#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dh2 s PRO 3 N 0.00 4.29 0.03 -0.24 0.02 -1.26 -4.98 135.00 132.86 3dh2 s PRO 3 Ca 0.00 1.81 -0.30 0.00 0.02 0.00 0.00 61.00 62.53 3dh2 s PRO 3 Cb 0.00 -2.86 -0.08 0.00 0.02 0.00 0.00 34.50 31.58 3dh2 s PRO 3 CO 0.00 -0.10 1.79 0.00 -0.33 0.00 0.00 177.00 178.36 3dh2 s ALA 4 N -1.35 3.64 -0.02 -1.55 0.00 -1.26 -4.94 121.76 116.28 3dh2 s ALA 4 Ca 0.52 1.21 0.02 0.00 0.00 0.00 0.00 51.96 53.72 3dh2 s ALA 4 Cb -0.30 -3.77 0.00 0.00 0.00 0.00 0.00 23.12 19.04 3dh2 s ALA 4 CO 0.39 -1.38 -0.09 -0.51 0.00 0.00 0.00 175.76 174.18 3dh2 s LEU 5 N 3.72 1.83 0.71 0.00 1.43 -1.26 -5.03 118.68 120.07 3dh2 s LEU 5 Ca 0.80 -0.17 -0.16 0.00 -1.03 0.00 0.00 54.13 53.57 3dh2 s LEU 5 Cb -0.40 -0.51 0.02 0.00 0.03 0.00 0.00 46.19 45.34 3dh2 s LEU 5 CO 0.35 0.07 1.22 0.00 0.23 0.00 0.00 176.35 178.23 3dh2 s ALA 6 N 0.12 2.19 -0.11 4.21 0.00 -1.26 -4.66 121.76 122.25 3dh2 s ALA 6 Ca -0.02 0.96 -0.02 0.00 0.00 0.00 0.00 51.96 52.88 3dh2 s ALA 6 Cb -0.07 -3.49 -0.03 0.00 0.00 0.00 0.00 23.12 19.53 3dh2 s ALA 6 CO 0.00 -1.78 -0.03 -0.51 0.00 0.00 0.00 175.76 173.44 3dh2 s ASP 7 N -1.87 4.90 -0.03 0.00 1.01 -1.26 0.18 116.67 119.60 3dh2 s ASP 7 Ca 0.76 -0.02 0.00 0.00 0.71 0.00 0.00 52.55 54.01 3dh2 s ASP 7 Cb -0.31 -1.54 0.03 0.00 1.01 0.00 0.00 42.92 42.10 3dh2 s ASP 7 CO 0.43 0.28 0.00 0.54 0.21 0.00 0.00 175.17 176.63 3dh2 s VAL 8 N -0.29 0.15 0.31 -1.27 0.11 -0.69 -4.92 120.40 113.81 3dh2 s VAL 8 Ca 0.05 0.10 -0.29 0.00 -2.93 0.00 0.00 61.98 58.91 3dh2 s VAL 8 Cb -0.12 -0.26 -0.11 0.00 -1.53 0.00 0.00 36.38 34.36 3dh2 s VAL 8 CO 0.02 0.14 1.47 0.00 -3.33 0.00 0.00 175.10 173.41 3dh2 h ARG 10 N 4.08 0.45 0.00 0.00 1.12 -0.78 -1.55 114.38 117.69 3dh2 h ARG 10 Ca -0.48 -0.03 0.00 0.00 -1.11 0.00 0.00 59.98 58.36 3dh2 h ARG 10 Cb 1.23 -0.10 0.00 0.00 -0.01 0.00 0.00 29.97 31.08 3dh2 h ARG 10 CO 0.72 0.30 0.00 0.25 -3.11 0.00 0.00 179.97 178.13 3dh2 n THR 11 N -4.96 1.14 1.05 0.20 -2.24 -0.58 -2.14 114.28 106.75 3dh2 n THR 11 Ca 0.11 0.43 0.11 0.00 -2.27 0.00 0.00 64.05 62.43 3dh2 n THR 11 Cb 0.31 -1.37 0.08 0.00 -2.10 0.00 0.00 70.33 67.25 3dh2 n THR 11 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3dh2 n LYS 12 N -1.97 0.66 -2.12 -0.78 4.76 -0.59 -4.93 118.16 113.20 3dh2 n LYS 12 Ca 0.01 -0.51 -0.37 0.00 -2.87 0.00 0.00 58.31 54.57 3dh2 n LYS 12 Cb 0.12 -1.49 0.01 0.00 -1.84 0.00 0.00 35.03 31.82 3dh2 n LYS 12 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 3dh2 s LEU 13 N -2.69 3.94 0.87 -0.35 1.43 -0.91 -4.99 118.68 115.98 3dh2 s LEU 13 Ca 0.16 2.43 -0.13 0.00 -1.03 0.00 0.00 54.13 55.55 3dh2 s LEU 13 Cb 0.18 -4.28 0.04 0.00 0.03 0.00 0.00 46.19 42.15 3dh2 s LEU 13 CO 0.66 -1.14 0.64 -0.81 0.23 0.00 0.00 176.35 175.92 3dh2 n PRO 14 N -0.72 -0.09 -0.24 1.29 -0.04 -1.26 -4.69 135.00 129.24 3dh2 n PRO 14 Ca 0.09 0.03 -0.01 0.00 -0.04 0.00 0.00 63.50 63.56 3dh2 n PRO 14 Cb 0.47 -2.00 0.20 0.00 -0.04 0.00 0.00 33.50 32.14 3dh2 n PRO 14 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3dh2 h SER 15 N -1.21 0.93 -0.56 3.54 