00 -1.18 0.00 0.00 59.36 57.61 3hy2 h GLU 71 Cb 0.20 0.00 -0.39 0.00 -0.16 0.00 0.00 28.75 28.40 3hy2 h GLU 71 CO 0.01 0.92 -1.09 -3.47 -1.18 0.00 0.00 179.01 174.19 3hy2 n ASP 72 N -4.62 0.09 0.17 1.04 4.64 0.23 -5.00 116.55 113.10 3hy2 n ASP 72 Ca -0.09 -2.67 0.08 0.00 -1.38 0.00 0.00 54.79 50.73 3hy2 n ASP 72 Cb 0.44 -0.61 0.59 0.00 -1.04 0.00 0.00 41.12 40.50 3hy2 n ASP 72 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3hy2 h PRO 73 N 4.15 0.14 0.00 -0.67 0.13 -1.53 -1.99 132.00 132.23 3hy2 h PRO 73 Ca 0.09 -0.01 -0.00 0.00 -0.87 0.00 0.00 66.00 65.20 3hy2 h PRO 73 Cb 0.88 -0.03 -0.00 0.00 0.13 0.00 0.00 31.00 31.98 3hy2 h PRO 73 CO 0.45 0.09 -0.01 -0.44 -0.23 0.00 0.00 178.00 177.86 3hy2 h ASP 74 N 0.14 0.00 0.18 1.44 3.32 -1.90 -1.65 116.42 117.95 3hy2 h ASP 74 Ca 0.06 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.11 3hy2 h ASP 74 Cb 0.07 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.62 3hy2 h ASP 74 CO -0.01 0.01 -0.05 -1.54 -1.72 0.00 0.00 179.24 175.93 3hy2 n SER 75 N -3.42 0.52 -4.27 6.45 3.41 -0.75 -4.61 113.62 110.96 3hy2 n SER 75 Ca -0.03 -0.87 -0.40 0.00 -0.26 0.00 0.00 58.87 57.31 3hy2 n SER 75 Cb 0.11 -0.05 -0.10 0.00 -0.26 0.00 0.00 64.21 63.91 3hy2 n SER 75 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3hy2 s VAL 76 N -2.24 4.26 0.72 -3.33 1.01 -0.62 -5.09 120.40 115.12 3hy2 s VAL 76 Ca 0.36 -1.43 -0.14 0.00 0.00 0.00 0.00 61.98 60.77 3hy2 s VAL 76 Cb 0.21 -3.63 0.04 0.00 0.00 0.00 0.00 36.38 32.99 3hy2 s VAL 76 CO 0.41 -0.54 1.15 -2.16 0.00 0.00 0.00 175.10 173.97 3hy2 s PRO 77 N 1.42 2.30 0.51 2.72 0.04 -1.26 -4.97 135.00 135.77 3hy2 s PRO 77 Ca 0.03 1.55 -0.22 0.00 0.04 0.00 0.00 61.00 62.40 3hy2 s PRO 77 Cb -0.23 -1.87 -0.07 0.00 0.04 0.00 0.00 34.50 32.36 3hy2 s PRO 77 CO 0.02 -1.67 1.16 -2.30 0.04 0.00 0.00 177.00 174.25 3hy2 n PRO 78 N -2.81 1.45 -1.77 0.56 -0.02 -1.26 -5.00 135.00 126.15 3hy2 n PRO 78 Ca 0.12 0.53 -0.30 0.00 -2.02 0.00 0.00 63.50 61.83 3hy2 n PRO 78 Cb 0.51 -2.31 0.06 0.00 -0.02 0.00 0.00 33.50 31.74 3hy2 n PRO 78 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3hy2 s ILE 79 N -1.33 3.34 -0.22 4.25 -4.36 -1.07 -4.73 121.20 117.07 3hy2 s ILE 79 Ca 0.69 0.43 -0.08 0.00 -0.26 0.00 0.00 