#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dh2 s LEU 5 N 0.00 1.84 0.83 0.00 1.02 -1.26 -5.10 118.68 116.00 3dh2 s LEU 5 Ca 0.00 -0.16 -0.12 0.00 0.02 0.00 0.00 54.13 53.87 3dh2 s LEU 5 Cb 0.00 -0.47 0.10 0.00 0.02 0.00 0.00 46.19 45.83 3dh2 s LEU 5 CO 0.00 0.07 1.17 0.00 0.02 0.00 0.00 176.35 177.61 3dh2 s ALA 6 N 0.10 1.79 0.07 4.21 0.00 -1.25 -4.79 121.76 121.89 3dh2 s ALA 6 Ca -0.01 0.69 0.06 0.00 0.00 0.00 0.00 51.96 52.70 3dh2 s ALA 6 Cb -0.07 -3.45 -0.03 0.00 0.00 0.00 0.00 23.12 19.58 3dh2 s ALA 6 CO 0.00 -2.34 -0.17 -0.51 0.00 0.00 0.00 175.76 172.74 3dh2 s ASP 7 N -2.46 2.07 -0.01 0.00 1.01 -1.26 -0.63 116.67 115.39 3dh2 s ASP 7 Ca 0.70 -0.58 -0.03 0.00 0.71 0.00 0.00 52.55 53.35 3dh2 s ASP 7 Cb -0.25 -0.12 -0.00 0.00 1.01 0.00 0.00 42.92 43.56 3dh2 s ASP 7 CO 0.53 0.04 0.06 0.54 0.21 0.00 0.00 175.17 176.54 3dh2 s VAL 8 N -1.04 0.05 0.13 -1.27 0.11 0.52 -4.87 120.40 114.04 3dh2 s VAL 8 Ca 0.03 -0.44 -0.30 0.00 -2.93 0.00 0.00 61.98 58.34 3dh2 s VAL 8 Cb -0.09 -0.24 -0.07 0.00 -1.53 0.00 0.00 36.38 34.46 3dh2 s VAL 8 CO 0.02 -0.24 1.08 0.00 -3.33 0.00 0.00 175.10 172.64 3dh2 h ARG 10 N 5.58 0.43 0.00 0.00 1.12 -0.58 -0.50 114.38 120.43 3dh2 h ARG 10 Ca -0.43 -0.03 0.00 0.00 -1.11 0.00 0.00 59.98 58.41 3dh2 h ARG 10 Cb 1.21 -0.10 0.00 0.00 -0.01 0.00 0.00 29.97 31.07 3dh2 h ARG 10 CO 0.74 0.29 0.00 1.79 -3.11 0.00 0.00 179.97 179.68 3dh2 h THR 11 N 0.45 0.00 -0.59 0.20 1.35 -1.77 -2.54 112.91 110.01 3dh2 h THR 11 Ca 0.66 -0.34 0.00 0.00 -0.55 0.00 0.00 66.41 66.18 3dh2 h THR 11 Cb 1.48 1.18 0.00 0.00 -1.73 0.00 0.00 68.15 69.08 3dh2 h THR 11 CO -0.46 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.10 3dh2 n LYS 12 N -2.60 2.64 -2.96 4.72 5.02 -0.20 -4.94 118.16 119.84 3dh2 n LYS 12 Ca 0.01 -2.51 -0.35 0.00 -2.02 0.00 0.00 58.31 53.45 3dh2 n LYS 12 Cb 0.26 -1.55 -0.06 0.00 -0.02 0.00 0.00 35.03 33.66 3dh2 n LYS 12 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3dh2 s LEU 13 N -1.21 4.18 0.38 -0.35 1.43 -0.96 -4.98 118.68 117.17 3dh2 s LEU 13 Ca 0.45 1.56 -0.25 0.00 -1.03 0.00 0.00 54.13 54.86 3dh2 s LEU 13 Cb 0.24 -4.05 -0.12 0.00 0.03 0.00 0.00 46.19 42.30 3dh2 s LEU 13 CO 0.33 -0.15 0.95 -2.65 0.23 0.00 0.00 176.35 175.06 3dh2 n PRO 14 N 0.08 1.26 0.13 1.29 -0.02 -1.26 -4.71 135.00 131.78 3dh2 n PRO 14 Ca 0.02 0.45 0.17 0.00 -2.02 0.00 0.00 63.50 62.13 3dh2 n PRO 14 Cb 0.52 -1.92 0.75 0.00 -0.02 0.00 0.00 33.50 32.83 3dh2 n PRO 14 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3dh2 h SER 15 N 1.58 0.00 -0.47 2.55 4.64 -1.96 0.32 113.55 120.22 3dh2 h SER 15 Ca -0.42 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 60.80 3dh2 h SER 15 Cb 1.35 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.42 3dh2 h SER 15 CO 0.57 0.00 -0.07 1.56 -0.87 0.00 0.00 176.83 178.02 3dh2 h GLN 16 N 0.00 0.93 -0.69 4.77 7.50 -1.88 0.30 115.11 126.03 3dh2 h GLN 16 Ca 0.14 -0.31 -0.01 0.00 0.50 0.00 0.00 58.65 58.97 3dh2 h GLN 16 Cb 0.66 -0.08 -0.03 0.00 0.05 0.00 0.00 27.48 28.08 3dh2 h GLN 16 CO -0.00 0.96 0.38 0.00 -1.50 0.00 0.00 