4.64 -1.96 -1.42 113.55 117.50 3dh2 h SER 15 Ca -0.44 -0.05 -0.02 0.00 -0.47 0.00 0.00 61.79 60.81 3dh2 h SER 15 Cb 1.30 -0.23 -0.03 0.00 -0.31 0.00 0.00 62.40 63.13 3dh2 h SER 15 CO 0.39 0.71 0.28 1.56 -0.87 0.00 0.00 176.83 178.89 3dh2 h GLN 16 N 1.07 0.81 -0.42 4.77 7.50 -1.89 0.38 115.11 127.33 3dh2 h GLN 16 Ca 0.28 -0.12 0.05 0.00 0.50 0.00 0.00 58.65 59.36 3dh2 h GLN 16 Cb -0.05 -0.15 -0.04 0.00 0.05 0.00 0.00 27.48 27.29 3dh2 h GLN 16 CO -0.05 0.65 0.17 0.00 -1.50 0.00 0.00 178.83 178.10 3dh2 h ALA 17 N 1.11 0.50 -0.64 3.87 0.00 -1.59 0.19 119.26 122.71 3dh2 h ALA 17 Ca 0.19 0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.06 3dh2 h ALA 17 Cb 0.11 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 3dh2 h ALA 17 CO -0.03 -0.21 0.06 1.96 0.00 0.00 0.00 179.25 181.04 3dh2 h GLN 18 N 0.35 1.07 -0.29 0.00 4.20 -0.87 -1.39 115.11 118.17 3dh2 h GLN 18 Ca 0.19 -0.30 0.07 0.00 0.06 0.00 0.00 58.65 58.66 3dh2 h GLN 18 Cb 0.15 -0.12 -0.08 0.00 0.30 0.00 0.00 27.48 27.74 3dh2 h GLN 18 CO -0.17 1.01 -0.26 -0.44 -0.67 0.00 0.00 178.83 178.29 3dh2 h ASP 19 N 0.99 -0.86 -0.79 1.46 3.32 0.14 -1.75 116.42 118.94 3dh2 h ASP 19 Ca 0.19 0.16 0.04 0.00 0.02 0.00 0.00 57.03 57.43 3dh2 h ASP 19 Cb 0.48 0.41 -0.05 0.00 0.22 0.00 0.00 39.33 40.39 3dh2 h ASP 19 CO 0.02 -0.29 0.52 0.74 -1.72 0.00 0.00 179.24 178.51 3dh2 h THR 20 N -0.25 1.12 -0.72 0.35 2.02 -0.32 -0.38 112.91 114.72 3dh2 h THR 20 Ca 0.15 -0.33 -0.04 0.00 0.77 0.00 0.00 66.41 66.96 3dh2 h THR 20 Cb 0.49 0.08 -0.03 0.00 -1.74 0.00 0.00 68.15 66.94 3dh2 h THR 20 CO -0.43 0.17 0.30 -0.07 0.37 0.00 0.00 175.52 175.86 3dh2 h LEU 21 N 0.96 0.99 -0.82 2.58 3.38 -0.83 -1.50 115.31 120.05 3dh2 h LEU 21 Ca 0.32 -0.16 -0.10 0.00 0.09 0.00 0.00 57.88 58.02 3dh2 h LEU 21 Cb 0.06 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.54 3dh2 h LEU 21 CO -0.09 0.88 -0.24 0.00 0.09 0.00 0.00 178.44 179.07 3dh2 h ALA 22 N 1.15 0.99 -0.42 1.53 0.00 -0.47 -2.17 119.26 119.87 3dh2 h ALA 22 Ca 0.24 -0.36 -0.06 0.00 0.00 0.00 0.00 54.91 54.73 3dh2 h ALA 22 Cb 0.19 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3dh2 h ALA 22 CO -0.02 0.59 0.03 -0.07 0.00 0.00 0.00 179.25 179.78 3dh2 h LEU 23 N 0.54 0.71 -0.59 0.00 3.38 -0.72 -2.29 115.31 116.34 3dh2 h LEU 23 Ca 0.08 -0.29 0.01 0.00 0.09 0.00 0.00 57.88 57.77 3dh2 h LEU 23 Cb 0.70 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.23 3dh2 h LEU 23 CO 0.05 0.82 0.39 0.40 0.09 0.00 0.00 178.44 180.19 3dh2 h ILE 24 N 0.57 1.14 0.00 1.22 2.04 -1.17 0.34 117.51 121.65 3dh2 h ILE 24 Ca 0.12 -0.27 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 3dh2 h ILE 24 Cb 0.44 0.28 -0.00 0.00 -0.74 0.00 0.00 36.82 36.81 3dh2 h ILE 24 CO 0.02 0.14 -0.10 0.00 0.00 0.00 0.00 178.15 178.21 3dh2 h ALA 25 N 1.22 1.42 -0.02 1.87 0.00 -1.13 -0.97 119.26 121.66 3dh2 h ALA 25 Ca 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.04 3dh2 h ALA 25 Cb -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.70 3dh2 h ALA 25 CO -0.06 0.12 -0.07 1.63 0.00 0.00 0.00 179.25 180.88 3dh2 n LYS 26 N -3.82 