#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 2.01 0.29 3.17 -2.07 -1.26 0.18 119.66 121.98 3a1q s GLN 2 Ca 0.00 -1.01 0.03 0.00 -1.82 0.00 0.00 55.36 52.56 3a1q s GLN 2 Cb 0.00 -2.16 -0.06 0.00 -1.09 0.00 0.00 33.01 29.71 3a1q s GLN 2 CO 0.00 0.53 0.06 0.96 -1.32 0.00 0.00 175.29 175.52 3a1q s ILE 3 N -0.93 0.98 0.15 3.63 -4.36 -0.14 -1.65 121.20 118.89 3a1q s ILE 3 Ca 0.14 -2.01 0.11 0.00 -0.26 0.00 0.00 60.65 58.64 3a1q s ILE 3 Cb -0.10 -2.68 -0.04 0.00 1.25 0.00 0.00 42.46 40.88 3a1q s ILE 3 CO 0.05 -0.05 -0.25 -0.36 0.24 0.00 0.00 174.94 174.57 3a1q s PHE 4 N -3.45 2.26 -0.20 1.37 0.08 -0.00 -1.52 117.98 116.51 3a1q s PHE 4 Ca 0.36 -0.38 -0.01 0.00 0.12 0.00 0.00 56.93 57.02 3a1q s PHE 4 Cb 0.08 -1.18 0.06 0.00 -0.57 0.00 0.00 43.02 41.40 3a1q s PHE 4 CO 0.14 0.40 -0.02 0.08 -0.10 0.00 0.00 175.22 175.72 3a1q s VAL 5 N -1.34 1.07 -0.07 -0.44 1.01 0.20 -0.73 120.40 120.10 3a1q s VAL 5 Ca 0.16 -0.85 -0.07 0.00 0.00 0.00 0.00 61.98 61.22 3a1q s VAL 5 Cb -0.09 -1.41 -0.04 0.00 0.00 0.00 0.00 36.38 34.84 3a1q s VAL 5 CO 0.07 -0.09 0.20 -0.54 0.00 0.00 0.00 175.10 174.74 3a1q s LYS 6 N 1.62 3.52 0.51 2.72 -0.14 -0.07 -0.08 119.74 127.82 3a1q s LYS 6 Ca -0.03 -0.08 0.08 0.00 -1.36 0.00 0.00 55.97 54.58 3a1q s LYS 6 Cb -0.17 -3.17 0.04 0.00 -1.68 0.00 0.00 37.83 32.85 3a1q s LYS 6 CO -0.07 0.74 0.55 0.95 -0.76 0.00 0.00 175.35 176.76 3a1q s THR 7 N -1.11 2.19 -0.05 2.17 -4.23 -0.93 -0.27 115.64 113.41 3a1q s THR 7 Ca 0.19 -1.23 0.17 0.00 -1.18 0.00 0.00 61.69 59.64 3a1q s THR 7 Cb -0.13 -2.43 0.11 0.00 1.34 0.00 0.00 72.50 71.39 3a1q s THR 7 CO 0.09 0.00 1.56 -0.07 -0.54 0.00 0.00 174.62 175.65 3a1q h LEU 8 N 0.60 0.00 0.00 4.79 4.07 -1.90 -3.06 115.31 119.81 3a1q h LEU 8 Ca -0.36 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.60 3a1q h LEU 8 Cb 1.29 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.03 3a1q h LEU 8 CO 0.50 0.43 0.00 0.35 -1.08 0.00 0.00 178.44 178.64 3a1q n THR 9 N -3.31 0.00 0.00 0.22 -2.24 -1.26 -4.88 114.28 102.81 3a1q n THR 9 Ca 0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 3a1q n THR 9 Cb 0.64 -0.23 0.00 0.00 -2.10 0.00 0.00 70.33 68.65 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 0.37 2.68 3.65 3.38 0.00 -1.16 -5.04 105.19 109.07 3a1q n GLY 10 Ca 0.05 -0.19 -0.39 0.00 0.00 0.00 0.00 46.02 45.49 3a1q n GLY 10 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3a1q n LYS 11 N 0.00 1.28 -5.20 1.61 2.85 -1.26 -4.72 118.16 112.72 3a1q n LYS 11 Ca 0.00 0.47 -0.32 0.00 -1.05 0.00 0.00 58.31 57.41 3a1q n LYS 11 Cb 0.00 -2.23 -0.17 0.00 -0.65 0.00 0.00 35.03 31.98 3a1q n LYS 11 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 3a1q s THR 12 N -1.38 2.14 -0.18 0.58 2.01 -1.26 -2.19 115.64 115.36 3a1q s THR 12 Ca 0.70 -1.01 -0.05 0.00 0.31 0.00 0.00 61.69 61.65 3a1q s THR 12 Cb -0.46 -1.80 -0.03 0.00 0.01 0.00 0.00 72.50 70.22 3a1q s THR 12 CO 0.51 0.56 -0.01 -0.63 -0.69 0.00 0.00 174.62 174.36 3a1q s ILE 13 N 0.17 3.97 -0.14 1.82 1.01 0.89 -4.93 121.20 123.99 3a1q s ILE 13 Ca -0.13 -0.32 -0.05 0.00 0.00 0.00 0.00 60.65 60.15 3a1q s ILE 13 Cb -0.16 -2.77 -0.04 0.00 0.01 0.00 0.00 42.46 39.49 3a1q s ILE 13 CO 0.07 0.46 0.04 0.42 0.00 0.00 0.00 174.94 175.93 3a1q s THR 14 N 0.70 4.65 0.01 2.92 -4.23 -1.26 0.61 115.64 119.04 3a1q s THR 14 Ca -0.01 -0.10 0.03 0.00 -1.18 0.00 0.00 61.69 60.43 3a1q s THR 14 Cb -0.14 -3.04 -0.01 0.00 1.34 0.00 0.00 72.50 70.65 3a1q s THR 14 CO 0.02 0.53 -0.09 -0.76 -0.54 0.00 0.00 174.62 173.78 3a1q s LEU 15 N -0.22 2.10 -0.22 4.79 1.43 -0.58 -5.00 118.68 120.98 3a1q s LEU 15 Ca 0.07 -0.29 -0.17 0.00 -1.03 0.00 0.00 54.13 52.71 3a1q s LEU 15 Cb -0.12 -0.39 -0.03 0.00 0.03 0.00 0.00 46.19 45.67 3a1q s LEU 15 CO 0.02 0.02 0.47 -1.61 0.23 0.00 0.00 176.35 175.47 3a1q s GLU 16 N -0.67 4.14 0.12 1.70 0.41 -1.26 -0.96 118.70 122.18 3a1q s GLU 16 Ca 0.00 0.29 0.02 0.00 -0.41 0.00 0.00 54.97 54.87 3a1q s GLU 16 Cb -0.05 -3.58 -0.01 0.00 -1.78 0.00 0.00 34.13 28.70 3a1q s GLU 16 CO 0.00 -0.17 0.11 1.33 -0.49 0.00 0.00 175.26 176.04 3a1q n VAL 17 N 4.68 0.00 -3.81 2.63 0.24 0.47 -4.93 118.33 117.61 3a1q n VAL 17 Ca -0.06 -0.86 -0.13 0.00 -2.04 0.00 0.00 64.34 61.25 3a1q n VAL 17 Cb 0.50 0.44 -0.14 0.00 -1.47 0.00 0.00 33.84 33.17 3a1q n VAL 17 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3a1q s GLU 18 N -2.47 0.07 0.63 7.34 8.01 -1.26 -0.11 118.70 130.91 3a1q s GLU 18 Ca 0.14 0.17 0.23 0.00 0.01 0.00 0.00 54.97 55.52 3a1q s GLU 18 Cb 0.01 -0.04 1.13 0.00 -4.31 0.00 0.00 34.13 30.92 3a1q s GLU 18 CO 0.10 -0.06 1.62 -1.00 0.01 0.00 0.00 175.26 175.92 3a1q h PRO 19 N 6.45 0.00 -0.00 0.39 0.13 -1.96 0.64 132.00 137.65 3a1q h PRO 19 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 3a1q h PRO 19 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 3a1q h PRO 19 CO 0.46 0.00 -0.19 -1.13 -0.23 0.00 0.00 178.00 176.91 3a1q n SER 20 N -3.13 0.27 -4.77 1.44 3.41 -1.26 -1.61 113.62 107.97 3a1q n SER 20 Ca 0.06 0.01 -0.38 0.00 -0.26 0.00 0.00 58.87 58.31 3a1q n SER 20 Cb 0.81 -0.16 -0.00 0.00 -0.26 0.00 0.00 64.21 64.60 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 -2.88 6.10 0.57 4.04 1.01 0.22 -4.79 116.67 120.95 3a1q s ASP 21 Ca 0.16 2.42 -0.07 0.00 0.71 0.00 0.00 52.55 55.78 3a1q s ASP 21 Cb 0.19 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.50 3a1q s ASP 21 CO 0.57 -0.97 0.90 0.42 0.21 0.00 0.00 175.17 176.30 3a1q s THR 22 N -1.46 4.04 0.26 -1.27 -4.23 -1.26 -1.84 115.64 109.88 3a1q s THR 22 Ca 0.63 0.16 -0.04 0.00 -1.18 0.00 0.00 61.69 61.26 3a1q s THR 22 Cb -0.32 -3.59 0.17 0.00 1.34 0.00 0.00 72.50 70.10 3a1q s THR 22 CO 0.39 -0.63 1.82 0.40 -0.54 0.00 0.00 174.62 176.06 3a1q h ILE 23 N -0.12 1.24 -0.60 2.99 1.08 -1.42 -1.24 117.51 119.44 3a1q h ILE 23 Ca -0.46 -0.78 -0.01 0.00 -0.39 0.00 0.00 64.86 63.22 3a1q h ILE 23 Cb 1.24 0.47 -0.03 0.00 -3.07 0.00 0.00 36.82 35.43 3a1q h ILE 23 CO 0.61 0.31 0.31 1.05 -0.69 0.00 0.00 178.15 179.75 3a1q h GLU 24 N 0.97 0.83 -0.44 2.37 4.11 -1.87 0.20 114.58 120.76 3a1q h GLU 24 Ca 0.22 -0.09 0.01 0.00 0.07 0.00 0.00 59.36 59.57 3a1q h GLU 24 Cb 0.23 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 3a1q h GLU 24 CO -0.01 0.63 0.29 -0.91 0.07 0.00 0.00 179.01 179.07 3a1q h ASN 25 N 0.84 0.49 -0.72 3.06 2.35 -1.63 -0.93 115.58 119.03 3a1q h ASN 25 Ca 0.21 -0.01 -0.02 0.00 -0.55 0.00 0.00 56.30 55.93 3a1q h ASN 25 Cb 0.05 -0.12 -0.04 0.00 0.05 0.00 0.00 38.32 38.26 3a1q h ASN 25 CO -0.03 0.35 0.38 0.58 -1.65 0.00 0.00 177.43 177.07 3a1q h VAL 26 N 0.58 1.22 -0.01 2.81 2.07 -0.27 -1.64 116.25 121.03 3a1q h VAL 26 Ca 0.17 -0.58 -0.07 0.00 0.82 0.00 0.00 66.70 67.03 3a1q h VAL 26 Cb -0.05 0.25 -0.01 0.00 -1.52 0.00 0.00 31.29 29.96 3a1q h VAL 26 CO -0.05 0.26 -0.33 0.11 0.02 0.00 0.00 177.57 177.58 3a1q h LYS 27 N 1.03 0.01 -0.14 1.57 1.57 -0.14 -1.33 116.57 119.14 3a1q h LYS 27 Ca 0.26 -0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.85 3a1q h LYS 27 Cb 0.05 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 3a1q h LYS 27 CO -0.04 0.34 -0.66 0.00 -0.57 0.00 0.00 179.45 178.52 3a1q h ALA 28 N 1.66 0.57 -0.55 3.86 0.00 -0.31 -0.40 119.26 124.08 3a1q h ALA 28 Ca -0.00 -0.57 -0.08 0.00 0.00 0.00 0.00 54.91 54.26 3a1q h ALA 28 Cb 0.59 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 3a1q h ALA 28 CO 0.04 0.72 0.04 0.87 0.00 0.00 0.00 179.25 180.92 3a1q h LYS 29 N 0.41 0.95 -0.46 0.00 1.57 -0.83 0.71 116.57 118.91 3a1q h LYS 29 Ca -0.02 -0.28 -0.10 0.00 -1.87 0.00 0.00 60.65 58.38 3a1q h LYS 29 Cb 1.24 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 33.44 3a1q h LYS 29 CO 0.12 0.94 -0.11 0.82 -0.57 0.00 0.00 179.45 180.65 3a1q h ILE 30 N 0.83 1.26 0.00 1.86 