178.83 178.67 3dh2 h ALA 17 N 1.07 0.88 -0.63 3.87 0.00 -1.25 -0.57 119.26 122.64 3dh2 h ALA 17 Ca 0.14 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3dh2 h ALA 17 Cb 0.59 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3dh2 h ALA 17 CO 0.04 0.40 0.04 1.96 0.00 0.00 0.00 179.25 181.68 3dh2 h GLN 18 N 0.94 1.08 -0.60 0.00 4.20 -1.16 -0.82 115.11 118.76 3dh2 h GLN 18 Ca 0.24 -0.32 0.08 0.00 0.06 0.00 0.00 58.65 58.71 3dh2 h GLN 18 Cb 0.04 -0.11 -0.06 0.00 0.30 0.00 0.00 27.48 27.64 3dh2 h GLN 18 CO -0.04 1.03 0.26 -0.44 -0.67 0.00 0.00 178.83 178.97 3dh2 h ASP 19 N 1.00 0.32 -0.24 1.46 3.32 -0.49 -0.43 116.42 121.35 3dh2 h ASP 19 Ca 0.18 0.06 -0.01 0.00 0.02 0.00 0.00 57.03 57.28 3dh2 h ASP 19 Cb 0.52 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.07 3dh2 h ASP 19 CO 0.02 0.20 0.12 0.74 -1.72 0.00 0.00 179.24 178.61 3dh2 h THR 20 N 0.48 1.13 -0.89 0.35 2.02 -0.77 0.60 112.91 115.83 3dh2 h THR 20 Ca 0.29 -0.38 0.12 0.00 0.77 0.00 0.00 66.41 67.21 3dh2 h THR 20 Cb 0.29 0.94 -0.08 0.00 -1.74 0.00 0.00 68.15 67.56 3dh2 h THR 20 CO -0.25 0.13 0.52 -0.07 0.37 0.00 0.00 175.52 176.22 3dh2 h LEU 21 N 0.26 0.72 -1.13 2.58 3.38 -0.91 0.31 115.31 120.53 3dh2 h LEU 21 Ca 0.08 0.06 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 3dh2 h LEU 21 Cb 0.10 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 3dh2 h LEU 21 CO -0.01 0.38 -0.32 0.00 0.09 0.00 0.00 178.44 178.57 3dh2 h ALA 22 N 1.51 1.27 -0.31 1.53 0.00 -0.43 -1.48 119.26 121.36 3dh2 h ALA 22 Ca 0.45 -0.34 -0.15 0.00 0.00 0.00 0.00 54.91 54.87 3dh2 h ALA 22 Cb 0.48 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 3dh2 h ALA 22 CO -0.28 0.50 -0.42 -0.07 0.00 0.00 0.00 179.25 178.98 3dh2 h LEU 23 N 0.17 0.82 0.12 0.00 3.38 0.32 -2.84 115.31 117.27 3dh2 h LEU 23 Ca 0.02 -0.38 -0.01 0.00 0.09 0.00 0.00 57.88 57.61 3dh2 h LEU 23 Cb 0.66 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.19 3dh2 h LEU 23 CO 0.05 1.12 -0.06 0.40 0.09 0.00 0.00 178.44 180.05 3dh2 h ILE 24 N 0.62 0.88 -0.00 1.22 2.04 -0.73 0.48 117.51 122.02 3dh2 h ILE 24 Ca 0.05 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.91 3dh2 h ILE 24 Cb 0.97 0.88 -0.00 0.00 -0.74 0.00 0.00 36.82 37.94 3dh2 h ILE 24 CO 0.09 0.00 0.00 0.00 0.00 0.00 0.00 178.15 178.25 3dh2 h ALA 25 N 0.73 1.23 -0.31 1.87 0.00 -1.21 0.17 119.26 121.74 3dh2 h ALA 25 Ca -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3dh2 h ALA 25 Cb 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3dh2 h ALA 25 CO 0.03 -0.00 0.00 1.63 0.00 0.00 0.00 179.25 180.90 3dh2 n LYS 26 N -3.40 2.38 -4.14 0.00 5.02 -1.08 -4.96 118.16 111.98 3dh2 n LYS 26 Ca -0.03 -2.07 -0.42 0.00 -2.02 0.00 0.00 58.31 53.77 3dh2 n LYS 26 Cb 0.08 -1.49 -0.01 0.00 -0.02 0.00 0.00 35.03 33.58 3dh2 n LYS 26 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 3dh2 n ASN 27 N 1.31 -2.60 0.00 4.39 5.15 0.05 -4.76 115.26 118.80 3dh2 n ASN 27 Ca 0.18 -1.27 0.00 0.00 -0.60 0.00 0.00 54.58 52.89 3dh2 n ASN 27 Cb 0.57 -1.54 0.00 0.00 -0.53 0.00 0.00 39.78 38.28 3dh2 n ASN 27 