#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dhh h THR 3 N 0.00 0.91 -0.41 2.46 2.02 -2.05 0.53 112.91 116.37 3dhh h THR 3 Ca 0.00 -0.04 0.05 0.00 0.77 0.00 0.00 66.41 67.19 3dhh h THR 3 Cb 0.00 0.93 -0.04 0.00 -1.74 0.00 0.00 68.15 67.30 3dhh h THR 3 CO 0.00 0.01 0.16 0.25 0.37 0.00 0.00 175.52 176.31 3dhh h LEU 4 N -0.16 0.18 -0.50 2.58 5.85 -2.05 -1.76 115.31 119.45 3dhh h LEU 4 Ca -0.01 0.04 -0.04 0.00 0.84 0.00 0.00 57.88 58.70 3dhh h LEU 4 Cb 0.12 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 3dhh h LEU 4 CO 0.02 0.14 0.14 0.00 -0.34 0.00 0.00 178.44 178.41 3dhh h ALA 5 N 1.25 0.66 -0.69 1.25 0.00 -1.97 -0.46 119.26 119.30 3dhh h ALA 5 Ca 0.19 -0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.94 3dhh h ALA 5 Cb 0.16 -0.19 -0.05 0.00 0.00 0.00 0.00 17.79 17.70 3dhh h ALA 5 CO -0.18 0.33 0.41 -0.44 0.00 0.00 0.00 179.25 179.38 3dhh h ASP 6 N 0.69 0.64 -0.21 0.00 3.32 0.22 -0.78 116.42 120.30 3dhh h ASP 6 Ca 0.16 0.01 -0.16 0.00 0.02 0.00 0.00 57.03 57.06 3dhh h ASP 6 Cb 0.30 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.73 3dhh h ASP 6 CO -0.00 0.43 -0.47 1.56 -1.72 0.00 0.00 179.24 179.04 3dhh h GLN 7 N 0.78 0.78 -0.61 3.56 4.20 -1.11 -1.29 115.11 121.42 3dhh h GLN 7 Ca 0.29 -0.45 0.05 0.00 0.06 0.00 0.00 58.65 58.60 3dhh h GLN 7 Cb 0.11 0.03 -0.05 0.00 0.30 0.00 0.00 27.48 27.87 3dhh h GLN 7 CO -0.15 1.08 0.34 0.00 -0.67 0.00 0.00 178.83 179.43 3dhh h ALA 8 N 0.85 0.80 -0.32 3.87 0.00 -0.81 -3.20 119.26 120.45 3dhh h ALA 8 Ca 0.03 0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.79 3dhh h ALA 8 Cb 1.04 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.71 3dhh h ALA 8 CO 0.10 0.02 -0.46 1.25 0.00 0.00 0.00 179.25 180.16 3dhh h LEU 9 N 0.64 0.92 -5.58 0.00 5.85 -0.95 -3.36 115.31 112.83 3dhh h LEU 9 Ca 0.26 -0.45 -0.70 0.00 0.84 0.00 0.00 57.88 57.84 3dhh h LEU 9 Cb 0.14 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.89 3dhh h LEU 9 CO -0.16 1.24 3.40 1.41 -0.34 0.00 0.00 178.44 183.99 3dhh n HIS 10 N -4.03 3.02 -4.32 1.25 8.25 -0.51 -4.85 115.22 114.04 3dhh n HIS 10 Ca -0.03 -3.02 -0.17 0.00 -0.26 0.00 0.00 57.72 54.23 3dhh n HIS 10 Cb 0.58 -2.50 -0.10 0.00 1.12 0.00 0.00 29.99 29.09 3dhh n HIS 10 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 3dhh s ASN 11 N 2.62 2.36 -0.23 0.41 4.22 -1.26 -4.94 114.94 118.12 3dhh s ASN 11 Ca 0.57 -1.00 0.11 0.00 -2.14 0.00 0.00 52.86 50.40 3dhh s ASN 11 Cb 0.16 -0.10 0.44 0.00 1.28 0.00 0.00 41.25 43.02 3dhh s ASN 11 CO -0.07 -0.20 1.20 0.59 -2.04 0.00 0.00 177.10 176.57 3dhh n ASN 12 N -0.26 2.86 -4.69 3.54 4.13 -1.26 -4.64 115.26 114.93 3dhh n ASN 12 Ca -0.09 -3.63 -0.42 0.00 1.68 0.00 0.00 54.58 52.11 3dhh n ASN 12 Cb 0.60 -0.44 -0.03 0.00 -1.54 0.00 0.00 39.78 38.37 3dhh n ASN 12 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 3dhh s ASN 13 N -3.32 7.05 0.11 6.41 0.02 -1.26 -0.57 114.94 123.38 3dhh s ASN 13 Ca 0.42 1.84 0.06 0.00 -1.02 0.00 0.00 52.86 54.16 3dhh s ASN 13 Cb 0.38 -2.56 -0.04 0.00 0.02 0.00 0.00 41.25 39.06 3dhh s ASN 13 CO -0.03 -0.57 -0.15 0.68 0.02 0.00 0.00 177.10 177.04 3dhh s VAL 14 N 2.11 1.36 0.00 1.60 -7.23 -0.15 -4.37 120.40 113.71 3dhh s VAL 14 Ca 0.56 -1.62 0.00 0.00 -1.81 0.00 0.00 61.98 59.11 3dhh s VAL 14 Cb -0.25 -1.45 0.00 0.00 0.56 0.00 0.00 36.38 35.24 3dhh s VAL 14 CO 0.23 -0.33 0.00 0.61 -0.31 0.00 0.00 175.10 175.30 3dhh n GLY 15 N 0.75 2.83 3.80 2.32 0.00 -0.27 -1.28 