2.00 -3.54 0.00 5.02 -0.70 -4.96 118.16 112.16 3dh2 n LYS 26 Ca -0.02 -1.56 -0.22 0.00 -2.02 0.00 0.00 58.31 54.49 3dh2 n LYS 26 Cb 0.20 -1.47 0.08 0.00 -0.02 0.00 0.00 35.03 33.82 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 0.86 -5.58 0.00 4.39 4.05 -0.25 -4.82 115.26 113.90 3dh2 n ASN 27 Ca 0.14 -0.54 0.00 0.00 0.45 0.00 0.00 54.58 54.64 3dh2 n ASN 27 Cb 0.52 -4.92 0.00 0.00 1.23 0.00 0.00 39.78 36.61 3dh2 n ASN 27 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 3dh2 n GLY 28 N -1.84 -1.48 3.84 8.20 0.00 0.10 -4.91 105.19 109.11 3dh2 n GLY 28 Ca -0.04 -2.21 -0.32 0.00 0.00 0.00 0.00 46.02 43.45 3dh2 n GLY 28 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3dh2 s PRO 29 N -0.68 4.03 -0.08 1.61 0.04 -1.26 -4.84 135.00 133.83 3dh2 s PRO 29 Ca 0.00 0.97 0.00 0.00 0.04 0.00 0.00 61.00 62.02 3dh2 s PRO 29 Cb 0.00 -2.17 -0.03 0.00 0.04 0.00 0.00 34.50 32.34 3dh2 s PRO 29 CO 0.00 -0.16 -0.07 0.71 0.04 0.00 0.00 177.00 177.52 3dh2 s TYR 30 N -2.44 2.94 0.40 0.56 1.51 -1.26 -4.98 117.35 114.07 3dh2 s TYR 30 Ca 0.59 -0.05 0.36 0.00 -1.01 0.00 0.00 57.07 56.97 3dh2 s TYR 30 Cb -0.10 -1.74 1.79 0.00 -0.11 0.00 0.00 41.96 41.79 3dh2 s TYR 30 CO 0.25 0.26 2.15 -1.00 -1.11 0.00 0.00 175.55 176.11 3dh2 h PRO 31 N 5.48 0.00 -5.75 -1.71 0.13 -1.99 -3.44 132.00 124.73 3dh2 h PRO 31 Ca -0.46 0.00 -0.48 0.00 -0.87 0.00 0.00 66.00 64.19 3dh2 h PRO 31 Cb 1.18 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.11 3dh2 h PRO 31 CO 0.54 0.03 -0.79 0.71 -0.23 0.00 0.00 178.00 178.26 3dh2 s TYR 32 N -3.99 1.57 0.37 1.56 2.02 -1.26 -5.05 117.35 112.56 3dh2 s TYR 32 Ca -0.02 -0.47 0.08 0.00 -0.37 0.00 0.00 57.07 56.29 3dh2 s TYR 32 Cb 0.12 -0.84 0.72 0.00 -0.40 0.00 0.00 41.96 41.56 3dh2 s TYR 32 CO 0.51 0.18 1.89 -0.97 -1.57 0.00 0.00 175.55 175.58 3dh2 h ASN 33 N 3.83 0.28 0.98 2.29 -1.24 -2.05 -2.78 115.58 116.89 3dh2 h ASN 33 Ca -0.43 -0.06 0.00 0.00 0.71 0.00 0.00 56.30 56.52 3dh2 h ASN 33 Cb 1.19 -0.07 0.00 0.00 0.73 0.00 0.00 38.32 40.17 3dh2 h ASN 33 CO 0.45 0.44 0.00 0.03 -1.29 0.00 0.00 177.43 177.05 3dh2 h ARG 34 N 0.28 0.00 -6.30 6.67 2.47 -1.97 -3.46 114.38 112.07 3dh2 h ARG 34 Ca 0.06 0.00 -0.54 0.00 -1.26 0.00 0.00 59.98 58.24 3dh2 h ARG 34 Cb 0.40 0.00 0.02 0.00 -1.65 0.00 0.00 29.97 28.73 3dh2 h ARG 34 CO 0.02 0.00 1.27 -0.51 0.56 0.00 0.00 179.97 181.32 3dh2 s ASP 35 N -4.99 6.30 0.00 7.04 -0.00 -1.05 -1.99 116.67 121.97 3dh2 s ASP 35 Ca 0.04 2.56 0.00 0.00 -0.00 0.00 0.00 52.55 55.14 3dh2 s ASP 35 Cb 0.09 -2.53 0.00 0.00 -0.00 0.00 0.00 42.92 40.48 3dh2 s ASP 35 CO 0.49 -1.19 0.00 0.61 -0.00 0.00 0.00 175.17 175.08 3dh2 n GLY 36 N 4.73 0.86 3.86 0.21 0.00 0.23 -5.01 105.19 110.07 3dh2 n GLY 36 Ca 0.21 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.00 4.69 0.25 1.61 -7.23 -0.84 -4.67 120.40 112.20 3dh2 s VAL 37 Ca 0.00 0.85 -0.30 0.00 -1.81 0.00 0.00 61.98 60.71 3dh2 s VAL 37 Cb 0.00 -3.72 -0.14 0.00 0.56 0.00 0.00 36.38 33.08 3dh2 s VAL 37 CO 0.00 -0.57 1.24 0.52 -0.31 0.00 0.00 175.10 175.98 3dh2 n VAL 38 N -1.38 1.31 -3.90 1.32 0.31 -1.26 -1.69 118.33 113.03 3dh2 n VAL 38 Ca 0.04 -0.33 -0.35 0.00 -0.01 0.00 0.00 64.34 63.69 3dh2 n VAL 38 Cb 0.54 -1.22 -0.13 0.00 -0.91 0.00 0.00 33.84 32.12 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 -0.45 3.01 0.20 3.52 2.19 -0.40 -4.76 117.98 121.28 3dh2 s PHE 39 Ca 0.66 -0.70 0.05 0.00 0.33 0.00 0.00 56.93 57.27 3dh2 s PHE 39 Cb -0.70 -2.14 0.10 0.00 -1.31 0.00 0.00 43.02 38.97 3dh2 s PHE 39 CO 0.54 -0.44 1.45 0.93 1.83 0.00 0.00 175.22 179.54 3dh2 h GLU 40 N 8.03 0.13 -1.93 10.12 3.07 -1.94 -3.38 114.58 128.67 3dh2 h GLU 40 Ca -0.39 -0.12 -0.17 0.00 -0.50 0.00 0.00 59.36 58.17 3dh2 h GLU 40 Cb 1.17 0.03 0.02 0.00 -0.84 0.00 0.00 28.75 29.13 3dh2 h GLU 40 CO 0.60 0.84 -0.25 -1.71 -1.40 0.00 0.00 179.01 177.09 3dh2 n ASN 41 N -3.69 -3.35 0.27 1.42 5.15 -1.26 -4.99 115.26 108.81 3dh2 n ASN 41 Ca -0.02 -0.09 -0.13 0.00 -0.60 0.00 0.00 54.58 53.74 3dh2 n ASN 41 Cb 0.75 -2.35 -0.06 0.00 -0.53 0.00 0.00 39.78 37.58 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 -0.44 -0.74 0.00 1.20 3.08 -1.99 -2.41 114.38 113.07 3dh2 h ARG 42 Ca -0.22 0.05 0.00 0.00 0.07 0.00 0.00 59.98 59.88 3dh2 h ARG 42 Cb 1.15 0.17 0.00 0.00 0.08 0.00 0.00 29.97 31.37 3dh2 h ARG 42 CO 0.24 -0.49 0.00 -1.91 -1.07 0.00 0.00 179.97 176.73 3dh2 n GLU 43 N -4.39 0.08 -3.67 0.04 2.13 -1.26 -4.90 120.64 108.67 3dh2 n GLU 43 Ca -0.09 0.47 -0.29 0.00 0.66 0.00 0.00 57.16 57.92 3dh2 n GLU 43 Cb 0.33 -1.70 0.04 0.00 0.27 0.00 0.00 31.44 30.38 3dh2 n GLU 43 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3dh2 n SER 44 N -1.85 -4.63 -1.00 4.31 2.88 -0.91 -4.91 113.62 107.51 3dh2 n SER 44 Ca 0.01 -0.97 0.09 0.00 -1.33 0.00 0.00 58.87 56.67 3dh2 n SER 44 Cb 0.09 -3.59 0.25 0.00 -0.75 0.00 0.00 64.21 60.21 3dh2 n SER 44 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3dh2 n ARG 45 N -4.12 2.26 -4.37 -1.46 5.12 -1.26 -4.88 116.66 107.95 3dh2 n ARG 45 Ca -0.13 -1.96 -0.26 0.00 -1.93 0.00 0.00 57.85 53.57 3dh2 n ARG 45 Cb 0.61 -1.43 -0.10 0.00 -1.16 0.00 0.00 32.46 30.38 3dh2 n ARG 45 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 3dh2 s LEU 46 N -1.05 2.70 0.11 0.55 1.43 -1.26 -4.87 118.68 116.29 3dh2 s LEU 46 Ca 0.37 -0.77 -0.35 0.00 -1.03 0.00 0.00 54.13 52.35 3dh2 s LEU 46 Cb 0.19 -1.38 -0.17 0.00 0.03 0.00 0.00 46.19 44.87 3dh2 s LEU 46 CO 0.25 0.10 1.13 -2.65 0.23 0.00 0.00 176.35 175.41 3dh2 n PRO 47 N -0.01 0.79 -1.99 1.29 -0.02 -1.26 -4.86 135.00 128.94 3dh2 n PRO 47 Ca -0.10 0.28 -0.42 0.00 -2.02 0.00 0.00 63.50 61.24 3dh2 n PRO 47 Cb 0.56 -1.77 -0.03 0.00 -0.02 0.00 0.00 33.50 32.24 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 -0.12 4.23 0.24 -0.52 2.20 -1.26 -5.00 119.74 119.52 3dh2 s LYS 48 Ca 0.79 2.29 -0.01 0.00 -0.36 0.00 0.00 55.97 58.68 3dh2 s LYS 48 Cb -0.98 -3.26 -0.03 0.00 -1.51 0.00 0.00 37.83 32.04 3dh2 s LYS 48 CO 0.52 -0.60 0.23 0.15 -0.36 0.00 0.00 175.35 175.30 3dh2 s LYS 49 N 1.44 1.40 0.86 4.03 -0.14 -1.26 -5.18 119.74 120.89 3dh2 s LYS 49 Ca 0.70 -1.66 -0.15 0.00 -1.36 0.00 0.00 55.97 53.50 3dh2 s LYS 49 Cb -0.41 0.32 0.20 0.00 -1.68 0.00 0.00 