60.65 61.43 3hy2 s ILE 79 Cb -0.46 -3.34 -0.04 0.00 1.25 0.00 0.00 42.46 39.87 3hy2 s ILE 79 CO 0.52 -0.57 0.09 -1.81 0.24 0.00 0.00 174.94 173.41 3hy2 s ASP 80 N -4.20 5.55 -0.14 4.36 1.01 -1.26 -0.46 116.67 121.53 3hy2 s ASP 80 Ca 0.59 -0.03 0.02 0.00 0.71 0.00 0.00 52.55 53.84 3hy2 s ASP 80 Cb -0.12 -1.98 0.00 0.00 1.01 0.00 0.00 42.92 41.83 3hy2 s ASP 80 CO 0.53 0.06 -0.20 -0.69 0.21 0.00 0.00 175.17 175.08 3hy2 s VAL 81 N 1.07 2.30 -0.22 -1.27 1.01 0.62 -4.46 120.40 119.45 3hy2 s VAL 81 Ca 0.05 -0.91 -0.26 0.00 0.00 0.00 0.00 61.98 60.86 3hy2 s VAL 81 Cb -0.14 -1.93 -0.00 0.00 0.00 0.00 0.00 36.38 34.31 3hy2 s VAL 81 CO 0.04 0.54 0.89 -0.76 0.00 0.00 0.00 175.10 175.80 3hy2 s LEU 82 N 0.70 4.11 -0.41 3.92 1.02 -0.12 0.03 118.68 127.92 3hy2 s LEU 82 Ca -0.09 1.16 -0.15 0.00 0.02 0.00 0.00 54.13 55.07 3hy2 s LEU 82 Cb -0.16 -3.30 0.02 0.00 0.02 0.00 0.00 46.19 42.77 3hy2 s LEU 82 CO 0.01 -0.53 0.30 0.86 0.02 0.00 0.00 176.35 177.01 3hy2 s TRP 83 N 2.80 3.24 -0.04 0.29 -0.00 0.03 -0.76 118.94 124.50 3hy2 s TRP 83 Ca 0.38 -0.56 0.03 0.00 -0.00 0.00 0.00 56.10 55.96 3hy2 s TRP 83 Cb -0.15 -2.60 -0.03 0.00 -0.00 0.00 0.00 33.47 30.69 3hy2 s TRP 83 CO 0.08 -0.58 -0.12 0.42 -0.00 0.00 0.00 176.95 176.75 3hy2 s ILE 84 N 1.70 3.27 -0.16 5.86 1.01 0.49 -1.17 121.20 132.21 3hy2 s ILE 84 Ca 0.05 -0.72 -0.17 0.00 0.00 0.00 0.00 60.65 59.82 3hy2 s ILE 84 Cb -0.19 -2.33 -0.04 0.00 0.01 0.00 0.00 42.46 39.91 3hy2 s ILE 84 CO 0.10 0.54 0.42 -0.54 0.00 0.00 0.00 174.94 175.46 3hy2 s LYS 85 N -0.92 4.27 0.92 2.79 -0.14 -1.26 -1.24 119.74 124.15 3hy2 s LYS 85 Ca 0.13 0.30 -0.12 0.00 -1.36 0.00 0.00 55.97 54.92 3hy2 s LYS 85 Cb -0.11 -3.47 0.14 0.00 -1.68 0.00 0.00 37.83 32.71 3hy2 s LYS 85 CO 0.02 0.10 1.10 0.20 -0.76 0.00 0.00 175.35 176.01 3hy2 s GLY 86 N 0.74 1.60 0.39 -3.33 0.00 0.55 -4.77 107.32 102.49 3hy2 s GLY 86 Ca 0.22 -0.24 0.16 0.00 0.00 0.00 0.00 44.72 44.86 3hy2 s GLY 86 CO 0.08 0.29 1.81 0.00 0.00 0.00 0.00 173.10 175.28 3hy2 h ALA 87 N -1.58 2.13 -0.61 3.20 0.00 -0.37 -0.15 119.26 121.88 3hy2 h ALA 87 Ca -0.51 0.04 -0.29 0.00 0.00 0.00 0.00 54.91 54.16 3hy2 h ALA 87 Cb 1.30 -0.02 -0.17 0.00 0.00 0.00 0.00 17.79 18.90 3hy2 h ALA 87 CO 0.57 -0.47 0.22 1.04 