#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a1q s GLN 2 N 0.00 2.65 0.25 3.17 -2.07 -1.26 0.36 119.66 122.76 3a1q s GLN 2 Ca 0.00 -0.71 0.02 0.00 -1.82 0.00 0.00 55.36 52.85 3a1q s GLN 2 Cb 0.00 -2.59 -0.05 0.00 -1.09 0.00 0.00 33.01 29.28 3a1q s GLN 2 CO 0.00 0.59 0.06 0.96 -1.32 0.00 0.00 175.29 175.58 3a1q s ILE 3 N -1.14 0.75 0.13 3.63 -4.36 -0.20 -0.77 121.20 119.23 3a1q s ILE 3 Ca 0.21 -2.00 0.11 0.00 -0.26 0.00 0.00 60.65 58.70 3a1q s ILE 3 Cb -0.11 -2.52 -0.04 0.00 1.25 0.00 0.00 42.46 41.03 3a1q s ILE 3 CO 0.12 -0.14 -0.26 -0.36 0.24 0.00 0.00 174.94 174.54 3a1q s PHE 4 N -3.62 2.26 -0.11 1.37 0.08 -0.30 -0.72 117.98 116.94 3a1q s PHE 4 Ca 0.34 -0.38 0.02 0.00 0.12 0.00 0.00 56.93 57.02 3a1q s PHE 4 Cb 0.07 -1.23 0.01 0.00 -0.57 0.00 0.00 43.02 41.31 3a1q s PHE 4 CO 0.11 0.32 -0.16 0.08 -0.10 0.00 0.00 175.22 175.48 3a1q s VAL 5 N -1.06 1.56 -0.11 -0.44 1.01 0.79 0.30 120.40 122.45 3a1q s VAL 5 Ca 0.13 -0.68 -0.01 0.00 0.00 0.00 0.00 61.98 61.42 3a1q s VAL 5 Cb -0.10 -1.42 -0.03 0.00 0.00 0.00 0.00 36.38 34.83 3a1q s VAL 5 CO 0.06 0.45 -0.05 -0.54 0.00 0.00 0.00 175.10 175.02 3a1q s LYS 6 N 0.96 3.15 0.32 2.72 3.01 0.20 -0.71 119.74 129.40 3a1q s LYS 6 Ca -0.07 -0.53 0.07 0.00 -1.01 0.00 0.00 55.97 54.43 3a1q s LYS 6 Cb -0.15 -2.74 -0.02 0.00 -1.01 0.00 0.00 37.83 33.91 3a1q s LYS 6 CO -0.02 0.49 0.36 0.95 0.51 0.00 0.00 175.35 177.65 3a1q s THR 7 N -0.33 3.96 -0.45 2.17 -4.23 -0.72 -0.22 115.64 115.83 3a1q s THR 7 Ca 0.05 -1.19 0.26 0.00 -1.18 0.00 0.00 61.69 59.63 3a1q s THR 7 Cb -0.12 -3.35 0.30 0.00 1.34 0.00 0.00 72.50 70.67 3a1q s THR 7 CO 0.02 -0.19 1.77 -0.07 -0.54 0.00 0.00 174.62 175.61 3a1q h LEU 8 N 1.12 0.00 0.00 4.79 3.38 -1.90 -2.67 115.31 120.03 3a1q h LEU 8 Ca -0.46 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.51 3a1q h LEU 8 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 3a1q h LEU 8 CO 0.56 0.00 0.00 0.35 0.09 0.00 0.00 178.44 179.44 3a1q n THR 9 N -2.53 0.00 -0.56 0.22 -2.24 -1.26 -4.86 114.28 103.05 3a1q n THR 9 Ca 0.03 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.81 3a1q n THR 9 Cb 0.35 -0.57 0.00 0.00 -2.10 0.00 0.00 70.33 68.01 3a1q n THR 9 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3a1q n GLY 10 N 0.61 0.69 3.81 3.38 0.00 -1.00 -5.06 105.19 107.62 3a1q n GLY 10 Ca 0.19 -0.24 -0.37 0.00 0.00 0.00 0.00 46.02 45.60 3a1q n GLY 10 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3a1q s LYS 11 N -0.70 3.84 -0.20 1.61 2.20 -1.26 -4.93 119.74 120.30 3a1q s LYS 11 Ca 0.00 