105.19 113.34 3dhh n GLY 15 Ca -0.17 -1.38 -0.34 0.00 0.00 0.00 0.00 46.02 44.13 3dhh n GLY 15 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3dhh s PRO 16 N -2.08 4.02 -0.28 1.61 0.04 -1.18 -0.92 135.00 136.21 3dhh s PRO 16 Ca 0.00 1.31 -0.06 0.00 0.04 0.00 0.00 61.00 62.29 3dhh s PRO 16 Cb 0.00 -2.21 0.01 0.00 0.04 0.00 0.00 34.50 32.34 3dhh s PRO 16 CO 0.00 -0.24 0.05 0.42 0.04 0.00 0.00 177.00 177.27 3dhh s ILE 17 N -1.98 3.75 -0.20 0.56 1.09 0.12 -1.68 121.20 122.86 3dhh s ILE 17 Ca 0.64 -0.74 -0.07 0.00 -1.10 0.00 0.00 60.65 59.38 3dhh s ILE 17 Cb -0.15 -2.92 -0.03 0.00 -1.06 0.00 0.00 42.46 38.29 3dhh s ILE 17 CO 0.19 0.11 0.05 -0.63 -0.10 0.00 0.00 174.94 174.56 3dhh s ILE 18 N 1.47 4.48 0.59 2.92 -1.09 -0.53 -1.15 121.20 127.89 3dhh s ILE 18 Ca 0.02 -0.13 -0.16 0.00 -2.23 0.00 0.00 60.65 58.14 3dhh s ILE 18 Cb -0.17 -3.03 -0.04 0.00 -1.58 0.00 0.00 42.46 37.64 3dhh s ILE 18 CO 0.01 0.43 1.07 0.00 -1.23 0.00 0.00 174.94 175.22 3dhh s ARG 19 N 0.72 3.30 0.20 2.79 1.70 -0.63 -0.77 118.95 126.25 3dhh s ARG 19 Ca 0.02 1.27 -0.32 0.00 -0.47 0.00 0.00 55.73 56.24 3dhh s ARG 19 Cb -0.14 -2.03 -0.15 0.00 -0.57 0.00 0.00 34.95 32.07 3dhh s ARG 19 CO 0.02 -0.84 1.17 0.00 -1.08 0.00 0.00 175.30 174.58 3dhh n ALA 20 N -1.93 -0.41 0.00 7.88 0.00 0.09 -4.61 120.51 121.53 3dhh n ALA 20 Ca 0.09 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.98 3dhh n ALA 20 Cb 0.53 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.91 3dhh n ALA 20 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dhh n GLY 21 N 1.91 -0.09 0.00 0.00 0.00 -1.26 -4.96 105.19 100.79 3dhh n GLY 21 Ca 0.14 -1.51 0.13 0.00 0.00 0.00 0.00 46.02 44.78 3dhh n GLY 21 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3dhh n ASP 22 N 1.70 0.00 0.00 1.61 3.85 -1.26 -3.15 116.55 119.30 3dhh n ASP 22 Ca 0.00 -0.50 0.11 0.00 -0.71 0.00 0.00 54.79 53.69 3dhh n ASP 22 Cb 0.00 -0.13 -0.06 0.00 -1.35 0.00 0.00 41.12 39.58 3dhh n ASP 22 CO 0.00 0.00 0.00 0.18 -1.01 0.00 0.00 177.20 176.37 3dhh n LEU 23 N -1.13 0.78 0.38 -2.12 7.99 -1.26 -4.55 117.00 117.09 3dhh n LEU 23 Ca 0.17 -0.33 -0.18 0.00 -0.01 0.00 0.00 56.01 55.66 3dhh n LEU 23 Cb 0.15 -0.04 -0.09 0.00 -0.11 0.00 0.00 43.42 43.32 3dhh n LEU 23 CO 0.17 0.18 0.53 0.58 -1.51 0.00 0.00 177.39 177.35 3dhh h VAL 24 N 0.00 0.00 -0.33 4.08 2.07 -1.80 -1.20 116.25 119.07 3dhh h VAL 24 Ca 0.00 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.42 3dhh h VAL 24 Cb 0.58 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 3dhh h VAL 24 CO 0.00 0.00 -0.20 -0.33 0.02 0.00 0.00 177.57 177.06 3dhh h GLU 25 N -1.08 0.73 -0.87 1.57 4.39 -1.84 -2.07 114.58 115.40 3dhh h GLU 25 Ca -0.09 -0.33 0.11 0.00 0.34 0.00 0.00 59.36 59.39 3dhh h GLU 25 Cb 0.87 -0.01 -0.07 0.00 -0.10 0.00 0.00 28.75 29.45 3dhh h GLU 25 CO 0.08 0.94 0.57 -1.35 -1.16 0.00 0.00 179.01 178.08 3dhh h PRO 26 N 0.50 0.77 -0.18 2.33 0.11 -1.80 0.38 132.00 134.11 3dhh h PRO 26 Ca 0.07 -0.05 -0.22 0.00 0.11 0.00 0.00 66.00 65.92 3dhh h PRO 26 Cb 0.75 -0.17 0.01 0.00 0.11 0.00 0.00 31.00 31.69 3dhh h PRO 26 CO 0.06 0.51 -0.74 0.28 -0.21 0.00 0.00 178.00 177.90 3dhh h VAL 27 N 0.79 1.27 0.25 3.15 2.07 -0.93 -0.58 116.25 122.29 3dhh h VAL 27 Ca 0.42 -1.93 -0.01 0.00 0.82 0.00 0.00 66.70 66.00 3dhh h VAL 27 Cb 0.52 1.91 0.00 0.00 -1.52 0.00 0.00 31.29 32.20 3dhh h VAL 27 CO -0.18 0.62 -0.13 0.40 0.02 0.00 0.00 177.57 178.29 3dhh h ILE 28 N 0.57 