0.00 0.00 0.00 179.25 180.61 3hy2 n GLN 88 N -4.59 2.28 -1.01 0.00 6.02 -0.42 -4.93 117.38 114.73 3hy2 n GLN 88 Ca 0.22 -3.09 -0.00 0.00 -0.01 0.00 0.00 57.00 54.12 3hy2 n GLN 88 Cb 0.74 -1.99 -0.00 0.00 1.02 0.00 0.00 30.24 30.01 3hy2 n GLN 88 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3hy2 n GLY 89 N -0.97 0.47 3.74 1.08 0.00 -0.07 -5.03 105.19 104.41 3hy2 n GLY 89 Ca 0.42 -0.26 -0.36 0.00 0.00 0.00 0.00 46.02 45.82 3hy2 n GLY 89 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3hy2 s GLY 90 N -2.25 2.76 -0.17 -0.02 0.00 0.06 -4.69 107.32 103.00 3hy2 s GLY 90 Ca 0.00 1.10 -0.07 0.00 0.00 0.00 0.00 44.72 45.75 3hy2 s GLY 90 CO 0.00 1.51 0.07 0.99 0.00 0.00 0.00 173.10 175.67 3hy2 s ASP 91 N -1.54 5.73 -0.01 1.64 -0.00 -1.26 -0.33 116.67 120.90 3hy2 s ASP 91 Ca 0.80 0.15 0.02 0.00 -0.00 0.00 0.00 52.55 53.51 3hy2 s ASP 91 Cb -0.34 -1.94 -0.00 0.00 -0.00 0.00 0.00 42.92 40.64 3hy2 s ASP 91 CO 0.38 0.22 -0.06 -0.31 -0.00 0.00 0.00 175.17 175.40 3hy2 s TYR 92 N 0.09 0.54 -0.20 4.23 1.51 -0.37 -4.98 117.35 118.18 3hy2 s TYR 92 Ca 0.06 -0.10 0.00 0.00 -1.01 0.00 0.00 57.07 56.02 3hy2 s TYR 92 Cb -0.12 -0.35 0.05 0.00 -0.11 0.00 0.00 41.96 41.42 3hy2 s TYR 92 CO 0.00 -0.02 -0.07 -0.06 -1.11 0.00 0.00 175.55 174.30 3hy2 s PHE 93 N -0.09 2.12 -0.13 2.71 0.08 -1.26 -0.38 117.98 121.03 3hy2 s PHE 93 Ca 0.02 -1.44 -0.04 0.00 0.12 0.00 0.00 56.93 55.58 3hy2 s PHE 93 Cb -0.03 -1.49 -0.03 0.00 -0.57 0.00 0.00 43.02 40.90 3hy2 s PHE 93 CO -0.00 -0.71 0.01 0.71 -0.10 0.00 0.00 175.22 175.13 3hy2 s TYR 94 N 1.49 3.15 -0.20 0.36 2.02 0.06 -0.13 117.35 124.10 3hy2 s TYR 94 Ca -0.02 0.02 0.00 0.00 -0.37 0.00 0.00 57.07 56.71 3hy2 s TYR 94 Cb -0.17 -1.91 0.02 0.00 -0.40 0.00 0.00 41.96 39.51 3hy2 s TYR 94 CO -0.07 0.25 -0.16 0.45 -1.57 0.00 0.00 175.55 174.45 3hy2 s SER 95 N -0.21 3.57 -0.01 2.29 0.15 -0.14 -0.95 113.70 118.40 3hy2 s SER 95 Ca 0.05 -0.75 0.08 0.00 0.70 0.00 0.00 55.95 56.03 3hy2 s SER 95 Cb -0.12 -1.54 -0.12 0.00 -1.71 0.00 0.00 66.02 62.53 3hy2 s SER 95 CO 0.02 -0.04 0.24 0.49 1.20 0.00 0.00 173.24 175.14 3hy2 n PHE 96 N 4.62 0.00 -3.82 3.44 3.72 -1.26 -4.41 117.46 119.75 3hy2 n PHE 96 Ca -0.19 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.21 