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3dh2 n GLY 28 N -2.22 -1.57 3.70 8.20 0.00 0.16 -4.87 105.19 108.59 3dh2 n GLY 28 Ca -0.17 -1.46 -0.37 0.00 0.00 0.00 0.00 46.02 44.03 3dh2 n GLY 28 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3dh2 n PRO 29 N 0.00 0.93 -3.99 1.61 -0.02 -1.26 -4.97 135.00 127.30 3dh2 n PRO 29 Ca 0.00 0.38 -0.29 0.00 -2.02 0.00 0.00 63.50 61.57 3dh2 n PRO 29 Cb 0.00 -2.45 -0.05 0.00 -0.02 0.00 0.00 33.50 30.99 3dh2 n PRO 29 CO 0.00 0.00 0.00 0.71 1.98 0.00 0.00 175.50 178.19 3dh2 s TYR 30 N -1.51 3.36 -1.23 6.00 1.51 -1.26 -5.01 117.35 119.20 3dh2 s TYR 30 Ca 0.80 0.12 0.21 0.00 -1.01 0.00 0.00 57.07 57.19 3dh2 s TYR 30 Cb -0.37 -1.65 0.97 0.00 -0.11 0.00 0.00 41.96 40.79 3dh2 s TYR 30 CO 0.43 0.54 1.66 -2.30 -1.11 0.00 0.00 175.55 174.77 3dh2 n PRO 31 N 0.01 0.16 -3.96 -1.71 -0.02 -1.26 -4.78 135.00 123.45 3dh2 n PRO 31 Ca -0.07 0.12 -0.13 0.00 -2.02 0.00 0.00 63.50 61.40 3dh2 n PRO 31 Cb 0.53 -1.50 -0.14 0.00 -0.02 0.00 0.00 33.50 32.37 3dh2 n PRO 31 CO 0.00 0.00 0.00 0.71 1.98 0.00 0.00 175.50 178.19 3dh2 s TYR 32 N -2.77 0.15 0.35 6.00 1.51 -1.26 -5.02 117.35 116.31 3dh2 s TYR 32 Ca 0.15 -0.07 0.10 0.00 -1.01 0.00 0.00 57.07 56.24 3dh2 s TYR 32 Cb 0.14 -0.10 0.64 0.00 -0.11 0.00 0.00 41.96 42.53 3dh2 s TYR 32 CO 0.34 -0.02 1.80 -0.97 -1.11 0.00 0.00 175.55 175.60 3dh2 h ASN 33 N 5.97 0.12 0.41 2.29 -1.24 -2.05 -2.48 115.58 118.61 3dh2 h ASN 33 Ca -0.26 -0.04 0.00 0.00 0.71 0.00 0.00 56.30 56.71 3dh2 h ASN 33 Cb 1.21 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 40.22 3dh2 h ASN 33 CO 0.50 0.46 0.00 0.03 -1.29 0.00 0.00 177.43 177.13 3dh2 h ARG 34 N 0.11 0.00 -6.67 6.67 3.08 -1.98 -3.44 114.38 112.15 3dh2 h ARG 34 Ca 0.01 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.54 3dh2 h ARG 34 Cb 0.66 0.00 0.06 0.00 0.08 0.00 0.00 29.97 30.77 3dh2 h ARG 34 CO 0.05 0.00 0.98 -0.51 -1.07 0.00 0.00 179.97 179.42 3dh2 s ASP 35 N -4.56 6.41 0.00 7.04 1.01 -0.94 -2.63 116.67 123.01 3dh2 s ASP 35 Ca -0.00 2.84 0.00 0.00 0.71 0.00 0.00 52.55 56.10 3dh2 s ASP 35 Cb 0.09 -2.60 0.00 0.00 1.01 0.00 0.00 42.92 41.42 3dh2 s ASP 35 CO 0.35 -0.94 0.00 0.61 0.21 0.00 0.00 175.17 175.40 3dh2 n GLY 36 N 3.73 0.80 3.77 0.21 0.00 0.25 -5.00 105.19 108.95 3dh2 n GLY 36 Ca 0.15 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.78 3dh2 n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3dh2 s VAL 37 N -3.03 3.30 -0.06 1.61 -7.23 -1.08 -4.65 120.40 109.27 3dh2 s VAL 37 Ca 0.00 1.15 -0.40 0.00 -1.81 0.00 0.00 61.98 60.92 3dh2 s VAL 37 Cb 0.00 -3.67 -0.19 0.00 0.56 0.00 0.00 36.38 33.08 3dh2 s VAL 37 CO 0.00 0.15 1.19 0.52 -0.31 0.00 0.00 175.10 176.66 3dh2 n VAL 38 N 0.41 0.01 -3.55 1.32 0.31 -1.26 -1.23 118.33 114.34 3dh2 n VAL 38 Ca 0.03 -0.00 -0.38 0.00 -0.01 0.00 0.00 64.34 63.98 3dh2 n VAL 38 Cb 0.46 -0.21 -0.09 0.00 -0.91 0.00 0.00 33.84 33.09 3dh2 n VAL 38 CO 0.00 0.00 0.00 0.12 -1.32 0.00 0.00 176.83 175.63 3dh2 s PHE 39 N 0.54 3.29 -1.06 3.52 2.19 -0.33 -4.72 117.98 121.41 3dh2 s PHE 39 Ca 0.92 0.30 0.27 0.00 0.33 0.00 0.00 