0.05 -0.03 0.00 -0.36 0.00 0.00 55.97 55.62 3a1q s LYS 11 Cb 0.00 -3.28 -0.01 0.00 -1.51 0.00 0.00 37.83 33.03 3a1q s LYS 11 CO 0.00 0.57 -0.05 0.99 -0.36 0.00 0.00 175.35 176.50 3a1q s THR 12 N -0.51 3.45 0.07 3.43 2.01 -1.26 -1.75 115.64 121.07 3a1q s THR 12 Ca 0.17 -0.48 0.06 0.00 0.31 0.00 0.00 61.69 61.75 3a1q s THR 12 Cb -0.13 -2.55 -0.04 0.00 0.01 0.00 0.00 72.50 69.79 3a1q s THR 12 CO 0.06 0.44 -0.09 -0.51 -0.69 0.00 0.00 174.62 173.82 3a1q s ILE 13 N 1.16 3.42 0.14 1.82 2.07 0.11 -4.95 121.20 124.97 3a1q s ILE 13 Ca 0.02 -1.10 0.06 0.00 -1.41 0.00 0.00 60.65 58.22 3a1q s ILE 13 Cb -0.14 -2.55 -0.04 0.00 0.13 0.00 0.00 42.46 39.86 3a1q s ILE 13 CO -0.01 0.22 0.02 0.28 -1.91 0.00 0.00 174.94 173.54 3a1q s THR 14 N -1.12 3.97 -0.03 4.00 -1.32 -1.26 -0.15 115.64 119.72 3a1q s THR 14 Ca 0.20 -1.18 -0.04 0.00 -1.21 0.00 0.00 61.69 59.45 3a1q s THR 14 Cb -0.11 -2.95 0.01 0.00 -1.51 0.00 0.00 72.50 67.94 3a1q s THR 14 CO 0.11 -0.01 0.11 -0.76 -2.21 0.00 0.00 174.62 171.86 3a1q s LEU 15 N -2.69 1.60 -0.29 9.08 1.43 0.10 -4.94 118.68 122.97 3a1q s LEU 15 Ca 0.27 0.14 -0.11 0.00 -1.03 0.00 0.00 54.13 53.40 3a1q s LEU 15 Cb -0.10 0.41 -0.04 0.00 0.03 0.00 0.00 46.19 46.49 3a1q s LEU 15 CO 0.19 -0.09 0.19 -0.70 0.23 0.00 0.00 176.35 176.17 3a1q s GLU 16 N -0.20 3.84 0.23 1.70 2.56 -1.26 -1.03 118.70 124.54 3a1q s GLU 16 Ca -0.03 -0.40 0.00 0.00 0.00 0.00 0.00 54.97 54.55 3a1q s GLU 16 Cb -0.02 -3.67 -0.04 0.00 2.00 0.00 0.00 34.13 32.40 3a1q s GLU 16 CO 0.00 -0.23 0.13 0.14 -0.56 0.00 0.00 175.26 174.74 3a1q s VAL 17 N 1.74 0.16 0.09 3.70 -7.23 0.16 -4.95 120.40 114.07 3a1q s VAL 17 Ca 0.07 -2.00 0.09 0.00 -1.81 0.00 0.00 61.98 58.33 3a1q s VAL 17 Cb -0.16 -2.53 -0.04 0.00 0.56 0.00 0.00 36.38 34.21 3a1q s VAL 17 CO 0.10 0.00 -0.22 -1.61 -0.31 0.00 0.00 175.10 173.07 3a1q s GLU 18 N -4.06 1.75 0.46 4.82 2.02 -1.26 -1.03 118.70 121.40 3a1q s GLU 18 Ca 0.39 -1.17 0.22 0.00 0.02 0.00 0.00 54.97 54.43 3a1q s GLU 18 Cb 0.07 -2.05 1.22 0.00 0.10 0.00 0.00 34.13 33.46 3a1q s GLU 18 CO 0.14 0.49 1.89 -1.35 0.02 0.00 0.00 175.26 176.45 3a1q h PRO 19 N 4.14 0.25 0.00 0.39 0.11 -1.96 0.12 132.00 135.05 3a1q h PRO 19 Ca -0.49 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.60 3a1q h PRO 19 Cb 1.16 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3a1q h PRO 19 CO 0.44 0.17 0.00 -1.13 -0.21 0.00 0.00 178.00 177.27 3a1q n SER 20 N -4.43 0.00 -4.77 -2.05 3.41 -1.26 -1.23 113.62 103.29 3a1q n SER 20 Ca 0.17 -0.10 -0.39 0.00 -0.26 0.00 0.00 58.87 58.29 3a1q