3hy2 n PHE 96 Cb 0.49 -0.13 0.00 0.00 -0.94 0.00 0.00 39.48 38.90 3hy2 n PHE 96 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3hy2 n GLY 97 N 1.74 4.69 2.91 1.37 0.00 -1.26 -4.90 105.19 109.73 3hy2 n GLY 97 Ca -0.00 -2.02 -0.21 0.00 0.00 0.00 0.00 46.02 43.78 3hy2 n GLY 97 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3hy2 n GLY 98 N 3.59 -0.51 0.30 -0.02 0.00 -1.26 -4.90 105.19 102.39 3hy2 n GLY 98 Ca 0.00 0.09 0.01 0.00 0.00 0.00 0.00 46.02 46.12 3hy2 n GLY 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hy2 h ALA 99 N 1.00 1.09 -0.20 4.61 0.00 -1.98 -0.00 119.26 123.78 3hy2 h ALA 99 Ca -0.49 0.02 -0.21 0.00 0.00 0.00 0.00 54.91 54.23 3hy2 h ALA 99 Cb 1.34 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.98 3hy2 h ALA 99 CO 0.55 0.13 -0.70 0.45 0.00 0.00 0.00 179.25 179.68 3hy2 h HIS 100 N 0.81 1.08 -0.36 0.00 3.86 -1.95 -1.76 115.15 116.83 3hy2 h HIS 100 Ca 0.36 -0.44 -0.01 0.00 -1.16 0.00 0.00 60.37 59.12 3hy2 h HIS 100 Cb 0.25 -0.18 -0.02 0.00 1.06 0.00 0.00 27.41 28.53 3hy2 h HIS 100 CO -0.06 1.28 0.18 0.00 0.86 0.00 0.00 177.93 180.19 3hy2 h ARG 101 N 0.58 0.51 -0.05 2.45 3.08 -1.93 0.61 114.38 119.63 3hy2 h ARG 101 Ca -0.03 -0.07 0.02 0.00 0.07 0.00 0.00 59.98 59.97 3hy2 h ARG 101 Cb 1.32 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 31.26 3hy2 h ARG 101 CO 0.15 0.44 -0.05 -0.92 -1.07 0.00 0.00 179.97 178.51 3hy2 h TYR 102 N 0.44 -0.12 -0.96 3.04 3.20 -0.98 -1.42 116.97 120.18 3hy2 h TYR 102 Ca 0.12 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.02 3hy2 h TYR 102 Cb 0.09 0.06 -0.05 0.00 1.54 0.00 0.00 36.73 38.37 3hy2 h TYR 102 CO -0.02 -0.08 0.63 0.00 -1.64 0.00 0.00 178.16 177.05 3hy2 h ALA 103 N 0.98 1.34 -0.49 1.82 0.00 -1.19 -1.64 119.26 120.08 3hy2 h ALA 103 Ca 0.04 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 3hy2 h ALA 103 Cb 0.12 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 3hy2 h ALA 103 CO -0.09 0.59 0.05 0.00 0.00 0.00 0.00 179.25 179.80 3hy2 h ALA 104 N 1.42 0.66 -0.89 0.00 0.00 -0.59 0.51 119.26 120.36 3hy2 h ALA 104 Ca 0.36 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 3hy2 h ALA 104 Cb -0.08 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.48 3hy2 h ALA 104 CO -0.09 0.41 0.54 1.88 0.00 0.00 0.00 179.25 181.99 3hy2 h TYR 105 N 0.70 1.18 0.07 0.00 -1.99 -1.06 -1.42 116.97 114.45 3hy2 h TYR 105 Ca 0.15 -0.00 0.01 0.00 2.00 0.00 0.00 58.73 60.89 3hy2 h TYR 105 Cb 0.44 -0.39 -0.02 0.00 2.00 0.00 0.00 36.73 38.76 3hy2 h TYR 105 CO 0.03 0.78 -0.14 1.96 -0.00 0.00 0.00 178.16 180.79 3hy2 h GLN 106 N 1.23 -0.26 -0.98 4.88 4.20 -0.99 -1.87 115.11 121.31 3hy2 h GLN 106 Ca 0.32 0.02 0.13 0.00 0.06 0.00 0.00 58.65 59.18 3hy2 h GLN 106 Cb -0.05 0.06 -0.09 0.00 0.30 0.00 0.00 27.48 27.70 3hy2 h GLN 106 CO -0.06 -0.18 0.61 1.96 -0.67 0.00 0.00 178.83 180.50 3hy2 h GLN 107 N -0.27 0.91 0.00 1.46 1.08 -0.71 0.10 115.11 117.67 3hy2 h GLN 107 Ca 0.03 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.17 3hy2 h GLN 107 Cb 0.30 -0.21 0.00 0.00 -0.05 0.00 0.00 27.48 27.52 3hy2 h GLN 107 CO -0.09 0.60 0.00 1.28 -0.95 0.00 0.00 178.83 179.67 3hy2 n LEU 108 N -4.66 0.00 -2.72 1.46 4.77 -0.55 -4.92 117.00 110.39 3hy2 n LEU 108 Ca 0.19 0.16 -0.21 0.00 -0.03 0.00 0.00 56.01 56.12 3hy2 n LEU 108 Cb 0.38 -0.16 0.02 0.00 -2.33 0.00 0.00 43.42 41.34 3hy2 n LEU 108 CO 0.26 -0.02 -0.07 0.00 -1.33 0.00 0.00 177.39 176.23 3hy2 n GLN 109 N -1.16 -3.90 -2.68 3.23 6.02 0.02 -4.98 117.38 113.93 3hy2 n GLN 109 Ca 0.16 0.89 -0.35 0.00 -0.01 0.00 0.00 57.00 57.69 3hy2 n GLN 109 Cb 0.15 -5.62 -0.05 0.00 1.02 0.00 0.00 30.24 25.74 3hy2 n GLN 109 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3hy2 s ARG 110 N -5.48 4.24 0.02 -1.09 1.81 -0.75 -5.00 118.95 112.71 3hy2 s ARG 110 Ca 0.22 1.33 -0.18 0.00 -1.72 0.00 0.00 55.73 55.38 3hy2 s ARG 110 Cb -0.10 -2.45 -0.23 0.00 -0.45 0.00 0.00 34.95 31.73 3hy2 s ARG 110 CO 0.27 -0.04 1.13 0.93 -0.68 0.00 0.00 175.30 176.91 3hy2 h GLU 111 N 2.38 0.49 -5.34 3.54 4.39 -1.93 -3.45 114.58 114.65 3hy2 h GLU 111 Ca -0.48 -0.51 -0.50 0.00 0.34 0.00 0.00 59.36 58.21 3hy2 h GLU 111 Cb 1.20 0.14 -0.14 0.00 -0.10 0.00 0.00 28.75 29.85 3hy2 h GLU 111 CO 0.62 1.15 -0.62 0.95 -1.16 0.00 0.00 179.01 179.96 3hy2 s THR 112 N -3.27 1.40 -0.02 1.13 -4.23 -1.26 -1.86 115.64 107.52 3hy2 s THR 112 Ca -0.12 -2.02 0.01 0.00 -1.18 0.00 0.00 61.69 58.38 3hy2 s THR 112 Cb 0.04 -2.78 0.01 0.00 1.34 0.00 0.00 72.50 71.11 3hy2 s THR 112 CO 