56.93 58.76 3dh2 s PHE 39 Cb -1.25 -2.39 0.94 0.00 -1.31 0.00 0.00 43.02 39.01 3dh2 s PHE 39 CO 0.59 -0.05 1.71 0.39 1.83 0.00 0.00 175.22 179.69 3dh2 n GLU 40 N 4.68 0.06 -3.92 10.12 1.02 -1.26 -4.33 120.64 127.02 3dh2 n GLU 40 Ca -0.12 -0.02 -0.30 0.00 -0.02 0.00 0.00 57.16 56.70 3dh2 n GLU 40 Cb 0.52 -1.50 0.02 0.00 -0.02 0.00 0.00 31.44 30.46 3dh2 n GLU 40 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 3dh2 n ASN 41 N -1.45 -4.26 0.22 1.62 5.15 -1.26 -4.85 115.26 110.43 3dh2 n ASN 41 Ca 0.07 -0.80 0.06 0.00 -0.60 0.00 0.00 54.58 53.31 3dh2 n ASN 41 Cb 0.33 -3.81 0.52 0.00 -0.53 0.00 0.00 39.78 36.29 3dh2 n ASN 41 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 3dh2 h ARG 42 N -2.03 0.00 -0.00 1.20 3.08 -1.99 -1.93 114.38 112.71 3dh2 h ARG 42 Ca -0.59 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.46 3dh2 h ARG 42 Cb 1.38 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.43 3dh2 h ARG 42 CO 0.67 0.21 -0.02 0.39 -1.07 0.00 0.00 179.97 180.15 3dh2 n GLU 43 N -4.15 1.04 -2.19 0.04 4.71 -1.26 -4.91 120.64 113.91 3dh2 n GLU 43 Ca -0.02 -0.24 -0.15 0.00 -0.01 0.00 0.00 57.16 56.73 3dh2 n GLU 43 Cb 0.27 -1.49 -0.02 0.00 -1.01 0.00 0.00 31.44 29.19 3dh2 n GLU 43 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 3dh2 n SER 44 N -0.77 -4.40 0.07 1.62 7.64 -0.72 -4.87 113.62 112.18 3dh2 n SER 44 Ca 0.20 0.19 0.12 0.00 1.01 0.00 0.00 58.87 60.39 3dh2 n SER 44 Cb 0.20 -3.78 0.46 0.00 -1.01 0.00 0.00 64.21 60.08 3dh2 n SER 44 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3dh2 n ARG 45 N -2.66 0.13 -4.43 1.43 1.74 -1.26 -4.72 116.66 106.88 3dh2 n ARG 45 Ca -0.17 0.24 -0.27 0.00 -0.77 0.00 0.00 57.85 56.88 3dh2 n ARG 45 Cb 0.60 -1.69 -0.12 0.00 -1.02 0.00 0.00 32.46 30.24 3dh2 n ARG 45 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3dh2 s LEU 46 N -3.84 2.45 0.35 0.55 1.43 -1.26 -4.88 118.68 113.49 3dh2 s LEU 46 Ca 0.09 -0.89 -0.23 0.00 -1.03 0.00 0.00 54.13 52.07 3dh2 s LEU 46 Cb 0.12 -1.16 -0.15 0.00 0.03 0.00 0.00 46.19 45.03 3dh2 s LEU 46 CO 0.45 0.11 0.35 -2.65 0.23 0.00 0.00 176.35 174.84 3dh2 n PRO 47 N 0.16 0.20 -2.91 1.29 -0.02 -1.26 -4.82 135.00 127.63 3dh2 n PRO 47 Ca -0.12 0.07 -0.41 0.00 -2.02 0.00 0.00 63.50 61.02 3dh2 n PRO 47 Cb 0.56 -1.16 -0.04 0.00 -0.02 0.00 0.00 33.50 32.84 3dh2 n PRO 47 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dh2 s LYS 48 N -1.17 4.28 0.21 -0.52 2.36 -1.26 -5.01 119.74 118.62 3dh2 s LYS 48 Ca 0.61 0.97 -0.00 0.00 -2.55 0.00 0.00 55.97 55.00 3dh2 s LYS 48 Cb -0.70 -3.58 -0.04 0.00 -1.05 0.00 0.00 37.83 32.45 3dh2 s LYS 48 CO 0.60 -0.34 0.12 0.15 1.55 0.00 0.00 175.35 177.43 3dh2 s LYS 49 N 2.19 1.23 0.82 4.03 -0.14 -1.26 -5.15 119.74 121.46 3dh2 s LYS 49 Ca 0.37 -1.65 -0.12 0.00 -1.36 0.00 0.00 55.97 53.21 3dh2 s LYS 49 Cb -0.16 0.14 0.09 0.00 -1.68 0.00 0.00 37.83 36.21 3dh2 s LYS 49 CO 0.12 -0.36 1.16 0.20 -0.76 0.00 0.00 175.35 175.71 3dh2 s GLY 50 N -3.19 1.92 0.36 -3.33 0.00 -1.26 -4.92 107.32 96.90 3dh2 s GLY 50 Ca 0.38 0.63 -0.28 0.00 0.00 0.00 0.00 44.72 45.44 3dh2 s GLY 