0.72 -0.70 4.57 2.04 -0.81 0.86 117.51 124.77 3dhh h ILE 28 Ca -0.04 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.95 3dhh h ILE 28 Cb 1.36 0.72 -0.09 0.00 -0.74 0.00 0.00 36.82 38.08 3dhh h ILE 28 CO 0.15 0.00 0.25 -0.33 0.00 0.00 0.00 178.15 178.22 3dhh h GLU 29 N -0.36 0.38 -0.47 2.37 5.08 -0.94 -2.09 114.58 118.55 3dhh h GLU 29 Ca -0.03 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.23 3dhh h GLU 29 Cb 0.29 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 3dhh h GLU 29 CO 0.05 0.25 -0.01 1.15 -1.00 0.00 0.00 179.01 179.45 3dhh h THR 30 N 0.39 1.26 -0.74 1.13 2.02 -0.85 -1.48 112.91 114.65 3dhh h THR 30 Ca 0.38 -1.07 0.09 0.00 0.77 0.00 0.00 66.41 66.57 3dhh h THR 30 Cb 0.55 1.02 -0.07 0.00 -1.74 0.00 0.00 68.15 67.91 3dhh h THR 30 CO -0.39 0.37 0.39 0.00 0.37 0.00 0.00 175.52 176.26 3dhh h ALA 31 N 0.92 1.03 -0.14 6.16 0.00 -0.46 0.76 119.26 127.54 3dhh h ALA 31 Ca 0.13 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 3dhh h ALA 31 Cb 0.52 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3dhh h ALA 31 CO 0.03 0.01 0.04 0.93 0.00 0.00 0.00 179.25 180.25 3dhh h GLU 32 N 0.67 0.22 -0.28 0.00 5.08 -1.05 -2.71 114.58 116.51 3dhh h GLU 32 Ca 0.36 -0.05 -0.05 0.00 -1.00 0.00 0.00 59.36 58.62 3dhh h GLU 32 Cb 0.35 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 3dhh h GLU 32 CO -0.25 0.35 -0.03 0.82 -1.00 0.00 0.00 179.01 178.90 3dhh h ILE 33 N 0.04 1.27 -0.01 3.13 2.04 -0.93 -3.16 117.51 119.90 3dhh h ILE 33 Ca 0.04 -1.00 0.00 0.00 1.00 0.00 0.00 64.86 64.91 3dhh h ILE 33 Cb 0.23 1.36 0.00 0.00 -0.74 0.00 0.00 36.82 37.67 3dhh h ILE 33 CO -0.00 0.32 -0.06 0.47 0.00 0.00 0.00 178.15 178.88 3dhh n ASP 34 N -4.56 0.59 -3.17 1.72 8.00 0.23 -3.90 116.55 115.46 3dhh n ASP 34 Ca -0.03 -0.91 -0.24 0.00 0.71 0.00 0.00 54.79 54.32 3dhh n ASP 34 Cb 0.28 -0.03 -0.05 0.00 -0.02 0.00 0.00 41.12 41.29 3dhh n ASP 34 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3dhh n ASN 35 N -0.70 2.44 -4.75 -2.24 4.13 -1.02 -4.72 115.26 108.40 3dhh n ASN 35 Ca 0.18 -3.24 -0.41 0.00 1.68 0.00 0.00 54.58 52.79 3dhh n ASN 35 Cb 0.25 -0.62 -0.02 0.00 -1.54 0.00 0.00 39.78 37.86 3dhh n ASN 35 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 3dhh s PRO 36 N -2.48 4.19 0.00 3.52 0.04 -1.25 -1.61 135.00 137.41 3dhh s PRO 36 Ca 0.42 2.45 0.00 0.00 0.04 0.00 0.00 61.00 63.90 3dhh s PRO 36 Cb 0.24 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.73 3dhh s PRO 36 CO -0.09 -0.52 0.00 0.41 0.04 0.00 0.00 177.00 176.85 3dhh n GLY 37 N 1.97 0.44 3.59 0.56 0.00 -1.26 -5.02 105.19 105.47 3dhh n GLY 37 Ca 0.07 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 3dhh n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dhh s LYS 38 N -0.37 3.00 0.19 1.61 1.02 -0.63 -5.11 119.74 119.45 3dhh s LYS 38 Ca 0.00 -0.50 -0.30 0.00 0.02 0.00 0.00 55.97 55.19 3dhh s LYS 38 Cb 0.00 -2.71 -0.08 0.00 -0.52 0.00 0.00 37.83 34.52 3dhh s LYS 38 CO 0.00 0.59 1.09 -2.00 -0.92 0.00 0.00 175.35 174.10 3dhh s GLU 39 N -0.59 4.62 -0.20 1.68 2.12 -1.26 -4.97 118.70 120.10 3dhh s GLU 39 Ca 0.09 1.70 -0.06 0.00 0.36 0.00 0.00 54.97 57.06 3dhh s GLU 39 Cb -0.12 -3.27 -0.03 0.00 0.26 0.00 0.00 34.13 30.97 3dhh s GLU 39 CO 0.02 0.12 0.03 0.42 -0.54 0.00 0.00 175.26 175.31 3dhh s ILE 40 N -0.37 4.35 -0.05 -3.70 -1.09 -1.26 -4.53 121.20 114.55 3dhh s ILE 40 Ca 0.48 -0.18 -0.03 0.00 -2.23 0.00 0.00 60.65 58.69 3dhh s ILE 40 Cb -0.29 -2.97 -0.04 0.00 -1.58 0.00 0.00 42.46 37.58 3dhh s ILE 40 CO 0.35 0.43 0.11 0.42 -1.23 0.00 0.00 174.94 175.01 3dhh s THR 41 N 0.81 5.02 -0.08 2.92 -4.23 -0.07 -4.94 115.64 115.07 3dhh s THR 41 Ca 0.02 -0.17 0.00 0.00 -1.18 0.00 0.00 61.69 60.36 3dhh s THR 41 Cb -0.14 -3.25 0.02 0.00 1.34 0.00 0.00 72.50 70.47 3dhh s THR 41 CO 0.02 0.45 -0.06 -0.69 -0.54 0.00 0.00 174.62 173.81 3dhh s VAL 42 N -1.13 0.77 -0.20 2.29 1.01 -1.26 -0.80 120.40 121.08 3dhh s VAL 42 Ca 0.20 -0.18 -0.01 0.00 0.00 0.00 0.00 61.98 61.99 3dhh s VAL 42 Cb -0.12 -0.80 0.00 0.00 0.00 0.00 0.00 36.38 35.46 3dhh s VAL 42 CO 0.11 0.30 -0.12 -1.61 0.00 0.00 0.00 175.10 173.78 3dhh s GLU 43 N 1.38 3.20 -0.31 2.72 2.02 -0.14 -4.98 118.70 122.59 3dhh s GLU 43 Ca -0.03 -0.73 -0.17 0.00 0.02 0.00 0.00 54.97 54.07 3dhh s GLU 43 Cb -0.14 -2.78 -0.02 0.00 0.10 0.00 0.00 34.13 31.30 3dhh s GLU 43 CO -0.03 -0.17 0.44 0.34 0.02 0.00 0.00 175.26 175.86 3dhh s ASP 44 N 1.31 6.29 -0.15 -0.19 3.68 -1.26 -1.31 116.67 125.05 3dhh s ASP 44 Ca 0.04 0.12 0.18 0.00 2.13 0.00 0.00 52.55 55.02 3dhh s ASP 44 Cb -0.14 -2.24 0.39 0.00 -1.45 0.00 0.00 42.92 39.48 3dhh s ASP 44 CO -0.07 -0.33 1.26 0.54 0.13 0.00 0.00 175.17 176.70 3dhh n ARG 45 N 5.52 2.02 0.00 4.34 5.12 0.00 -5.01 116.66 128.65 3dhh n ARG 45 Ca -0.07 -2.66 0.00 0.00 -1.93 0.00 0.00 57.85 53.19 3dhh n ARG 45 Cb 0.50 -1.63 0.00 0.00 -1.16 0.00 0.00 32.46 30.16 3dhh n ARG 45 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 3dhh n ARG 46 N -1.01 0.00 0.19 5.56 0.63 -1.26 -4.03 116.66 116.74 3dhh n ARG 46 Ca 0.18 0.00 0.10 0.00 -0.92 0.00 0.00 57.85 57.21 3dhh n ARG 46 Cb 0.74 0.00 0.12 0.00 0.45 0.00 0.00 32.46 33.77 3dhh n ARG 46 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3dhh h ALA 47 N 0.00 0.88 -2.80 5.13 0.00 -1.96 -3.41 119.26 117.10 3dhh h ALA 47 Ca 0.00 -0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 3dhh h ALA 47 Cb 0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 17.79 17.66 3dhh h ALA 47 CO 0.00 0.11 -0.03 1.52 0.00 0.00 0.00 179.25 180.86 3dhh s TYR 48 N -3.19 -0.23 -0.07 0.00 -0.85 -1.26 -0.73 117.35 111.03 3dhh s TYR 48 Ca 0.05 -0.08 0.03 0.00 -0.52 0.00 0.00 57.07 56.55 3dhh s TYR 48 Cb 0.06 0.31 0.01 0.00 0.38 0.00 0.00 41.96 42.72 3dhh s TYR 48 CO 0.70 -0.75 -0.15 0.08 -1.52 0.00 0.00 175.55 173.91 3dhh s VAL 49 N -3.81 1.36 -0.35 -3.49 1.01 0.05 -0.82 120.40 114.35 3dhh s VAL 49 Ca 0.04 -0.61 -0.15 0.00 0.00 0.00 0.00 61.98 61.26 3dhh s VAL 49 Cb 0.01 -1.22 -0.01 0.00 0.00 0.00 0.00 36.38 35.16 3dhh s VAL 49 CO -0.11 0.40 0.33 -0.60 0.00 0.00 0.00 175.10 175.13 3dhh s ARG 50 N 0.56 3.50 -0.13 2.72 3.52 -0.43 -1.45 118.95 127.24 3dhh s ARG 50 Ca -0.15 -0.52 0.01 0.00 -0.13 0.00 0.00 55.73 54.93 3dhh s ARG 50 Cb -0.16 -3.82 -0.01 0.00 -1.56 0.00 0.00 34.95 29.40 3dhh s ARG 50 CO 0.05 -0.52 -0.15 0.42 -0.81 0.00 0.00 175.30 174.28 3dhh s ILE 51 N 1.93 2.80 0.05 4.11 1.01 -0.68 -0.96 121.20 129.46 3dhh s ILE 51 Ca 0.10 -0.74 -0.02 0.00 0.00 0.00 0.00 60.65 59.98 3dhh s ILE 51 Cb -0.17 -2.16 -0.03 0.00 0.01 0.00 0.00 42.46 40.10 3dhh s ILE 51 CO 0.11 0.53 0.01 0.00 0.00 0.00 0.00 174.94 175.59 3dhh s ALA 52 N 0.48 0.38 0.17 9.38 0.00 0.02 -3.08 121.76 129.10 3dhh s ALA 52 Ca -0.11 -1.09 -0.02 0.00 0.00 0.00 0.00 51.96 50.74 3dhh s ALA 52 Cb -0.16 0.30 -0.04 0.00 0.00 0.00 0.00 23.12 23.22 3dhh s ALA 52 CO 0.05 -0.39 0.12 0.00 0.00 0.00 0.00 175.76 175.55 3dhh s ALA 53 