n SER 20 Cb 0.73 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 64.41 3a1q n SER 20 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3a1q s ASP 21 N -2.54 6.13 0.34 4.04 -0.00 0.40 -4.75 116.67 120.30 3a1q s ASP 21 Ca 0.24 2.75 -0.03 0.00 -0.00 0.00 0.00 52.55 55.51 3a1q s ASP 21 Cb 0.16 -2.64 -0.04 0.00 -0.00 0.00 0.00 42.92 40.40 3a1q s ASP 21 CO 0.36 -0.99 0.59 0.42 -0.00 0.00 0.00 175.17 175.55 3a1q s THR 22 N -1.25 5.04 0.29 -1.27 -4.23 -1.26 -0.63 115.64 112.33 3a1q s THR 22 Ca 0.59 -0.13 -0.02 0.00 -1.18 0.00 0.00 61.69 60.95 3a1q s THR 22 Cb -0.40 -3.80 0.27 0.00 1.34 0.00 0.00 72.50 69.90 3a1q s THR 22 CO 0.51 -0.49 1.94 0.40 -0.54 0.00 0.00 174.62 176.44 3a1q h ILE 23 N 0.95 1.18 -0.23 2.99 1.08 -1.28 -0.33 117.51 121.86 3a1q h ILE 23 Ca -0.48 -0.39 0.06 0.00 -0.39 0.00 0.00 64.86 63.66 3a1q h ILE 23 Cb 1.20 -0.06 -0.07 0.00 -3.07 0.00 0.00 36.82 34.83 3a1q h ILE 23 CO 0.64 0.21 -0.21 -0.33 -0.69 0.00 0.00 178.15 177.76 3a1q h GLU 24 N 1.13 -0.21 -0.75 2.37 5.08 -1.75 -0.26 114.58 120.19 3a1q h GLU 24 Ca 0.34 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.71 3a1q h GLU 24 Cb -0.03 0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.23 3a1q h GLU 24 CO -0.09 -0.14 0.46 -0.97 -1.00 0.00 0.00 179.01 177.27 3a1q h ASN 25 N -0.22 0.89 -0.27 1.42 -0.00 -1.55 -1.23 115.58 114.63 3a1q h ASN 25 Ca 0.13 -0.04 -0.01 0.00 -0.00 0.00 0.00 56.30 56.39 3a1q h ASN 25 Cb 0.42 -0.22 -0.01 0.00 -0.00 0.00 0.00 38.32 38.50 3a1q h ASN 25 CO -0.36 0.67 0.14 0.58 -0.00 0.00 0.00 177.43 178.47 3a1q h VAL 26 N 1.03 1.12 -0.62 2.57 2.07 0.09 -0.92 116.25 121.60 3a1q h VAL 26 Ca 0.27 -0.33 -0.02 0.00 0.82 0.00 0.00 66.70 67.45 3a1q h VAL 26 Cb -0.06 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 30.54 3a1q h VAL 26 CO -0.05 0.12 0.32 0.11 0.02 0.00 0.00 177.57 178.09 3a1q h LYS 27 N 0.31 0.86 -0.46 1.57 1.57 -0.60 -0.68 116.57 119.14 3a1q h LYS 27 Ca 0.09 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3a1q h LYS 27 Cb 0.07 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.19 3a1q h LYS 27 CO -0.01 0.65 0.28 0.00 -0.57 0.00 0.00 179.45 179.79 3a1q h ALA 28 N 1.49 0.58 -0.45 3.86 0.00 -0.60 0.22 119.26 124.37 3a1q h ALA 28 Ca 0.22 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 3a1q h ALA 28 Cb 0.05 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 3a1q h ALA 28 CO -0.03 0.07 0.09 0.87 0.00 0.00 0.00 179.25 180.24 3a1q h LYS 29 N 0.61 0.69 -0.09 0.00 1.57 -0.34 -1.06 116.57 117.94 3a1q h LYS 29 Ca 0.17 -0.14 -0.02 