0.84 -0.04 -0.04 -0.51 -0.54 0.00 0.00 174.62 174.33 3hy2 s ILE 113 N -3.15 0.43 0.34 2.99 2.07 0.25 -4.82 121.20 119.30 3hy2 s ILE 113 Ca 0.35 -0.15 -0.29 0.00 -1.41 0.00 0.00 60.65 59.15 3hy2 s ILE 113 Cb 0.08 -0.42 -0.11 0.00 0.13 0.00 0.00 42.46 42.14 3hy2 s ILE 113 CO 0.15 0.16 1.54 -2.84 -1.91 0.00 0.00 174.94 172.04 3hy2 s PRO 114 N 0.39 4.12 -0.09 3.50 0.02 -1.26 -1.10 135.00 140.58 3hy2 s PRO 114 Ca -0.04 2.57 -0.22 0.00 0.02 0.00 0.00 61.00 63.33 3hy2 s PRO 114 Cb -0.08 -3.00 0.05 0.00 0.02 0.00 0.00 34.50 31.49 3hy2 s PRO 114 CO -0.00 -0.58 0.51 0.00 -0.33 0.00 0.00 177.00 176.60 3hy2 s ALA 115 N -0.58 -1.29 -0.21 -1.55 0.00 0.17 -2.61 121.76 115.67 3hy2 s ALA 115 Ca 0.58 1.05 -0.18 0.00 0.00 0.00 0.00 51.96 53.41 3hy2 s ALA 115 Cb -0.47 -0.27 -0.03 0.00 0.00 0.00 0.00 23.12 22.35 3hy2 s ALA 115 CO 0.56 -0.29 0.51 0.15 0.00 0.00 0.00 175.76 176.68 3hy2 s LYS 116 N -0.74 4.16 -0.09 0.00 -0.14 0.39 -0.77 119.74 122.55 3hy2 s LYS 116 Ca -0.08 0.38 -0.21 0.00 -1.36 0.00 0.00 55.97 54.69 3hy2 s LYS 116 Cb -0.03 -3.58 -0.04 0.00 -1.68 0.00 0.00 37.83 32.50 3hy2 s LYS 116 CO 0.05 -0.18 0.60 -0.51 -0.76 0.00 0.00 175.35 174.55 3hy2 s LEU 117 N 1.74 4.30 -0.25 3.17 1.43 -1.26 -0.27 118.68 127.54 3hy2 s LEU 117 Ca 0.23 1.02 0.02 0.00 -1.03 0.00 0.00 54.13 54.38 3hy2 s LEU 117 Cb -0.15 -2.91 0.06 0.00 0.03 0.00 0.00 46.19 43.21 3hy2 s LEU 117 CO 0.09 -0.06 -0.11 -0.69 0.23 0.00 0.00 176.35 175.81 3hy2 s VAL 118 N 0.72 2.03 -0.03 -1.59 1.01 0.10 -1.12 120.40 121.52 3hy2 s VAL 118 Ca 0.32 -1.49 -0.30 0.00 0.00 0.00 0.00 61.98 60.51 3hy2 s VAL 118 Cb -0.17 -2.14 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 3hy2 s VAL 118 CO 0.15 0.00 1.43 -1.10 0.00 0.00 0.00 175.10 175.58 3hy2 s GLN 119 N 1.18 4.26 0.09 2.72 -0.21 -1.26 -0.79 119.66 125.64 3hy2 s GLN 119 Ca -0.07 1.97 0.01 0.00 0.02 0.00 0.00 55.36 57.28 3hy2 s GLN 119 Cb -0.19 -3.66 -0.04 0.00 1.00 0.00 0.00 33.01 30.12 3hy2 s GLN 119 CO -0.06 -0.63 -0.05 -1.12 -2.12 0.00 0.00 175.29 171.31 3hy2 s SER 120 N 2.12 0.89 0.42 5.90 0.01 -0.31 -4.77 113.70 117.95 3hy2 s SER 120 Ca 0.64 -1.02 0.08 0.00 1.31 0.00 0.00 55.95 56.96 3hy2 s SER 120 Cb -0.31 0.14 -0.01 0.00 0.21 0.00 0.00 66.02 66.05 3hy2 s SER 