N -3.83 0.88 -0.20 0.00 0.00 -0.41 -0.89 121.76 117.31 3dhh s ALA 53 Ca 0.06 -1.50 -0.29 0.00 0.00 0.00 0.00 51.96 50.23 3dhh s ALA 53 Cb 0.07 1.10 0.00 0.00 0.00 0.00 0.00 23.12 24.29 3dhh s ALA 53 CO -0.10 -0.56 1.07 -1.21 0.00 0.00 0.00 175.76 174.96 3dhh s GLU 54 N -4.09 4.28 0.00 0.00 0.41 -1.26 -0.98 118.70 117.06 3dhh s GLU 54 Ca 0.30 1.41 0.00 0.00 -0.41 0.00 0.00 54.97 56.27 3dhh s GLU 54 Cb 0.07 -3.64 0.00 0.00 -1.78 0.00 0.00 34.13 28.77 3dhh s GLU 54 CO 0.06 -0.60 0.00 0.41 -0.49 0.00 0.00 175.26 174.65 3dhh n GLY 55 N 3.33 1.43 3.38 -1.39 0.00 0.26 -4.81 105.19 107.39 3dhh n GLY 55 Ca 0.12 -0.09 -0.13 0.00 0.00 0.00 0.00 46.02 45.92 3dhh n GLY 55 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3dhh s GLU 56 N 0.00 0.55 -0.07 1.61 2.12 -1.26 -2.11 118.70 119.54 3dhh s GLU 56 Ca 0.00 0.72 -0.02 0.00 0.36 0.00 0.00 54.97 56.03 3dhh s GLU 56 Cb 0.00 0.22 0.03 0.00 0.26 0.00 0.00 34.13 34.64 3dhh s GLU 56 CO 0.00 -0.09 0.04 -1.17 -0.54 0.00 0.00 175.26 173.50 3dhh s LEU 57 N 0.51 0.39 -0.12 2.70 0.20 -0.12 -4.78 118.68 117.47 3dhh s LEU 57 Ca -0.02 -0.08 -0.07 0.00 0.69 0.00 0.00 54.13 54.65 3dhh s LEU 57 Cb -0.04 -0.30 -0.04 0.00 -0.43 0.00 0.00 46.19 45.38 3dhh s LEU 57 CO -0.03 -0.24 0.12 -0.63 -0.29 0.00 0.00 176.35 175.29 3dhh s ILE 58 N 2.07 5.36 -0.17 6.68 1.01 -1.26 -0.98 121.20 133.91 3dhh s ILE 58 Ca 0.05 0.16 0.01 0.00 0.00 0.00 0.00 60.65 60.87 3dhh s ILE 58 Cb -0.13 -3.34 0.02 0.00 0.01 0.00 0.00 42.46 39.02 3dhh s ILE 58 CO -0.05 0.60 -0.21 -0.76 0.00 0.00 0.00 174.94 174.53 3dhh s LEU 59 N -0.89 2.12 -0.01 2.97 1.43 -0.03 -4.63 118.68 119.64 3dhh s LEU 59 Ca 0.14 -0.63 -0.07 0.00 -1.03 0.00 0.00 54.13 52.54 3dhh s LEU 59 Cb -0.12 -1.47 -0.05 0.00 0.03 0.00 0.00 46.19 44.59 3dhh s LEU 59 CO 0.03 0.03 0.25 0.42 0.23 0.00 0.00 176.35 177.31 3dhh s THR 60 N 1.14 5.33 0.22 5.49 -4.23 -1.26 -0.88 115.64 121.44 3dhh s THR 60 Ca 0.01 0.18 -0.08 0.00 -1.18 0.00 0.00 61.69 60.62 3dhh s THR 60 Cb -0.14 -3.55 0.16 0.00 1.34 0.00 0.00 72.50 70.32 3dhh s THR 60 CO -0.09 0.41 1.75 -0.09 -0.54 0.00 0.00 174.62 176.05 3dhh h ARG 61 N 4.16 0.43 -0.39 3.99 2.43 -1.38 -0.94 114.38 122.68 3dhh h ARG 61 Ca -0.51 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 58.62 3dhh h ARG 61 Cb 1.20 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.64 3dhh h ARG 61 CO 0.65 0.28 0.20 -0.22 -1.51 0.00 0.00 179.97 179.37 3dhh h LYS 62 N 0.44 0.56 -0.33 0.20 3.64 -1.93 0.27 116.57 119.41 3dhh h LYS 62 Ca 0.33 -0.08 -0.07 0.00 -1.27 0.00 0.00 60.65 59.56 3dhh h LYS 62 Cb 0.42 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 3dhh h LYS 62 CO -0.32 0.48 -0.09 1.15 -2.27 0.00 0.00 179.45 178.40 3dhh h THR 63 N 0.50 1.28 -0.45 1.00 2.02 -1.91 -2.37 112.91 112.98 3dhh h THR 63 Ca 0.14 -1.14 0.02 0.00 0.77 0.00 0.00 66.41 66.19 3dhh h THR 63 Cb 0.10 1.34 -0.03 0.00 -1.74 0.00 0.00 68.15 67.82 3dhh h THR 63 CO -0.02 0.37 0.26 0.25 0.37 0.00 0.00 175.52 176.75 3dhh h LEU 64 N 0.42 0.42 -0.30 2.58 5.85 -0.65 -0.15 115.31 123.49 3dhh h LEU 64 Ca 0.08 0.00 0.07 0.00 0.84 0.00 0.00 57.88 58.87 3dhh h LEU 64 Cb 0.59 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.47 3dhh h LEU 64 CO 0.03 0.30 -0.13 -0.08 -0.34 0.00 0.00 178.44 178.23 3dhh h GLU 65 N 0.53 -0.07 -0.53 1.25 4.81 -0.46 0.18 114.58 120.28 3dhh h GLU 65 Ca 0.18 0.01 0.05 0.00 -0.13 0.00 0.00 59.36 59.46 3dhh h GLU 65 Cb 0.02 