0.00 -1.87 0.00 0.00 60.65 58.79 3a1q h LYS 29 Cb -0.02 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.18 3a1q h LYS 29 CO -0.03 0.65 -0.00 0.82 -0.57 0.00 0.00 179.45 180.31 3a1q h ILE 30 N 0.67 1.25 -0.79 1.86 2.04 -0.46 -2.83 117.51 119.25 3a1q h ILE 30 Ca 0.15 -0.80 0.16 0.00 1.00 0.00 0.00 64.86 65.36 3a1q h ILE 30 Cb 0.29 1.60 -0.10 0.00 -0.74 0.00 0.00 36.82 37.87 3a1q h ILE 30 CO 0.00 0.23 0.31 -0.61 0.00 0.00 0.00 178.15 178.08 3a1q h GLN 31 N -0.11 0.41 0.00 2.37 4.15 -0.03 0.28 115.11 122.18 3a1q h GLN 31 Ca 0.03 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.42 3a1q h GLN 31 Cb 0.35 -0.09 0.00 0.00 0.21 0.00 0.00 27.48 27.95 3a1q h GLN 31 CO 0.01 0.27 0.00 -0.44 -1.93 0.00 0.00 178.83 176.74 3a1q h ASP 32 N 0.42 0.00 0.00 -0.69 3.32 -0.96 0.86 116.42 119.37 3a1q h ASP 32 Ca 0.44 0.00 -0.21 0.00 0.02 0.00 0.00 57.03 57.29 3a1q h ASP 32 Cb 0.72 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.23 3a1q h ASP 32 CO -0.44 0.00 -1.78 0.29 -1.72 0.00 0.00 179.24 175.59 3a1q n LYS 33 N -2.44 2.14 -0.00 3.56 5.02 0.15 -4.72 118.16 121.86 3a1q n LYS 33 Ca 0.00 -0.01 0.05 0.00 -2.02 0.00 0.00 58.31 56.34 3a1q n LYS 33 Cb 0.17 -1.29 -0.07 0.00 -0.02 0.00 0.00 35.03 33.82 3a1q n LYS 33 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3a1q n GLU 34 N -2.42 1.92 0.00 1.97 -0.58 0.75 -5.00 120.64 117.28 3a1q n GLU 34 Ca -0.18 -0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.51 3a1q n GLU 34 Cb 0.87 -1.11 0.00 0.00 -0.57 0.00 0.00 31.44 30.63 3a1q n GLU 34 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3a1q n GLY 35 N 1.61 2.71 3.67 0.62 0.00 0.30 -4.99 105.19 109.10 3a1q n GLY 35 Ca -0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3a1q n GLY 35 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3a1q s ILE 36 N -2.52 3.01 0.19 -0.61 1.01 -1.26 -4.92 121.20 116.10 3a1q s ILE 36 Ca 0.00 0.16 -0.33 0.00 0.00 0.00 0.00 60.65 60.48 3a1q s ILE 36 Cb 0.00 -3.10 -0.14 0.00 0.01 0.00 0.00 42.46 39.23 3a1q s ILE 36 CO 0.00 -0.01 1.54 -2.65 0.00 0.00 0.00 174.94 173.82 3a1q n PRO 37 N 6.99 2.16 -0.29 2.79 -0.02 -1.26 -4.11 135.00 141.26 3a1q n PRO 37 Ca 0.19 0.78 0.18 0.00 -2.02 0.00 0.00 63.50 62.62 3a1q n PRO 37 Cb 0.41 -2.52 0.46 0.00 -0.02 0.00 0.00 33.50 31.82 3a1q n PRO 37 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3a1q h PRO 38 N 5.50 0.49 0.00 0.52 0.11 -1.91 -0.80 132.00 135.92 3a1q h PRO 38 Ca -0.45 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3a1q h PRO 38 Cb 1.26 