37.83 36.26 3dh2 s LYS 49 CO 0.31 -0.50 1.11 0.41 -0.76 0.00 0.00 175.35 175.92 3dh2 n GLY 50 N -0.37 -1.60 3.55 -3.33 0.00 -1.26 -4.94 105.19 97.24 3dh2 n GLY 50 Ca 0.02 -1.68 -0.63 0.00 0.00 0.00 0.00 46.02 43.73 3dh2 n GLY 50 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3dh2 n ASN 51 N -3.83 1.22 -0.06 1.61 4.05 -1.26 -2.82 115.26 114.16 3dh2 n ASN 51 Ca 0.14 0.95 -0.01 0.00 0.45 0.00 0.00 54.58 56.11 3dh2 n ASN 51 Cb 0.49 -0.94 -0.00 0.00 1.23 0.00 0.00 39.78 40.56 3dh2 n ASN 51 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 3dh2 n GLY 52 N 5.42 0.48 0.31 8.20 0.00 -1.26 -4.93 105.19 113.42 3dh2 n GLY 52 Ca 0.40 -0.44 -0.07 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 1.13 -2.96 1.61 3.20 -1.86 -3.45 116.97 114.65 3dh2 h TYR 53 Ca -0.02 -0.11 -0.66 0.00 3.14 0.00 0.00 58.73 61.09 3dh2 h TYR 53 Cb 0.10 -0.33 -0.09 0.00 1.54 0.00 0.00 36.73 37.96 3dh2 h TYR 53 CO 0.05 0.89 -0.54 0.71 -1.64 0.00 0.00 178.16 177.63 3dh2 s TYR 54 N -5.44 3.40 0.07 -3.82 1.51 -1.26 -2.81 117.35 109.01 3dh2 s TYR 54 Ca -0.12 0.31 0.02 0.00 -1.01 0.00 0.00 57.07 56.27 3dh2 s TYR 54 Cb 0.14 -1.81 -0.03 0.00 -0.11 0.00 0.00 41.96 40.15 3dh2 s TYR 54 CO 0.83 0.61 -0.08 -1.01 -1.11 0.00 0.00 175.55 174.79 3dh2 s HIS 55 N -1.16 0.84 0.04 2.71 3.76 -1.05 -1.27 115.29 119.16 3dh2 s HIS 55 Ca 0.21 -0.70 0.06 0.00 -0.15 0.00 0.00 55.06 54.49 3dh2 s HIS 55 Cb -0.12 -0.48 -0.02 0.00 1.11 0.00 0.00 32.58 33.06 3dh2 s HIS 55 CO 0.12 -0.10 -0.18 -1.83 -0.85 0.00 0.00 174.74 171.90 3dh2 s GLU 56 N -2.72 1.22 0.01 1.40 -1.05 -0.68 -1.44 118.70 115.44 3dh2 s GLU 56 Ca 0.02 -0.88 0.02 0.00 -0.15 0.00 0.00 54.97 53.98 3dh2 s GLU 56 Cb -0.02 -1.31 -0.01 0.00 -0.44 0.00 0.00 34.13 32.35 3dh2 s GLU 56 CO -0.02 0.33 -0.05 -0.06 0.95 0.00 0.00 175.26 176.41 3dh2 s PHE 57 N -0.82 0.48 0.24 4.83 0.08 0.69 -0.60 117.98 122.89 3dh2 s PHE 57 Ca 0.05 -0.22 -0.31 0.00 0.12 0.00 0.00 56.93 56.57 3dh2 s PHE 57 Cb -0.08 -0.30 -0.11 0.00 -0.57 0.00 0.00 43.02 41.95 3dh2 s PHE 57 CO 0.02 -0.04 1.62 0.99 -0.10 0.00 0.00 175.22 177.71 3dh2 s THR 58 N -0.55 2.18 -0.23 0.64 2.01 -1.26 -0.88 115.64 117.55 3dh2 s THR 58 Ca -0.03 0.14 -0.09 0.00 0.31 0.00 0.00 61.69 62.02 3dh2 s THR 58 Cb -0.05 -3.09 -0.04 0.00 0.01 0.00 0.00 72.50 69.33 3dh2 s THR 58 CO -0.00 0.02 0.12 -0.69 -0.69 0.00 0.00 174.62 173.38 3dh2 s VAL 59 N 0.55 5.03 0.14 3.82 1.01 -0.33 -4.71 120.40 125.92 3dh2 s VAL 59 Ca 0.68 0.07 -0.31 0.00 0.00 0.00 0.00 61.98 62.41 3dh2 s VAL 59 Cb -0.47 -3.34 -0.10 0.00 0.00 0.00 0.00 36.38 32.47 3dh2 s VAL 59 CO 0.40 0.36 1.71 -0.69 0.00 0.00 0.00 175.10 176.89 3dh2 s VAL 60 N 1.04 2.54 -0.12 2.92 1.01 -1.26 -4.19 120.40 122.34 3dh2 s VAL 60 Ca 0.06 0.21 -0.18 0.00 0.00 0.00 0.00 61.98 62.08 3dh2 s VAL 60 Cb -0.14 -3.14 -0.04 0.00 0.00 0.00 0.00 36.38 33.06 3dh2 s VAL 60 CO 0.04 0.01 0.47 -0.89 0.00 0.00 0.00 175.10 174.72 3dh2 s THR 61 N 2.02 5.19 0.49 3.92 2.01 -1.26 -4.79 115.64 123.22 3dh2 s THR 61 Ca 0.76 0.93 0.20 0.00 0.31 0.00 0.00 61.69 63.89 3dh2 s THR 61 Cb -0.45 -3.81 0.26 0.00 0.01 0.00 