120 CO 0.25 -0.52 0.45 0.42 0.41 0.00 0.00 173.24 174.25 3hy2 s THR 121 N -3.74 2.82 0.39 1.44 -4.23 -1.26 -4.22 115.64 106.83 3hy2 s THR 121 Ca 0.11 -1.21 0.07 0.00 -1.18 0.00 0.00 61.69 59.49 3hy2 s THR 121 Cb 0.06 -3.01 0.29 0.00 1.34 0.00 0.00 72.50 71.19 3hy2 s THR 121 CO -0.06 -0.00 2.00 0.25 -0.54 0.00 0.00 174.62 176.26 3hy2 h LEU 122 N 0.88 0.56 -0.51 4.79 5.85 -1.98 -1.95 115.31 122.95 3hy2 h LEU 122 Ca -0.41 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.35 3hy2 h LEU 122 Cb 1.27 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 42.14 3hy2 h LEU 122 CO 0.53 0.37 0.27 0.28 -0.34 0.00 0.00 178.44 179.55 3hy2 h SER 123 N 0.64 0.40 -0.35 1.25 0.02 -1.99 -0.87 113.55 112.65 3hy2 h SER 123 Ca 0.25 0.02 0.02 0.00 -0.84 0.00 0.00 61.79 61.25 3hy2 h SER 123 Cb 0.19 -0.05 -0.03 0.00 0.14 0.00 0.00 62.40 62.65 3hy2 h SER 123 CO -0.07 0.28 0.18 0.44 -1.14 0.00 0.00 176.83 176.52 3hy2 h ASP 124 N 0.53 0.28 -0.66 3.07 3.32 -1.76 -2.91 116.42 118.28 3hy2 h ASP 124 Ca 0.22 0.01 0.06 0.00 0.02 0.00 0.00 57.03 57.34 3hy2 h ASP 124 Cb 0.11 -0.04 -0.05 0.00 0.22 0.00 0.00 39.33 39.56 3hy2 h ASP 124 CO -0.14 0.21 0.37 0.25 -1.72 0.00 0.00 179.24 178.20 3hy2 h LEU 125 N 0.38 0.55 -2.27 1.55 6.46 -0.95 -2.56 115.31 118.46 3hy2 h LEU 125 Ca 0.14 0.03 0.01 0.00 -0.12 0.00 0.00 57.88 57.95 3hy2 h LEU 125 Cb 0.04 -0.08 -0.00 0.00 -0.73 0.00 0.00 40.66 39.89 3hy2 h LEU 125 CO -0.09 0.35 0.04 -0.09 -0.62 0.00 0.00 178.44 178.04 3hy2 h ARG 126 N 0.68 0.00 -0.84 1.25 2.43 -0.97 0.02 114.38 116.95 3hy2 h ARG 126 Ca 0.30 0.00 0.10 0.00 -0.81 0.00 0.00 59.98 59.56 3hy2 h ARG 126 Cb 0.18 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.67 3hy2 h ARG 126 CO -0.18 0.00 0.54 0.28 -1.51 0.00 0.00 179.97 179.10 3hy2 h VAL 127 N 0.00 0.95 0.18 0.20 2.07 -1.38 0.30 116.25 118.58 3hy2 h VAL 127 Ca 0.02 -0.27 -0.35 0.00 0.82 0.00 0.00 66.70 66.92 3hy2 h VAL 127 Cb 0.11 0.09 0.01 0.00 -1.52 0.00 0.00 31.29 29.98 3hy2 h VAL 127 CO -0.00 0.14 -1.73 1.88 0.02 0.00 0.00 177.57 177.88 3hy2 h TYR 128 N 0.79 0.70 0.00 1.57 -1.99 -1.15 -3.42 116.97 113.47 3hy2 h TYR 128 Ca 0.39 -0.51 0.00 0.00 2.00 0.00 0.00 58.73 60.61 3hy2 h TYR 128 Cb 0.44 -0.03 0.00 0.00 2.00 0.00 0.00 36.73 39.14 