50 CO 0.12 1.03 1.42 0.54 0.00 0.00 0.00 173.10 176.20 3dh2 s ASN 51 N -2.59 6.50 0.00 1.64 4.22 -1.26 -2.39 114.94 121.06 3dh2 s ASN 51 Ca 0.68 2.91 0.00 0.00 -2.14 0.00 0.00 52.86 54.31 3dh2 s ASN 51 Cb -0.24 -2.66 0.00 0.00 1.28 0.00 0.00 41.25 39.63 3dh2 s ASN 51 CO 0.53 -0.75 0.00 0.61 -2.04 0.00 0.00 177.10 175.45 3dh2 n GLY 52 N 0.59 1.06 0.05 0.45 0.00 -1.26 -4.94 105.19 101.14 3dh2 n GLY 52 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.91 3dh2 n GLY 52 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3dh2 h TYR 53 N 0.00 0.04 -2.94 1.61 3.20 -1.81 -3.45 116.97 113.63 3dh2 h TYR 53 Ca 0.00 -0.00 -0.62 0.00 3.14 0.00 0.00 58.73 61.25 3dh2 h TYR 53 Cb 0.00 -0.01 -0.06 0.00 1.54 0.00 0.00 36.73 38.20 3dh2 h TYR 53 CO 0.00 0.11 -0.27 0.71 -1.64 0.00 0.00 178.16 177.08 3dh2 s TYR 54 N -5.84 3.69 0.01 -3.82 1.51 -1.26 -2.46 117.35 109.17 3dh2 s TYR 54 Ca -0.13 0.88 0.04 0.00 -1.01 0.00 0.00 57.07 56.84 3dh2 s TYR 54 Cb 0.06 -2.21 -0.01 0.00 -0.11 0.00 0.00 41.96 39.68 3dh2 s TYR 54 CO 0.67 0.65 -0.11 -1.01 -1.11 0.00 0.00 175.55 174.64 3dh2 s HIS 55 N -1.01 0.97 0.10 2.71 3.76 -0.92 -1.18 115.29 119.72 3dh2 s HIS 55 Ca 0.22 -0.26 0.02 0.00 -0.15 0.00 0.00 55.06 54.89 3dh2 s HIS 55 Cb -0.16 -0.60 -0.04 0.00 1.11 0.00 0.00 32.58 32.90 3dh2 s HIS 55 CO 0.11 -0.01 0.16 -1.83 -0.85 0.00 0.00 174.74 172.33 3dh2 s GLU 56 N -0.67 3.15 0.01 1.40 4.04 -0.36 -1.36 118.70 124.91 3dh2 s GLU 56 Ca 0.02 -0.63 0.00 0.00 0.04 0.00 0.00 54.97 54.40 3dh2 s GLU 56 Cb -0.06 -2.85 -0.01 0.00 0.02 0.00 0.00 34.13 31.23 3dh2 s GLU 56 CO 0.00 0.56 -0.03 -0.06 -1.84 0.00 0.00 175.26 173.89 3dh2 s PHE 57 N -1.54 0.23 0.17 4.83 0.08 0.97 0.88 117.98 123.59 3dh2 s PHE 57 Ca 0.32 -0.31 -0.30 0.00 0.12 0.00 0.00 56.93 56.76 3dh2 s PHE 57 Cb -0.12 -0.16 -0.07 0.00 -0.57 0.00 0.00 43.02 42.10 3dh2 s PHE 57 CO 0.25 -0.10 1.01 0.99 -0.10 0.00 0.00 175.22 177.27 3dh2 s THR 58 N -0.84 4.14 -0.21 0.64 2.01 -1.26 -1.27 115.64 118.85 3dh2 s THR 58 Ca -0.08 1.90 -0.09 0.00 0.31 0.00 0.00 61.69 63.73 3dh2 s THR 58 Cb -0.06 -4.21 -0.04 0.00 0.01 0.00 0.00 72.50 68.19 3dh2 s THR 58 CO -0.00 0.35 0.10 -0.69 -0.69 0.00 0.00 174.62 173.69 3dh2 s VAL 59 N -0.41 5.02 0.34 3.82 1.01 -0.11 -4.80 120.40 125.26 3dh2 s VAL 59 Ca 0.46 0.05 -0.28 0.00 0.00 0.00 0.00 61.98 62.21 3dh2 s VAL 59 Cb -0.26 -3.30 -0.10 0.00 0.00 0.00 0.00 36.38 32.72 3dh2 s VAL 59 CO 0.33 0.41 1.29 -0.69 0.00 0.00 0.00 175.10 176.44 3dh2 s VAL 60 N 0.68 2.77 0.18 2.92 1.01 -1.26 -4.34 120.40 122.35 3dh2 s VAL 60 Ca 0.05 0.76 -0.30 0.00 0.00 0.00 0.00 61.98 62.49 3dh2 s VAL 60 Cb -0.13 -3.48 -0.07 0.00 0.00 0.00 0.00 36.38 32.70 3dh2 s VAL 60 CO 0.01 0.17 0.96 -0.89 0.00 0.00 0.00 175.10 175.36 3dh2 s THR 61 N -1.16 4.25 0.09 3.92 2.01 -1.25 -4.82 115.64 118.67 3dh2 s THR 61 Ca 0.50 2.05 -0.32 0.00 0.31 0.00 0.00 61.69 64.22 3dh2 s THR 61 Cb -0.39 -4.31 -0.11 0.00 0.01 0.00 0.00 72.50 67.70 3dh2 s THR 61 CO 0.51 0.40 1.81 -2.65 -0.69 0.00 0.00 174.62 174.01 3dh2 n PRO 62 N 2.13 2.59 -2.51 4.92 -0.02 -1.26 -2.72 135.00 138.13 