0.00 72.50 68.51 3dh2 s THR 61 CO 0.33 0.33 2.10 -0.65 -0.69 0.00 0.00 174.62 176.05 3dh2 h PRO 62 N 6.68 0.00 0.04 4.92 0.11 -2.00 -2.92 132.00 138.83 3dh2 h PRO 62 Ca -0.41 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.70 3dh2 h PRO 62 Cb 1.18 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 3dh2 h PRO 62 CO 0.75 0.08 -0.03 0.78 -0.21 0.00 0.00 178.00 179.38 3dh2 h GLY 63 N 0.31 -0.33 -1.87 -0.55 0.00 -2.00 -3.48 103.07 95.15 3dh2 h GLY 63 Ca -0.00 0.14 -0.50 0.00 0.00 0.00 0.00 47.33 46.97 3dh2 h GLY 63 CO 0.01 -0.12 0.39 -1.35 0.00 0.00 0.00 176.54 175.47 3dh2 s SER 64 N -2.20 5.67 -0.16 0.19 1.04 -1.11 -4.96 113.70 112.17 3dh2 s SER 64 Ca -0.01 1.98 0.16 0.00 0.48 0.00 0.00 55.95 58.56 3dh2 s SER 64 Cb 0.00 -2.56 0.67 0.00 0.10 0.00 0.00 66.02 64.24 3dh2 s SER 64 CO 0.03 -1.25 1.59 -0.46 0.98 0.00 0.00 173.24 174.13 3dh2 n ASN 65 N -1.76 4.72 -4.60 7.02 6.94 -1.26 -4.90 115.26 121.42 3dh2 n ASN 65 Ca 0.10 -2.72 -0.30 0.00 -0.02 0.00 0.00 54.58 51.64 3dh2 n ASN 65 Cb 0.52 -0.58 -0.08 0.00 -2.36 0.00 0.00 39.78 37.28 3dh2 n ASN 65 CO 0.00 0.00 0.00 1.51 -1.03 0.00 0.00 177.26 177.74 3dh2 s ASP 66 N -1.15 3.74 0.65 0.53 1.47 -1.26 -5.03 116.67 115.63 3dh2 s ASP 66 Ca 0.48 -1.61 0.35 0.00 1.18 0.00 0.00 52.55 52.95 3dh2 s ASP 66 Cb 0.34 0.37 1.92 0.00 -0.34 0.00 0.00 42.92 45.21 3dh2 s ASP 66 CO 0.17 -0.80 2.11 0.03 0.68 0.00 0.00 175.17 177.36 3dh2 h ARG 67 N 1.53 0.00 0.00 2.11 3.08 -1.97 -3.46 114.38 115.66 3dh2 h ARG 67 Ca -0.42 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.63 3dh2 h ARG 67 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.34 3dh2 h ARG 67 CO 0.71 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 180.02 3dh2 n GLY 68 N -1.21 -0.54 0.02 0.04 0.00 -1.26 -4.56 105.19 97.68 3dh2 n GLY 68 Ca -0.01 -1.07 0.07 0.00 0.00 0.00 0.00 46.02 45.01 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 -0.52 0.15 -2.24 2.61 -2.24 -1.26 -4.96 114.28 105.82 3dh2 n THR 69 Ca 0.00 -0.47 -0.41 0.00 -2.27 0.00 0.00 64.05 60.91 3dh2 n THR 69 Cb 0.00 -0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.20 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 -3.19 4.43 0.02 -0.78 0.52 -1.26 -1.10 118.95 117.59 3dh2 s ARG 70 Ca -0.07 2.05 -0.04 0.00 -0.52 0.00 0.00 55.73 57.15 3dh2 s ARG 70 Cb 0.11 -3.16 -0.01 0.00 0.52 0.00 0.00 34.95 32.41 3dh2 s ARG 70 CO 0.77 -0.14 0.05 1.03 0.02 0.00 0.00 175.30 177.03 3dh2 s ARG 71 N -0.84 0.42 -0.14 3.54 1.81 0.27 -1.18 118.95 122.81 3dh2 s ARG 71 Ca 0.52 -0.56 -0.03 0.00 -1.72 0.00 0.00 55.73 53.94 3dh2 s ARG 71 Cb -0.36 0.16 -0.03 0.00 -0.45 0.00 0.00 34.95 34.27 3dh2 s ARG 71 CO 0.43 -0.09 -0.05 0.08 -0.68 0.00 0.00 175.30 174.99 3dh2 s VAL 72 N -1.62 3.76 -0.12 3.52 1.01 -0.05 -1.35 120.40 125.55 3dh2 s VAL 72 Ca -0.14 -0.41 -0.00 0.00 0.00 0.00 0.00 61.98 61.43 3dh2 s VAL 72 Cb -0.08 -2.63 -0.02 0.00 0.00 0.00 0.00 36.38 33.65 3dh2 s VAL 72 CO -0.01 0.51 -0.12 -0.69 0.00 0.00 0.00 175.10 174.79 3dh2 s VAL 73 N 0.24 3.15 0.25 2.92 1.01 0.25 -0.22 120.40 128.01 3dh2 s VAL 73 Ca -0.04 -0.63 