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.37 3dhh h GLU 65 CO -0.08 -0.05 0.27 1.49 -0.73 0.00 0.00 179.01 179.90 3dhh h GLU 66 N -0.08 0.50 -0.09 1.92 4.81 -0.83 -0.27 114.58 120.53 3dhh h GLU 66 Ca 0.15 -0.03 -0.15 0.00 -0.13 0.00 0.00 59.36 59.21 3dhh h GLU 66 Cb 0.31 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 3dhh h GLU 66 CO -0.35 0.33 -0.58 1.96 -0.73 0.00 0.00 179.01 179.64 3dhh h GLN 67 N 0.52 0.30 0.04 1.92 1.08 -0.76 -3.12 115.11 115.08 3dhh h GLN 67 Ca 0.23 -0.20 -0.23 0.00 -1.45 0.00 0.00 58.65 57.01 3dhh h GLN 67 Cb 0.15 0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 27.60 3dhh h GLN 67 CO -0.17 0.80 -1.00 1.25 -0.95 0.00 0.00 178.83 178.76 3dhh h LEU 68 N 0.23 0.35 0.00 1.46 5.85 -0.48 -3.43 115.31 119.29 3dhh h LEU 68 Ca -0.00 -0.31 0.00 0.00 0.84 0.00 0.00 57.88 58.40 3dhh h LEU 68 Cb 1.09 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 42.01 3dhh h LEU 68 CO 0.09 1.16 0.00 0.61 -0.34 0.00 0.00 178.44 179.96 3dhh n GLY 69 N 1.11 0.71 3.28 3.75 0.00 -0.13 -5.06 105.19 108.85 3dhh n GLY 69 Ca -0.05 -0.29 -0.11 0.00 0.00 0.00 0.00 46.02 45.57 3dhh n GLY 69 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3dhh s ARG 70 N -0.76 0.95 0.21 1.61 1.70 -1.23 -5.07 118.95 116.36 3dhh s ARG 70 Ca 0.00 -0.67 -0.32 0.00 -0.47 0.00 0.00 55.73 54.27 3dhh s ARG 70 Cb 0.00 0.41 -0.15 0.00 -0.57 0.00 0.00 34.95 34.65 3dhh s ARG 70 CO 0.00 -0.34 1.25 -2.30 -1.08 0.00 0.00 175.30 172.83 3dhh n PRO 71 N 0.07 1.55 -3.72 3.89 -0.02 -1.26 -4.74 135.00 130.76 3dhh n PRO 71 Ca -0.17 0.55 -0.13 0.00 -2.02 0.00 0.00 63.50 61.74 3dhh n PRO 71 Cb 0.62 -2.10 -0.13 0.00 -0.02 0.00 0.00 33.50 31.87 3dhh n PRO 71 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 3dhh s PHE 72 N -0.24 -0.33 -0.05 6.00 5.36 -1.26 -5.08 117.98 122.38 3dhh s PHE 72 Ca 0.69 0.80 -0.02 0.00 -0.96 0.00 0.00 56.93 57.45 3dhh s PHE 72 Cb -0.75 0.03 -0.04 0.00 -0.34 0.00 0.00 43.02 41.92 3dhh s PHE 72 CO 0.52 -0.25 0.06 -0.80 -1.46 0.00 0.00 175.22 173.29 3dhh s ASN 73 N 1.41 5.62 0.31 6.13 0.01 -1.26 -4.85 114.94 122.30 3dhh s ASN 73 Ca -0.08 0.19 0.04 0.00 -0.71 0.00 0.00 52.86 52.30 3dhh s ASN 73 Cb -0.11 -1.63 0.66 0.00 0.41 0.00 0.00 41.25 40.59 3dhh s ASN 73 CO -0.08 0.33 1.85 -0.03 -1.51 0.00 0.00 177.10 177.65 3dhh h MET 74 N 4.57 0.85 -0.02 -0.60 4.05 -1.89 -1.11 114.93 120.78 3dhh h MET 74 Ca -0.51 -0.05 0.00 0.00 -0.28 0.00 0.00 59.70 58.87 3dhh h MET 74 Cb 1.19 -0.19 -0.00 0.00 -0.80 0.00 0.00 31.60 31.80 3dhh h MET 74 CO 0.59 0.56 0.03 0.37 0.23 0.00 0.00 176.91 178.68 3dhh h GLN 75 N 0.87 0.00 0.00 0.39 5.75 -1.90 -2.07 115.11 118.15 3dhh h GLN 75 Ca 0.47 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.96 3dhh h GLN 75 Cb 0.58 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.12 3dhh h GLN 75 CO -0.24 0.00 -0.09 0.93 -2.65 0.00 0.00 178.83 176.78 3dhh h GLU 76 N 0.00 0.00 -0.51 1.69 5.08 -1.62 -2.53 114.58 116.70 3dhh h GLU 76 Ca 0.01 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.51 3dhh h GLU 76 Cb 0.06 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 3dhh h GLU 76 CO -0.00 0.09 0.37 1.25 -1.00 0.00 0.00 179.01 179.71 3dhh h LEU 77 N 0.00 0.02 -1.78 1.33 5.85 -1.54 -1.45 115.31 117.74 3dhh h LEU 77 Ca -0.00 0.00 0.26 0.00 0.84 0.00 0.00 57.88 58.98 3dhh h LEU 77 Cb 0.31 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 3dhh h LEU 77 CO 0.01 0.01 0.67 -0.08 -0.34 0.00 0.00 178.44 178.72 3dhh h