3dh2 n PRO 62 Ca 0.00 0.94 -0.17 0.00 -2.02 0.00 0.00 63.50 62.25 3dh2 n PRO 62 Cb 0.48 -2.81 0.00 0.00 -0.02 0.00 0.00 33.50 31.15 3dh2 n PRO 62 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dh2 n GLY 63 N 4.15 -0.31 3.03 -1.23 0.00 -1.26 -5.00 105.19 104.57 3dh2 n GLY 63 Ca 0.19 -0.13 -0.12 0.00 0.00 0.00 0.00 46.02 45.96 3dh2 n GLY 63 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dh2 s SER 64 N -2.42 -0.08 0.16 1.61 1.04 -1.10 -5.07 113.70 107.84 3dh2 s SER 64 Ca 0.08 0.11 0.27 0.00 0.48 0.00 0.00 55.95 56.89 3dh2 s SER 64 Cb -0.04 0.24 0.92 0.00 0.10 0.00 0.00 66.02 67.25 3dh2 s SER 64 CO 0.10 -0.14 1.82 -3.20 0.98 0.00 0.00 173.24 172.80 3dh2 n ASN 65 N 2.56 0.61 -3.16 7.02 2.85 -1.26 -4.25 115.26 119.64 3dh2 n ASN 65 Ca -0.15 0.56 -0.09 0.00 -0.11 0.00 0.00 54.58 54.79 3dh2 n ASN 65 Cb 0.58 -0.72 0.04 0.00 1.24 0.00 0.00 39.78 40.92 3dh2 n ASN 65 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 3dh2 n ASP 66 N -2.07 0.76 0.50 1.20 5.68 -1.26 -4.92 116.55 116.44 3dh2 n ASP 66 Ca 0.06 -1.58 -0.20 0.00 -0.50 0.00 0.00 54.79 52.57 3dh2 n ASP 66 Cb 0.41 -0.21 -0.10 0.00 -1.14 0.00 0.00 41.12 40.07 3dh2 n ASP 66 CO 0.00 0.00 0.00 0.03 -1.33 0.00 0.00 177.20 175.90 3dh2 h ARG 67 N 0.00 -1.25 0.00 0.11 2.47 -1.92 -3.34 114.38 110.45 3dh2 h ARG 67 Ca -0.12 0.09 0.00 0.00 -1.26 0.00 0.00 59.98 58.68 3dh2 h ARG 67 Cb 0.52 0.28 0.00 0.00 -1.65 0.00 0.00 29.97 29.12 3dh2 h ARG 67 CO 0.16 -0.83 0.00 0.41 0.56 0.00 0.00 179.97 180.26 3dh2 n GLY 68 N -1.65 1.07 0.14 0.04 0.00 -1.26 -4.25 105.19 99.27 3dh2 n GLY 68 Ca -0.16 -0.74 0.02 0.00 0.00 0.00 0.00 46.02 45.14 3dh2 n GLY 68 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3dh2 n THR 69 N 0.00 0.00 -3.39 2.61 -2.24 -1.26 -4.98 114.28 105.02 3dh2 n THR 69 Ca 0.00 -0.46 -0.37 0.00 -2.27 0.00 0.00 64.05 60.95 3dh2 n THR 69 Cb 0.00 1.07 -0.06 0.00 -2.10 0.00 0.00 70.33 69.24 3dh2 n THR 69 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 3dh2 s ARG 70 N -0.79 4.02 -0.04 -0.78 0.52 -1.26 0.35 118.95 120.97 3dh2 s ARG 70 Ca 0.05 0.52 -0.23 0.00 -0.52 0.00 0.00 55.73 55.55 3dh2 s ARG 70 Cb 0.04 -3.14 0.05 0.00 0.52 0.00 0.00 34.95 32.42 3dh2 s ARG 70 CO 0.11 0.61 0.51 1.03 0.02 0.00 0.00 175.30 177.58 3dh2 s ARG 71 N -1.37 0.86 -0.09 3.54 1.81 -0.69 -0.93 118.95 122.07 3dh2 s ARG 71 Ca 0.30 0.09 0.03 0.00 -1.72 0.00 0.00 55.73 54.43 3dh2 s ARG 71 Cb -0.17 0.40 0.01 0.00 -0.45 0.00 0.00 34.95 34.74 3dh2 s ARG 71 CO 0.17 -0.25 -0.18 0.08 -0.68 0.00 0.00 175.30 174.44 3dh2 s VAL 72 N -1.16 1.64 -0.15 3.52 1.01 -0.40 -1.89 120.40 122.97 3dh2 s VAL 72 Ca -0.11 -0.76 -0.05 0.00 0.00 0.00 0.00 61.98 61.06 3dh2 s VAL 72 Cb -0.03 -1.45 -0.03 0.00 0.00 0.00 0.00 36.38 34.87 3dh2 s VAL 72 CO 0.07 0.47 0.01 -0.69 0.00 0.00 0.00 175.10 174.95 3dh2 s VAL 73 N 0.59 4.31 0.15 2.92 1.01 -0.47 -0.02 120.40 128.89 3dh2 s VAL 73 Ca -0.15 -0.21 0.05 0.00 0.00 0.00 0.00 61.98 61.67 3dh2 s VAL 73 Cb -0.17 -2.89 -0.04 0.00 0.00 0.00 0.00 36.38 33.28 3dh2 s VAL 73 CO 0.05 0.51 0.09 0.42 0.00 0.00 0.00 175.10 176.17 