3hy2 h TYR 128 CO -0.00 1.68 -1.40 1.28 -0.00 0.00 0.00 178.16 179.71 3hy2 n LEU 129 N -3.62 0.14 0.00 3.88 4.77 -0.66 -5.06 117.00 116.45 3hy2 n LEU 129 Ca -0.25 -0.11 0.00 0.00 -0.03 0.00 0.00 56.01 55.62 3hy2 n LEU 129 Cb 1.06 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.15 3hy2 n LEU 129 CO 0.50 0.04 0.00 0.61 -1.33 0.00 0.00 177.39 177.21 3hy2 n GLY 130 N 1.63 3.35 0.03 -0.72 0.00 0.09 -1.13 105.19 108.43 3hy2 n GLY 130 Ca -0.01 -0.04 0.09 0.00 0.00 0.00 0.00 46.02 46.06 3hy2 n GLY 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hy2 n ALA 131 N 10.68 2.60 1.49 4.61 0.00 -1.26 -1.78 120.51 136.84 3hy2 n ALA 131 Ca 0.00 -0.13 0.14 0.00 0.00 0.00 0.00 53.44 53.45 3hy2 n ALA 131 Cb 0.00 -1.27 0.59 0.00 0.00 0.00 0.00 19.45 18.77 3hy2 n ALA 131 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3hy2 n SER 132 N -0.72 0.82 -4.67 0.00 7.64 -0.28 -4.92 113.62 111.48 3hy2 n SER 132 Ca 0.13 -0.97 -0.42 0.00 1.01 0.00 0.00 58.87 58.61 3hy2 n SER 132 Cb 0.07 -0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.25 3hy2 n SER 132 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 3hy2 s THR 133 N -2.27 3.77 0.66 0.44 2.01 -0.74 -4.98 115.64 114.53 3hy2 s THR 133 Ca 0.33 1.06 -0.13 0.00 0.31 0.00 0.00 61.69 63.26 3hy2 s THR 133 Cb 0.20 -3.68 -0.00 0.00 0.01 0.00 0.00 72.50 69.03 3hy2 s THR 133 CO 0.43 -0.05 1.06 -2.16 -0.69 0.00 0.00 174.62 173.21 3hy2 s PRO 134 N 3.09 3.01 -1.30 4.92 0.04 -1.26 -4.94 135.00 138.55 3hy2 s PRO 134 Ca 0.65 1.09 -0.15 0.00 0.04 0.00 0.00 61.00 62.63 3hy2 s PRO 134 Cb -0.30 -1.99 0.10 0.00 0.04 0.00 0.00 34.50 32.35 3hy2 s PRO 134 CO 0.25 -1.05 1.76 -3.47 0.04 0.00 0.00 177.00 174.53 3hy2 n ASP 135 N -2.71 4.85 -4.71 6.66 2.03 -1.26 -4.97 116.55 116.44 3hy2 n ASP 135 Ca 0.08 -2.95 -0.42 0.00 0.52 0.00 0.00 54.79 52.03 3hy2 n ASP 135 Cb 0.53 -1.65 -0.03 0.00 -0.72 0.00 0.00 41.12 39.25 3hy2 n ASP 135 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3hy2 s LEU 136 N 2.58 4.37 0.00 -2.67 1.43 -1.26 -4.94 118.68 118.19 3hy2 s LEU 136 Ca 0.48 2.52 0.10 0.00 -1.03 0.00 0.00 54.13 56.20 3hy2 s LEU 136 Cb 0.05 -3.58 0.08 0.00 0.03 0.00 0.00 46.19 42.76 3hy2 s LEU 136 CO 0.02 -0.81 0.82 0.00 0.23 0.00 0.00 176.35 176.61