GLU 78 N 0.02 0.15 -0.59 1.25 4.81 -1.68 -0.17 114.58 118.38 3dhh h GLU 78 Ca 0.24 -0.01 0.13 0.00 -0.13 0.00 0.00 59.36 59.60 3dhh h GLU 78 Cb 0.95 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.26 3dhh h GLU 78 CO -0.01 0.10 0.41 0.82 -0.73 0.00 0.00 179.01 179.60 3dhh h ILE 79 N 0.16 0.81 0.00 2.32 2.04 -1.50 -3.27 117.51 118.07 3dhh h ILE 79 Ca 0.49 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 66.27 3dhh h ILE 79 Cb 1.65 0.56 0.00 0.00 -0.74 0.00 0.00 36.82 38.29 3dhh h ILE 79 CO -0.09 0.04 0.00 0.59 0.00 0.00 0.00 178.15 178.69 3dhh n ASN 80 N -4.44 0.76 -4.48 1.72 3.02 -0.25 -4.93 115.26 106.66 3dhh n ASN 80 Ca 0.10 -0.93 -0.43 0.00 -0.03 0.00 0.00 54.58 53.29 3dhh n ASN 80 Cb 0.50 0.10 -0.02 0.00 -0.61 0.00 0.00 39.78 39.75 3dhh n ASN 80 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 3dhh s LEU 81 N -0.20 4.60 0.20 3.41 2.96 -0.24 -1.61 118.68 127.79 3dhh s LEU 81 Ca 0.00 -1.94 -0.02 0.00 -0.22 0.00 0.00 54.13 51.95 3dhh s LEU 81 Cb 0.00 -2.45 0.14 0.00 0.50 0.00 0.00 46.19 44.38 3dhh s LEU 81 CO 0.00 -1.17 1.52 0.00 -1.32 0.00 0.00 176.35 175.37 3dhh h ALA 82 N 8.98 0.73 -2.48 5.97 0.00 -1.45 -3.48 119.26 127.54 3dhh h ALA 82 Ca 0.18 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 3dhh h ALA 82 Cb 1.01 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.72 3dhh h ALA 82 CO 1.21 0.69 0.14 0.45 0.00 0.00 0.00 179.25 181.74 3dhh n SER 83 N -3.95 -1.12 -3.52 0.00 2.88 -1.06 -5.01 113.62 101.84 3dhh n SER 83 Ca -0.03 -1.77 -0.15 0.00 -1.33 0.00 0.00 58.87 55.59 3dhh n SER 83 Cb 0.60 1.86 -0.05 0.00 -0.75 0.00 0.00 64.21 65.87 3dhh n SER 83 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3dhh s PHE 84 N -5.65 -0.56 -0.07 0.66 -0.12 -1.26 -0.71 117.98 110.27 3dhh s PHE 84 Ca 0.08 0.86 -0.06 0.00 -0.05 0.00 0.00 56.93 57.75 3dhh s PHE 84 Cb -0.02 0.45 -0.04 0.00 -0.63 0.00 0.00 43.02 42.77 3dhh s PHE 84 CO 0.06 -0.57 0.18 0.00 -0.05 0.00 0.00 175.22 174.83 3dhh s ALA 85 N -1.59 3.89 0.00 1.99 0.00 -0.10 -4.94 121.76 121.01 3dhh s ALA 85 Ca -0.06 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.25 3dhh s ALA 85 Cb -0.00 -1.97 0.00 0.00 0.00 0.00 0.00 23.12 21.14 3dhh s ALA 85 CO 0.04 0.65 0.00 0.41 0.00 0.00 0.00 175.76 176.86 3dhh n GLY 86 N 1.60 0.75 3.85 0.00 0.00 -1.26 -1.11 105.19 109.02 3dhh n GLY 86 Ca -0.16 -1.92 -0.32 0.00 0.00 0.00 0.00 46.02 43.62 3dhh n GLY 86 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3dhh s GLN 87 N -1.97 3.78 -0.07 1.61 -0.21 0.12 -4.76 119.66 118.17 3dhh s GLN 87 Ca 0.00 0.92 0.03 0.00 0.02 0.00 0.00 55.36 56.32 3dhh s GLN 87 Cb 0.00 -2.11 -0.02 0.00 1.00 0.00 0.00 33.01 31.88 3dhh s GLN 87 CO 0.00 -0.42 -0.13 -1.50 -2.12 0.00 0.00 175.29 171.12 3dhh s ILE 88 N -2.77 3.15 -0.10 1.08 2.07 -1.26 -1.15 121.20 122.22 3dhh s ILE 88 Ca 0.58 -0.68 -0.01 0.00 -1.41 0.00 0.00 60.65 59.14 3dhh s ILE 88 Cb -0.11 -2.26 0.03 0.00 0.13 0.00 0.00 42.46 40.25 3dhh s ILE 88 CO 0.38 0.58 -0.06 -1.58 -1.91 0.00 0.00 174.94 172.36 3dhh s GLN 89 N -0.55 1.29 -0.01 3.50 0.74 0.60 -4.98 119.66 120.24 3dhh s GLN 89 Ca 0.08 -0.16 0.01 0.00 0.05 0.00 0.00 55.36 55.33 3dhh s GLN 89 Cb -0.12 -1.41 0.00 0.00 1.10 0.00 0.00 33.01 32.58 3dhh s GLN 89 CO 0.01 -0.26 -0.03 0.00 -0.55 0.00 0.00 175.29 174.46 3dhh s ALA 90 N 1.73 0.36 0.00 1.58 0.00 -1.26 0.33 121.76 124.49 3dhh s ALA 90 Ca 0.04 -0.12 0.00 0.00 0.00 0.00 0.00 51.96 51.89 3dhh s ALA 90 Cb -0.13 -0.14 0.00 0.00 0.00 0.00 0.00 23.12 22.85 3dhh s ALA 90 CO -0.07 0.06 0.00 -0.40 0.00 0.00 0.00 175.76 175.35 3dhh n ASP 91 N 3.22 0.00 0.30 0.00 3.85 -0.14 -5.02 116.55 118.76 3dhh n ASP 91 Ca -0.16 -0.92 0.18 0.00 -0.71 0.00 0.00 54.79 53.18 3dhh n ASP 91 Cb 0.57 0.00 0.91 0.00 -1.35 0.00 0.00 41.12 41.25 3dhh n ASP 91 CO 0.00 0.00 0.00 1.05 -1.01 0.00 0.00 177.20 177.24 3dhh h GLU 92 N 0.00 0.00 0.00 0.11 4.11 -2.01 -3.14 114.58 113.65 3dhh h GLU 92 Ca 0.00 0.00 -0.16 0.00 0.07 0.00 0.00 59.36 59.27 3dhh h GLU 92 Cb 0.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 3dhh h GLU 92 CO 0.00 0.04 -2.07 -0.25 0.07 0.00 0.00 179.01 176.79 3dhh n ASP 93 N -3.28 0.46 -3.62 3.06 8.00 -1.26 -4.31 116.55 115.60 3dhh n ASP 93 Ca -0.02 0.00 -0.02 0.00 0.71 0.00 0.00 54.79 55.46 3dhh n ASP 93 Cb 0.19 1.47 -0.00 0.00 -0.02 0.00 0.00 41.12 42.75 3dhh n ASP 93 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3dhh s GLN 94 N -2.95 1.09 -0.03 -1.24 -2.07 -1.19 -1.01 119.66 112.27 3dhh s GLN 94 Ca -0.08 -0.64 0.02 0.00 -1.82 0.00 0.00 55.36 52.84 3dhh s GLN 94 Cb 0.09 0.35 0.01 0.00 -1.09 0.00 0.00 33.01 32.37 3dhh s GLN 94 CO 0.79 -0.51 -0.09 0.42 -1.32 0.00 0.00 175.29 174.59 3dhh s ILE 95 N -2.79 0.82 -0.15 3.63 1.01 -0.06 -0.96 121.20 122.70 3dhh s ILE 95 Ca 0.16 -0.36 0.00 0.00 0.00 0.00 0.00 60.65 60.46 3dhh s ILE 95 Cb -0.01 -0.74 -0.00 0.00 0.01 0.00 0.00 42.46 41.72 3dhh s ILE 95 CO 0.02 0.26 -0.15 -0.60 0.00 0.00 0.00 174.94 174.47 3dhh s ARG 96 N 0.35 3.24 -0.16 2.79 3.52 0.15 -0.85 118.95 128.00 3dhh s ARG 96 Ca -0.06 -0.74 -0.06 0.00 -0.13 0.00 0.00 55.73 54.74 3dhh s ARG 96 Cb -0.10 -2.60 -0.04 0.00 -1.56 0.00 0.00 34.95 30.64 3dhh s ARG 96 CO 0.01 0.07 0.05 -0.06 -0.81 0.00 0.00 175.30 174.56 3dhh s PHE 97 N 0.68 3.24 0.15 5.12 0.40 -0.16 -0.29 117.98 127.12 3dhh s PHE 97 Ca -0.07 0.09 -0.23 0.00 -0.60 0.00 0.00 56.93 56.11 3dhh s PHE 97 Cb -0.16 -2.01 0.07 0.00 0.51 0.00 0.00 43.02 41.44 3dhh s PHE 97 CO 0.02 0.23 0.62 1.52 0.70 0.00 0.00 175.22 178.31 3dhh s TYR 98 N 0.05 -0.52 0.06 0.36 -0.85 -0.30 -0.94 117.35 115.21 3dhh s TYR 98 Ca 0.05 0.32 0.07 0.00 -0.52 0.00 0.00 57.07 56.99 3dhh s TYR 98 Cb -0.12 0.56 -0.03 0.00 0.38 0.00 0.00 41.96 42.74 3dhh s TYR 98 CO 0.01 -0.83 -0.17 -0.06 -1.52 0.00 0.00 175.55 172.98 3dhh s PHE 99 N -3.70 2.57 0.06 -3.49 0.08 -0.90 0.16 117.98 112.76 3dhh s PHE 99 Ca 0.01 -0.25 -0.17 0.00 0.12 0.00 0.00 56.93 56.64 3dhh s PHE 99 Cb -0.01 -1.44 -0.15 0.00 -0.57 0.00 0.00 43.02 40.85 3dhh s PHE 99 CO -0.13 0.30 1.29 -0.44 -0.10 0.00 0.00 175.22 176.15 3dhh h ASP 100 N 4.29 0.62 -2.64 1.36 3.32 -1.99 -3.47 116.42 117.89 3dhh h ASP 100 Ca -0.48 -0.58 -0.48 0.00 0.02 0.00 0.00 57.03 55.51 3dhh h ASP 100 Cb 1.16 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 40.53 3dhh h ASP 100 CO 0.48 1.08 -0.28 -0.54 -1.72 0.00 0.00 179.24 178.26 3dhh s LYS 101 N -3.94 3.48 -0.27 3.56 1.02 -1.26 -5.10 119.74 117.23 3dhh s LYS 101 Ca -0.13 -0.45 -0.02 0.00 0.02 0.00 0.00 55.97 55.39 3dhh s LYS 101 Cb 0.06 -2.75 0.04 0.00 -0.52 0.00 0.00 37.83 34.66 3dhh s LYS 101 CO 0.82 0.26 -0.03 0.99 -0.92 0.00 0.00 175.35 176.47 3dhh s THR 102 N -2.15 2.95 -2.63 2.17 2.01 -1.26 -5.03 115.64 111.70 3dhh s THR 102 Ca 0.38 -1.19 0.21 0.00 0.31 0.00 0.00 61.69 61.40 3dhh s THR 102 Cb -0.10 -2.60 0.17 0.00 0.01 0.00 0.00 72.50 69.98 3dhh s THR 102 CO 0.33 0.05 1.17 0.23 -0.69 0.00 0.00 174.62 175.70