3dh2 s THR 74 N 0.10 4.32 0.44 3.92 -4.23 -0.47 0.02 115.64 119.74 3dh2 s THR 74 Ca 0.02 -1.09 0.07 0.00 -1.18 0.00 0.00 61.69 59.51 3dh2 s THR 74 Cb -0.13 -3.17 -0.03 0.00 1.34 0.00 0.00 72.50 70.51 3dh2 s THR 74 CO 0.02 -0.06 0.28 -0.83 -0.54 0.00 0.00 174.62 173.49 3dh2 s GLY 75 N -2.92 2.29 0.65 3.99 0.00 0.62 -2.17 107.32 109.79 3dh2 s GLY 75 Ca 0.30 -1.87 0.32 0.00 0.00 0.00 0.00 44.72 43.47 3dh2 s GLY 75 CO 0.22 -1.85 2.02 -1.33 0.00 0.00 0.00 173.10 172.16 3dh2 h GLY 76 N 1.18 0.00 -1.89 0.20 0.00 -1.81 -0.33 103.07 100.42 3dh2 h GLY 76 Ca -0.41 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.92 3dh2 h GLY 76 CO 0.64 0.00 0.00 -1.72 0.00 0.00 0.00 176.54 175.46 3dh2 n TYR 77 N -3.09 0.92 -0.61 5.60 4.01 -1.26 -4.95 117.16 117.77 3dh2 n TYR 77 Ca -0.01 -0.66 0.00 0.00 -0.16 0.00 0.00 57.90 57.07 3dh2 n TYR 77 Cb 0.34 -0.19 0.00 0.00 -0.31 0.00 0.00 39.34 39.19 3dh2 n TYR 77 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3dh2 n GLY 78 N 0.35 0.67 3.78 2.72 0.00 -0.13 -5.06 105.19 107.51 3dh2 n GLY 78 Ca 0.19 -0.23 -0.35 0.00 0.00 0.00 0.00 46.02 45.63 3dh2 n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dh2 s GLU 79 N -0.67 3.39 -0.03 1.61 8.01 -1.25 -4.80 118.70 124.97 3dh2 s GLU 79 Ca 0.00 1.58 0.03 0.00 0.01 0.00 0.00 54.97 56.59 3dh2 s GLU 79 Cb 0.00 -2.01 0.00 0.00 -4.31 0.00 0.00 34.13 27.81 3dh2 s GLU 79 CO 0.00 -0.81 -0.11 -0.65 0.01 0.00 0.00 175.26 173.70 3dh2 s GLN 80 N -3.30 1.21 -0.02 1.61 -0.21 -1.26 -0.27 119.66 117.41 3dh2 s GLN 80 Ca 0.72 -0.38 0.06 0.00 0.02 0.00 0.00 55.36 55.78 3dh2 s GLN 80 Cb -0.23 -1.09 -0.01 0.00 1.00 0.00 0.00 33.01 32.67 3dh2 s GLN 80 CO 0.26 0.13 -0.21 0.71 -2.12 0.00 0.00 175.29 174.07 3dh2 s TYR 81 N 0.21 1.91 -0.13 0.91 1.51 0.10 -0.35 117.35 121.52 3dh2 s TYR 81 Ca -0.04 -0.42 -0.04 0.00 -1.01 0.00 0.00 57.07 55.56 3dh2 s TYR 81 Cb -0.10 -1.24 -0.04 0.00 -0.11 0.00 0.00 41.96 40.47 3dh2 s TYR 81 CO 0.01 -0.07 0.03 -0.46 -1.11 0.00 0.00 175.55 173.95 3dh2 s TRP 82 N -0.37 3.23 -0.23 2.71 -0.11 0.47 -1.36 118.94 123.27 3dh2 s TRP 82 Ca 0.05 0.15 -0.02 0.00 1.22 0.00 0.00 56.10 57.50 3dh2 s TRP 82 Cb -0.09 -1.92 0.07 0.00 -1.50 0.00 0.00 33.47 30.03 3dh2 s TRP 82 CO 0.00 0.35 0.04 0.45 -4.62 0.00 0.00 176.95 173.18 3dh2 s SER 83 N -0.38 3.39 0.05 5.86 0.15 -0.79 -1.19 113.70 120.79 3dh2 s SER 83 Ca 0.08 -1.12 0.24 0.00 0.70 0.00 0.00 55.95 55.86 3dh2 s SER 83 Cb -0.12 -0.76 0.99 0.00 -1.71 0.00 0.00 66.02 64.42 3dh2 s SER 83 CO 0.02 -0.33 1.76 -0.81 1.20 0.00 0.00 173.24 175.08 3dh2 n PRO 84 N 4.94 0.05 -2.47 5.44 -0.04 -1.26 -1.70 135.00 139.96 3dh2 n PRO 84 Ca -0.07 0.13 -0.14 0.00 -0.04 0.00 0.00 63.50 63.38 3dh2 n PRO 84 Cb 0.45 -1.57 0.03 0.00 -0.04 0.00 0.00 33.50 32.37 3dh2 n PRO 84 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 3dh2 n ASP 85 N -1.67 3.25 -3.80 3.54 5.68 -1.23 -4.08 116.55 118.24 3dh2 n ASP 85 Ca 0.05 -3.02 -0.27 0.00 -0.50 0.00 0.00 54.79 51.05 3dh2 n ASP 85 Cb 0.30 -0.44 0.01 0.00 -1.14 0.00 0.00 41.12 39.86 3dh2 n ASP 85 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 