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.25 3a1q h PRO 38 CO 0.86 0.33 0.00 -0.40 -0.21 0.00 0.00 178.00 178.57 3a1q n ASP 39 N -4.60 0.00 -0.45 -2.05 5.68 -1.26 -2.31 116.55 111.56 3a1q n ASP 39 Ca 0.22 -0.04 0.11 0.00 -0.50 0.00 0.00 54.79 54.57 3a1q n ASP 39 Cb 0.70 -0.29 -0.01 0.00 -1.14 0.00 0.00 41.12 40.38 3a1q n ASP 39 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3a1q n GLN 40 N -1.29 1.22 -3.34 0.11 6.02 -0.31 -3.28 117.38 116.51 3a1q n GLN 40 Ca 0.11 -0.92 -0.36 0.00 -0.01 0.00 0.00 57.00 55.82 3a1q n GLN 40 Cb 0.19 -1.45 -0.06 0.00 1.02 0.00 0.00 30.24 29.94 3a1q n GLN 40 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 3a1q s GLN 41 N -2.43 4.03 -0.09 -1.09 -0.21 -0.98 -1.23 119.66 117.66 3a1q s GLN 41 Ca 0.17 0.55 -0.02 0.00 0.02 0.00 0.00 55.36 56.08 3a1q s GLN 41 Cb 0.17 -3.01 0.03 0.00 1.00 0.00 0.00 33.01 31.20 3a1q s GLN 41 CO 0.57 0.52 0.02 1.03 -2.12 0.00 0.00 175.29 175.31 3a1q s ARG 42 N -1.73 0.51 -0.16 2.91 0.52 -0.75 -4.93 118.95 115.33 3a1q s ARG 42 Ca 0.35 0.07 -0.06 0.00 -0.52 0.00 0.00 55.73 55.57 3a1q s ARG 42 Cb -0.16 -1.08 -0.04 0.00 0.52 0.00 0.00 34.95 34.19 3a1q s ARG 42 CO 0.19 -0.36 0.06 -0.51 0.02 0.00 0.00 175.30 174.70 3a1q s LEU 43 N 1.99 3.87 -0.14 2.53 1.43 -1.26 -2.36 118.68 124.74 3a1q s LEU 43 Ca 0.04 0.15 0.02 0.00 -1.03 0.00 0.00 54.13 53.31 3a1q s LEU 43 Cb -0.13 -1.96 0.00 0.00 0.03 0.00 0.00 46.19 44.14 3a1q s LEU 43 CO -0.05 0.24 -0.20 -0.63 0.23 0.00 0.00 176.35 175.94 3a1q s ILE 44 N -0.05 2.30 -0.10 -0.59 -1.09 0.49 -0.95 121.20 121.21 3a1q s ILE 44 Ca 0.07 -0.91 0.00 0.00 -2.23 0.00 0.00 60.65 57.58 3a1q s ILE 44 Cb -0.12 -1.93 0.02 0.00 -1.58 0.00 0.00 42.46 38.85 3a1q s ILE 44 CO 0.01 0.54 -0.08 0.12 -1.23 0.00 0.00 174.94 174.30 3a1q s PHE 45 N 0.69 1.38 -1.51 3.97 5.36 0.43 -1.41 117.98 126.88 3a1q s PHE 45 Ca -0.09 -0.63 -0.03 0.00 -0.96 0.00 0.00 56.93 55.21 3a1q s PHE 45 Cb -0.16 -1.14 0.03 0.00 -0.34 0.00 0.00 43.02 41.41 3a1q s PHE 45 CO 0.01 -0.44 0.33 0.00 -1.46 0.00 0.00 175.22 173.66 3a1q n ALA 46 N 4.72 -1.88 -0.61 11.12 0.00 -1.26 -0.41 120.51 132.19 3a1q n ALA 46 Ca -0.15 -0.29 0.00 0.00 0.00 0.00 0.00 53.44 53.01 3a1q n ALA 46 Cb 0.50 -1.54 0.00 0.00 0.00 0.00 0.00 19.45 18.41 3a1q n ALA 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3a1q n GLY 47 N -2.07 1.38 3.47 0.00 0.00 -1.26 -5.03 105.19 101.68 3a1q n GLY 47 Ca -0.25 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 3a1q n GLY 47 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3a1q s LYS 48 N -0.15 3.43 -0.09 1.61 2.47 0.46 -5.09 119.74 122.38 3a1q s LYS 48 Ca 0.00 -0.57 -0.27 0.00 -1.56 0.00 0.00 55.97 53.56 3a1q s LYS 48 Cb 0.00 -2.77 -0.02 0.00 -1.46 0.00 0.00 37.83 33.57 3a1q s LYS 48 CO 0.00 0.31 0.89 -1.14 0.16 0.00 0.00 175.35 175.57 3a1q s GLN 49 N 0.16 4.43 0.10 4.03 0.74 -1.26 -0.43 119.66 127.43 3a1q s GLN 49 Ca -0.03 1.19 -0.27 0.00 0.05 0.00 0.00 55.36 56.30 3a1q s GLN 49 Cb -0.14 -3.51 -0.06 0.00 1.10 0.00 0.00 33.01 30.39 3a1q s GLN 49 CO 0.04 -0.18 0.83 -0.51 -0.55 0.00 0.00 175.29 174.92 3a1q s LEU 50 N 1.55 4.51 -0.00 3.68 1.43 -0.12 -4.98 118.68 124.74 3a1q s LEU 50 Ca 0.44 1.61 -0.20 0.00 -1.03 0.00 0.00 54.13 54.95 3a1q s LEU 50 Cb -0.18 -3.36 -0.05 0.00 0.03 0.00 0.00 46.19 42.62 3a1q s LEU 50 CO 0.19 0.05 0.57 -1.61 0.23 0.00 0.00 176.35 175.77 3a1q s GLU 51 N -0.34 4.27 0.40 1.70 2.02 -1.26 -4.70 118.70 120.79 3a1q s GLU 51 Ca 0.40 0.69 0.16 0.00 0.02 0.00 0.00 54.97 56.24 3a1q s GLU 51 Cb -0.22 -3.33 1.02 0.00 0.10 0.00 0.00 34.13 31.71 3a1q s GLU 51 CO 0.26 0.41 1.84 -0.44 0.02 0.00 0.00 175.26 177.35 3a1q h ASP 52 N 5.51 0.48 1.03 -0.19 3.45 -1.97 -2.64 116.42 122.09 3a1q h ASP 52 Ca -0.46 0.05 -0.02 0.00 0.43 0.00 0.00 57.03 57.04 3a1q h ASP 52 Cb 1.20 -0.03 -0.00 0.00 -0.56 0.00 0.00 39.33 39.94 3a1q h ASP 52 CO 0.69 0.18 -0.08 1.23 -1.57 0.00 0.00 179.24 179.68 3a1q h GLY 53 N 0.47 0.00 -1.12 2.75 0.00 -1.97 -2.71 103.07 100.49 3a1q h GLY 53 Ca 0.50 0.00 -0.43 0.00 0.00 0.00 0.00 47.33 47.40 3a1q h GLY 53 CO -0.22 0.00 0.21 0.54 0.00 0.00 0.00 176.54 177.07 3a1q n ARG 54 N -3.21 -0.46 -4.34 4.80 3.00 -1.00 -4.88 116.66 110.57 3a1q n ARG 54 Ca 0.01 -2.38 -0.29 0.00 -0.01 0.00 0.00 57.85 55.18 3a1q n ARG 54 Cb 0.36 -0.85 -0.06 0.00 0.00 0.00 0.00 32.46 31.92 3a1q n ARG 54 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.63 178.58 3a1q s THR 55 N -3.20 1.62 0.14 0.55 -4.23 -1.26 -1.59 115.64 107.67 3a1q s THR 55 Ca 0.66 -1.78 -0.14 0.00 -1.18 0.00 0.00 61.69 59.26 3a1q s THR 55 Cb -0.03 -2.39 0.01 0.00 1.34 0.00 0.00 72.50 71.43 3a1q s THR 55 CO 0.45 0.00 1.63 -0.07 -0.54 0.00 0.00 174.62 176.09 3a1q h LEU 56 N 1.21 0.74 -1.78 4.79 3.38 -0.69 -2.73 115.31 120.23 3a1q h LEU 56 Ca -0.41 -0.26 -0.03 0.00 0.09 0.00 0.00 57.88 57.27 3a1q h LEU 56 Cb 1.29 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.84 3a1q h LEU 56 CO 0.68 0.81 -0.12 0.77 0.09 0.00 0.00 178.44 180.67 3a1q h SER 57 N 0.65 0.00 -0.04 -0.43 4.64 -1.42 -1.38 113.55 115.56 3a1q h SER 57 Ca 0.14 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.41 