0.09 0.00 0.00 0.00 0.00 61.98 61.40 3dh2 s VAL 73 Cb -0.14 -2.32 -0.04 0.00 0.00 0.00 0.00 36.38 33.88 3dh2 s VAL 73 CO 0.03 0.53 0.02 0.42 0.00 0.00 0.00 175.10 176.11 3dh2 s THR 74 N 0.19 3.63 0.54 3.92 -4.23 -0.52 0.48 115.64 119.66 3dh2 s THR 74 Ca -0.07 -1.76 0.04 0.00 -1.18 0.00 0.00 61.69 58.72 3dh2 s THR 74 Cb -0.15 -2.92 0.03 0.00 1.34 0.00 0.00 72.50 70.79 3dh2 s THR 74 CO 0.05 -0.32 0.27 -0.83 -0.54 0.00 0.00 174.62 173.24 3dh2 s GLY 75 N -3.57 2.63 0.21 3.99 0.00 -0.07 -2.53 107.32 107.98 3dh2 s GLY 75 Ca 0.31 -0.82 0.24 0.00 0.00 0.00 0.00 44.72 44.45 3dh2 s GLY 75 CO 0.20 -2.04 1.72 0.61 0.00 0.00 0.00 173.10 173.59 3dh2 n GLY 76 N -1.63 -1.40 0.02 0.20 0.00 -1.12 -2.27 105.19 98.99 3dh2 n GLY 76 Ca -0.09 0.03 0.02 0.00 0.00 0.00 0.00 46.02 45.99 3dh2 n GLY 76 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3dh2 n TYR 77 N -2.14 0.00 -0.19 1.61 4.01 -1.26 -4.98 117.16 114.20 3dh2 n TYR 77 Ca 0.04 -0.61 0.00 0.00 -0.16 0.00 0.00 57.90 57.16 3dh2 n TYR 77 Cb 0.29 -0.07 0.00 0.00 -0.31 0.00 0.00 39.34 39.25 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 -0.72 0.89 3.61 2.72 0.00 -0.96 -5.06 105.19 105.67 3dh2 n GLY 78 Ca 0.04 -0.10 -0.44 0.00 0.00 0.00 0.00 46.02 45.52 3dh2 n GLY 78 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3dh2 n GLU 79 N -2.19 1.50 -4.80 1.61 4.71 -1.26 -4.78 120.64 115.43 3dh2 n GLU 79 Ca 0.00 0.53 -0.27 0.00 -0.01 0.00 0.00 57.16 57.41 3dh2 n GLU 79 Cb 0.00 -1.95 -0.17 0.00 -1.01 0.00 0.00 31.44 28.32 3dh2 n GLU 79 CO 0.00 0.00 0.00 -0.65 0.09 0.00 0.00 177.13 176.57 3dh2 s GLN 80 N -1.53 2.10 -0.02 3.49 -0.21 -1.26 -0.89 119.66 121.34 3dh2 s GLN 80 Ca 0.59 -0.57 0.05 0.00 0.02 0.00 0.00 55.36 55.45 3dh2 s GLN 80 Cb -0.68 -1.68 -0.01 0.00 1.00 0.00 0.00 33.01 31.64 3dh2 s GLN 80 CO 0.60 0.10 -0.17 0.71 -2.12 0.00 0.00 175.29 174.41 3dh2 s TYR 81 N 0.50 1.54 -0.16 0.91 1.51 0.18 -1.72 117.35 120.10 3dh2 s TYR 81 Ca -0.15 -0.32 -0.07 0.00 -1.01 0.00 0.00 57.07 55.52 3dh2 s TYR 81 Cb -0.16 -1.00 -0.04 0.00 -0.11 0.00 0.00 41.96 40.65 3dh2 s TYR 81 CO 0.05 -0.05 0.08 -0.46 -1.11 0.00 0.00 175.55 174.05 3dh2 s TRP 82 N -0.30 3.32 -0.21 2.71 -0.11 -0.07 -0.58 118.94 123.70 3dh2 s TRP 82 Ca 0.04 0.20 0.01 0.00 1.22 0.00 0.00 56.10 57.57 3dh2 s TRP 82 Cb -0.07 -2.03 0.05 0.00 -1.50 0.00 0.00 33.47 29.91 3dh2 s TRP 82 CO -0.00 0.30 -0.09 0.45 -4.62 0.00 0.00 176.95 172.99 3dh2 s SER 83 N -0.01 3.50 0.00 5.86 0.15 -0.46 0.28 113.70 123.03 3dh2 s SER 83 Ca 0.07 -0.96 0.29 0.00 0.70 0.00 0.00 55.95 56.05 3dh2 s SER 83 Cb -0.12 -1.22 1.61 0.00 -1.71 0.00 0.00 66.02 64.58 3dh2 s SER 83 CO 0.01 -0.17 2.05 -0.81 1.20 0.00 0.00 173.24 175.52 3dh2 n PRO 84 N 4.68 0.67 -2.85 5.44 -0.04 -1.26 -0.57 135.00 141.08 3dh2 n PRO 84 Ca -0.14 0.01 -0.12 0.00 -0.04 0.00 0.00 63.50 63.21 3dh2 n PRO 84 Cb 0.46 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.45 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 -1.14 0.29 -4.32 3.54 5.68 -1.25 -4.18 116.55 115.18 3dh2 n ASP 85 Ca 0.18 -2.89 -0.32 0.00 -0.50 0.00 0.00 54.79 51.26 