3dh2 n HIS 86 N -0.53 -1.79 -1.20 2.11 -0.00 0.16 -2.38 115.22 111.59 3dh2 n HIS 86 Ca 0.26 0.64 -0.07 0.00 -0.00 0.00 0.00 57.72 58.55 3dh2 n HIS 86 Cb 0.84 -3.72 -0.03 0.00 -0.00 0.00 0.00 29.99 27.08 3dh2 n HIS 86 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 3dh2 n TYR 87 N -4.29 0.00 0.10 1.57 4.01 -1.26 -4.88 117.16 112.40 3dh2 n TYR 87 Ca -0.22 0.00 -0.23 0.00 -0.16 0.00 0.00 57.90 57.29 3dh2 n TYR 87 Cb 0.65 -1.64 -0.14 0.00 -0.31 0.00 0.00 39.34 37.90 3dh2 n TYR 87 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3dh2 h ALA 88 N 0.00 -0.04 -2.36 -0.72 0.00 -1.87 -3.46 119.26 110.80 3dh2 h ALA 88 Ca -0.14 -0.78 -0.36 0.00 0.00 0.00 0.00 54.91 53.63 3dh2 h ALA 88 Cb 0.61 0.12 -0.15 0.00 0.00 0.00 0.00 17.79 18.37 3dh2 h ALA 88 CO 0.20 0.66 -0.73 0.95 0.00 0.00 0.00 179.25 180.34 3dh2 s THR 89 N -2.90 1.28 0.04 0.00 -4.23 -1.26 -5.11 115.64 103.46 3dh2 s THR 89 Ca -0.10 -2.01 0.04 0.00 -1.18 0.00 0.00 61.69 58.44 3dh2 s THR 89 Cb 0.05 -1.80 -0.02 0.00 1.34 0.00 0.00 72.50 72.06 3dh2 s THR 89 CO 0.93 -0.66 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.88 3dh2 s PHE 90 N -3.02 0.98 -0.03 3.99 0.40 -1.26 -4.32 117.98 114.71 3dh2 s PHE 90 Ca 0.16 -0.39 0.01 0.00 -0.60 0.00 0.00 56.93 56.12 3dh2 s PHE 90 Cb 0.00 -0.57 0.01 0.00 0.51 0.00 0.00 43.02 42.97 3dh2 s PHE 90 CO 0.02 0.00 -0.06 1.14 0.70 0.00 0.00 175.22 177.03 3dh2 s GLN 91 N -1.28 0.77 0.14 0.44 -2.07 -0.33 -3.96 119.66 113.38 3dh2 s GLN 91 Ca -0.02 -0.16 -0.31 0.00 -1.82 0.00 0.00 55.36 53.04 3dh2 s GLN 91 Cb -0.08 -0.76 -0.09 0.00 -1.09 0.00 0.00 33.01 30.98 3dh2 s GLN 91 CO 0.01 -0.00 1.54 -1.21 -1.32 0.00 0.00 175.29 174.30 3dh2 s GLU 92 N 0.56 4.24 -0.14 9.60 2.02 0.20 -0.40 118.70 134.78 3dh2 s GLU 92 Ca -0.08 2.29 -0.26 0.00 0.02 0.00 0.00 54.97 56.95 3dh2 s GLU 92 Cb -0.11 -3.23 -0.02 0.00 0.10 0.00 0.00 34.13 30.87 3dh2 s GLU 92 CO 0.00 -0.58 0.85 0.42 0.02 0.00 0.00 175.26 175.96 3dh2 s ILE 93 N 1.31 4.89 -0.45 -1.63 1.01 0.53 -0.35 121.20 126.51 3dh2 s ILE 93 Ca 0.69 1.69 -0.15 0.00 0.00 0.00 0.00 60.65 62.87 3dh2 s ILE 93 Cb -0.42 -4.16 0.05 0.00 0.01 0.00 0.00 42.46 37.94 3dh2 s ILE 93 CO 0.31 0.06 0.36 -0.62 0.00 0.00 0.00 174.94 175.05 3dh2 s ASP 94 N 1.09 6.13 0.00 3.58 -1.08 0.14 -4.62 116.67 121.92 3dh2 s ASP 94 Ca 0.40 -1.13 0.29 0.00 -0.52 0.00 0.00 52.55 51.59 3dh2 s ASP 94 Cb -0.17 -2.18 1.72 0.00 -1.46 0.00 0.00 42.92 40.83 3dh2 s ASP 94 CO 0.15 -0.56 2.07 -0.81 0.52 0.00 0.00 175.17 176.53 3dh2 n PRO 95 N 5.20 0.87 0.00 4.34 -0.04 -1.26 -1.26 135.00 142.85 3dh2 n PRO 95 Ca -0.12 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.47 3dh2 n PRO 95 Cb 0.45 -1.50 0.30 0.00 -0.04 0.00 0.00 33.50 32.71 3dh2 n PRO 95 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3dh2 n ARG 96 N -1.03 0.02 0.00 0.54 1.74 -1.26 -4.86 116.66 111.82 3dh2 n ARG 96 Ca 0.21 0.01 0.00 0.00 -0.77 0.00 0.00 57.85 57.30 3dh2 n ARG 96 Cb 0.11 -1.51 0.00 0.00 -1.02 0.00 0.00 32.46 30.04 3dh2 n ARG 96 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11