3a1q h SER 57 Cb 0.38 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.46 3a1q h SER 57 CO 0.01 0.12 -0.10 0.44 -0.87 0.00 0.00 176.83 176.43 3a1q h ASP 58 N 0.00 0.30 -0.04 4.97 3.32 -1.77 -2.03 116.42 121.17 3a1q h ASP 58 Ca -0.00 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.99 3a1q h ASP 58 Cb 0.42 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.89 3a1q h ASP 58 CO 0.02 0.44 0.00 -1.22 -1.72 0.00 0.00 179.24 176.75 3a1q n TYR 59 N -4.27 0.02 -3.24 4.55 4.01 -0.66 -4.94 117.16 112.62 3a1q n TYR 59 Ca -0.00 -0.01 -0.23 0.00 -0.16 0.00 0.00 57.90 57.49 3a1q n TYR 59 Cb 0.27 0.00 0.03 0.00 -0.31 0.00 0.00 39.34 39.33 3a1q n TYR 59 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 3a1q n ASN 60 N 0.94 -5.55 -4.58 7.72 4.05 -0.74 -4.90 115.26 112.20 3a1q n ASN 60 Ca 0.16 -0.38 -0.42 0.00 0.45 0.00 0.00 54.58 54.39 3a1q n ASN 60 Cb 0.51 -4.48 -0.02 0.00 1.23 0.00 0.00 39.78 37.02 3a1q n ASN 60 CO 0.00 0.00 0.00 -0.63 -3.05 0.00 0.00 177.26 173.58 3a1q s ILE 61 N -3.16 3.97 0.73 -1.44 1.01 -0.61 -4.99 121.20 116.72 3a1q s ILE 61 Ca 0.39 0.83 -0.03 0.00 0.00 0.00 0.00 60.65 61.84 3a1q s ILE 61 Cb -0.18 -4.76 0.12 0.00 0.01 0.00 0.00 42.46 37.65 3a1q s ILE 61 CO 0.48 -1.43 1.02 -1.10 0.00 0.00 0.00 174.94 173.91 3a1q s GLN 62 N 5.09 1.65 0.40 2.79 -0.21 -1.26 -4.62 119.66 123.50 3a1q s GLN 62 Ca 0.42 -0.96 -0.25 0.00 0.02 0.00 0.00 55.36 54.59 3a1q s GLN 62 Cb -0.07 -2.28 -0.11 0.00 1.00 0.00 0.00 33.01 31.55 3a1q s GLN 62 CO 0.24 -1.49 1.05 0.54 -2.12 0.00 0.00 175.29 173.51 3a1q n ARG 63 N -2.91 1.46 -0.92 2.91 1.74 -1.26 -2.27 116.66 115.40 3a1q n ARG 63 Ca 0.14 0.52 0.00 0.00 -0.77 0.00 0.00 57.85 57.74 3a1q n ARG 63 Cb 0.60 -2.08 0.00 0.00 -1.02 0.00 0.00 32.46 29.97 3a1q n ARG 63 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 3a1q n GLU 64 N 0.21 -0.04 -1.19 5.56 4.07 0.05 -5.01 120.64 124.28 3a1q n GLU 64 Ca 0.09 0.01 -0.32 0.00 -0.06 0.00 0.00 57.16 56.88 3a1q n GLU 64 Cb 0.38 -2.92 0.11 0.00 -0.06 0.00 0.00 31.44 28.96 3a1q n GLU 64 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3a1q s SER 65 N -2.72 4.02 -0.14 4.31 0.01 -0.96 -4.71 113.70 113.51 3a1q s SER 65 Ca 0.00 2.08 0.02 0.00 1.31 0.00 0.00 55.95 59.36 3a1q s SER 65 Cb 0.00 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.68 3a1q s SER 65 CO 0.00 -2.37 -0.20 -0.89 0.41 0.00 0.00 173.24 170.20 3a1q s THR 66 N -2.55 2.30 0.06 1.44 2.01 -1.26 -1.14 115.64 116.50 3a1q s THR 66 Ca 0.67 -0.90 0.03 0.00 0.31 0.00 0.00 61.69 61.79 3a1q s THR 66 Cb -0.22 -1.93 -0.04 0.00 0.01 0.00 0.00 72.50 70.32 3a1q s THR 66 CO 0.52 0.54 0.05 -0.76 -0.69 0.00 0.00 174.62 174.28 3a1q s LEU 67 N 0.69 3.68 -0.16 4.42 1.02 0.15 -4.80 118.68 123.67 3a1q s LEU 67 Ca -0.09 -0.03 -0.02 0.00 0.02 0.00 0.00 54.13 54.01 3a1q s LEU 67 Cb -0.16 -2.31 -0.01 0.00 0.02 0.00 0.00 46.19 43.73 3a1q s LEU 67 CO 0.01 0.20 -0.09 -1.00 0.02 0.00 0.00 176.35 175.50 3a1q s HIS 68 N -1.30 2.90 -0.14 0.29 3.76 -0.50 0.63 115.29 120.94 3a1q s HIS 68 Ca 0.26 -0.69 -0.04 0.00 -0.15 0.00 0.00 55.06 54.44 3a1q s HIS 68 Cb -0.12 -1.95 -0.03 0.00 1.11 0.00 0.00 32.58 31.59 3a1q s HIS 68 CO 0.18 -0.29 0.01 -1.17 -0.85 0.00 0.00 174.74 172.62 3a1q s LEU 69 N 0.72 3.59 0.00 0.89 2.96 0.70 -0.38 118.68 127.16 3a1q s LEU 69 Ca -0.04 0.06 -0.06 0.00 -0.22 0.00 0.00 54.13 53.87 3a1q s LEU 69 Cb -0.15 -1.86 -0.00 0.00 0.50 0.00 0.00 46.19 44.67 3a1q s LEU 69 CO 0.02 0.26 0.11 0.68 -1.32 0.00 0.00 176.35 176.09 3a1q s VAL 70 N -0.14 0.08 0.31 1.68 -7.23 -0.99 -4.13 120.40 109.98 3a1q s VAL 70 Ca 0.05 -0.68 0.06 0.00 -1.81 0.00 0.00 61.98 59.60 3a1q s VAL 70 Cb -0.12 -0.38 -0.02 0.00 0.56 0.00 0.00 36.38 36.42 3a1q s VAL 70 CO 0.02 -0.37 0.41 -0.76 -0.31 0.00 0.00 175.10 174.09 3a1q s LEU 71 N -1.29 4.02 0.17 1.32 1.43 -1.26 -1.80 118.68 121.27 3a1q s LEU 71 Ca -0.14 -0.15 0.02 0.00 -1.03 0.00 0.00 54.13 52.83 3a1q s LEU 71 Cb -0.08 -2.72 -0.05 0.00 0.03 0.00 0.00 46.19 43.38 3a1q s LEU 71 CO 0.01 -0.31 0.00 0.00 0.23 0.00 0.00 176.35 176.28 3a1q s ARG 72 N -4.09 1.09 -0.00 1.70 1.70 -0.37 -4.96 118.95 114.02 3a1q s ARG 72 Ca 0.41 -1.52 -0.23 0.00 -0.47 0.00 0.00 55.73 53.92 3a1q s ARG 72 Cb -0.09 -0.24 -0.18 0.00 -0.57 0.00 0.00 34.95 33.87 3a1q s ARG 72 CO 0.30 -0.14 1.25 -0.07 -1.08 0.00 0.00 175.30 175.56 3a1q h LEU 73 N 2.71 0.21 -7.35 -1.89 3.38 -1.91 -3.42 115.31 107.05 3a1q h LEU 73 Ca -0.37 -0.55 0.09 0.00 0.09 0.00 0.00 57.88 57.15 3a1q h LEU 73 Cb 1.20 -0.06 -0.11 0.00 0.09 0.00 0.00 40.66 41.78 3a1q h LEU 73 CO 0.62 0.72 0.38 0.00 0.09 0.00 0.00 178.44 180.26 3a1q s ARG 74 N -4.02 1.18 -0.15 1.13 1.04 -1.26 -4.76 118.95 112.12 3a1q s ARG 74 Ca -0.15 -0.55 -0.22 0.00 -1.04 0.00 0.00 55.73 53.77 3a1q s ARG 74 Cb 0.03 0.47 -0.03 0.00 -2.04 0.00 0.00 34.95 33.38 3a1q s ARG 74 CO 0.72 -0.53 0.65 0.20 -0.04 0.00 0.00 175.30 176.30 3a1q s GLY 75 N -2.74 2.25 0.00 3.88 0.00 -1.20 -4.98 107.32 104.53 3a1q s GLY 75 Ca 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 44.72 44.67 3a1q s GLY 75 CO -0.04 1.24 0.00 0.61 0.00 0.00 0.00 173.10 174.91