3dh2 n ASP 85 Cb 0.16 -0.04 -0.09 0.00 -1.14 0.00 0.00 41.12 40.02 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 0.02 -1.29 -1.01 2.11 -0.00 -0.26 -2.13 115.22 112.66 3dh2 n HIS 86 Ca 0.12 0.64 -0.00 0.00 -0.00 0.00 0.00 57.72 58.47 3dh2 n HIS 86 Cb 0.76 -2.76 -0.00 0.00 -0.00 0.00 0.00 29.99 27.98 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 -4.50 0.00 0.05 1.57 4.01 -1.26 -4.92 117.16 112.11 3dh2 n TYR 87 Ca -0.26 0.00 -0.11 0.00 -0.16 0.00 0.00 57.90 57.37 3dh2 n TYR 87 Cb 0.66 -0.31 0.01 0.00 -0.31 0.00 0.00 39.34 39.39 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 0.53 -2.62 -0.72 0.00 -1.84 -3.45 119.26 111.15 3dh2 h ALA 88 Ca -0.01 -0.62 -0.30 0.00 0.00 0.00 0.00 54.91 53.98 3dh2 h ALA 88 Cb 0.09 -0.05 -0.17 0.00 0.00 0.00 0.00 17.79 17.66 3dh2 h ALA 88 CO 0.01 0.77 -0.72 0.95 0.00 0.00 0.00 179.25 180.25 3dh2 s THR 89 N -3.57 0.90 0.01 0.00 -4.23 -1.26 -5.05 115.64 102.44 3dh2 s THR 89 Ca -0.06 -1.70 0.04 0.00 -1.18 0.00 0.00 61.69 58.79 3dh2 s THR 89 Cb 0.10 -1.42 -0.01 0.00 1.34 0.00 0.00 72.50 72.51 3dh2 s THR 89 CO 0.85 -0.62 -0.13 -0.36 -0.54 0.00 0.00 174.62 173.82 3dh2 s PHE 90 N -2.67 1.16 -0.03 3.99 0.40 -1.26 -4.37 117.98 115.21 3dh2 s PHE 90 Ca 0.07 -0.27 0.04 0.00 -0.60 0.00 0.00 56.93 56.16 3dh2 s PHE 90 Cb -0.01 -0.72 -0.03 0.00 0.51 0.00 0.00 43.02 42.77 3dh2 s PHE 90 CO -0.01 0.00 -0.14 -0.65 0.70 0.00 0.00 175.22 175.12 3dh2 s GLN 91 N -0.66 2.45 -0.21 0.44 -0.21 0.14 -3.98 119.66 117.63 3dh2 s GLN 91 Ca 0.03 -0.73 -0.26 0.00 0.02 0.00 0.00 55.36 54.41 3dh2 s GLN 91 Cb -0.06 -2.36 -0.00 0.00 1.00 0.00 0.00 33.01 31.59 3dh2 s GLN 91 CO 0.00 0.61 0.91 -2.00 -2.12 0.00 0.00 175.29 172.69 3dh2 s GLU 92 N -0.86 4.25 0.01 2.91 2.12 0.13 -0.89 118.70 126.37 3dh2 s GLU 92 Ca 0.12 1.13 -0.30 0.00 0.36 0.00 0.00 54.97 56.28 3dh2 s GLU 92 Cb -0.11 -3.62 -0.04 0.00 0.26 0.00 0.00 34.13 30.63 3dh2 s GLU 92 CO 0.02 -0.49 1.08 0.42 -0.54 0.00 0.00 175.26 175.74 3dh2 s ILE 93 N 2.73 4.50 -0.48 -3.70 1.01 -0.70 -1.70 121.20 122.87 3dh2 s ILE 93 Ca 0.40 1.80 -0.15 0.00 0.00 0.00 0.00 60.65 62.69 3dh2 s ILE 93 Cb -0.16 -4.15 0.08 0.00 0.01 0.00 0.00 42.46 38.24 3dh2 s ILE 93 CO 0.09 0.12 0.40 -0.62 0.00 0.00 0.00 174.94 174.92 3dh2 s ASP 94 N 1.08 6.11 0.30 3.58 -1.08 0.41 -4.71 116.67 122.36 3dh2 s ASP 94 Ca 0.54 -1.42 0.22 0.00 -0.52 0.00 0.00 52.55 51.38 3dh2 s ASP 94 Cb -0.24 -2.17 1.09 0.00 -1.46 0.00 0.00 42.92 40.14 3dh2 s ASP 94 CO 0.27 -0.67 1.68 -0.81 0.52 0.00 0.00 175.17 176.16 3dh2 n PRO 95 N 5.18 0.16 0.13 4.34 -0.04 -1.26 -1.06 135.00 142.46 3dh2 n PRO 95 Ca -0.12 0.56 0.12 0.00 -0.04 0.00 0.00 63.50 64.02 3dh2 n PRO 95 Cb 0.43 -1.93 0.27 0.00 -0.04 0.00 0.00 33.50 32.23 3dh2 n PRO 95 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3dh2 h ARG 96 N 0.00 0.00 0.00 0.54 3.08 -1.97 -3.46 114.38 112.57 3dh2 h ARG 96 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3dh2 h ARG 96 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.19 3dh2 h ARG 96 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 179.97 178.90