2.04 -1.18 -1.27 117.51 121.05 3a1q h ILE 30 Ca 0.16 -1.21 -0.00 0.00 1.00 0.00 0.00 64.86 64.82 3a1q h ILE 30 Cb 0.48 1.03 -0.00 0.00 -0.74 0.00 0.00 36.82 37.59 3a1q h ILE 30 CO 0.02 0.42 -0.00 -0.61 0.00 0.00 0.00 178.15 177.97 3a1q h GLN 31 N 0.76 -0.00 0.00 2.37 4.15 -0.53 0.62 115.11 122.48 3a1q h GLN 31 Ca 0.12 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.54 3a1q h GLN 31 Cb 0.62 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.31 3a1q h GLN 31 CO 0.04 -0.00 0.00 -3.47 -1.93 0.00 0.00 178.83 173.47 3a1q n ASP 32 N -5.09 0.04 -0.11 -0.69 -0.08 0.19 0.13 116.55 110.94 3a1q n ASP 32 Ca -0.07 0.51 -0.25 0.00 -1.51 0.00 0.00 54.79 53.47 3a1q n ASP 32 Cb 0.03 -0.52 -0.11 0.00 2.34 0.00 0.00 41.12 42.86 3a1q n ASP 32 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 3a1q n LYS 33 N -1.54 0.61 -0.00 -0.67 3.00 -0.50 -4.72 118.16 114.34 3a1q n LYS 33 Ca 0.03 0.33 0.04 0.00 -0.00 0.00 0.00 58.31 58.72 3a1q n LYS 33 Cb 0.17 -1.59 -0.06 0.00 0.00 0.00 0.00 35.03 33.54 3a1q n LYS 33 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 3a1q n GLU 34 N -4.06 1.36 -0.41 1.64 -0.58 0.21 -5.01 120.64 113.78 3a1q n GLU 34 Ca -0.44 -0.06 0.00 0.00 -0.42 0.00 0.00 57.16 56.24 3a1q n GLU 34 Cb 0.86 -1.12 0.00 0.00 -0.57 0.00 0.00 31.44 30.61 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 1.78 0.75 3.69 0.62 0.00 0.35 -5.02 105.19 107.35 3a1q n GLY 35 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.43 4.46 0.19 -0.61 1.01 -1.25 -4.98 121.20 117.59 3a1q s ILE 36 Ca 0.00 1.76 -0.32 0.00 0.00 0.00 0.00 60.65 62.10 3a1q s ILE 36 Cb 0.00 -4.13 -0.11 0.00 0.01 0.00 0.00 42.46 38.22 3a1q s ILE 36 CO 0.00 0.02 1.69 -2.84 0.00 0.00 0.00 174.94 173.80 3a1q s PRO 37 N 2.00 4.15 0.31 2.79 0.02 -1.26 -4.02 135.00 138.98 3a1q s PRO 37 Ca 0.53 2.54 0.07 0.00 0.02 0.00 0.00 61.00 64.16 3a1q s PRO 37 Cb -0.22 -3.14 0.83 0.00 0.02 0.00 0.00 34.50 31.99 3a1q s PRO 37 CO 0.21 -0.72 1.71 -1.35 -0.33 0.00 0.00 177.00 176.52 3a1q h PRO 38 N 6.94 0.47 0.00 5.54 0.11 -1.94 0.61 132.00 143.72 3a1q h PRO 38 Ca -0.43 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3a1q h PRO 38 Cb 1.20 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3a1q h PRO 38 CO 0.95 0.31 0.00 -0.40 -0.21 0.00 0.00 178.00 178.65 3a1q n ASP 39 N -4.97 0.01 0.01 -2.05 5.68 -1.26 -1.74 116.55 112.23 3a1q n ASP 39 Ca 0.25 0.50 0.11 0.00 -0.50 0.00 0.00 54.79 55.15 3a1q n ASP 39 Cb 0.72 -0.50 -0.06 0.00 -1.14 0.00 0.00 41.12 40.13 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 -1.51 0.28 -2.83 0.11 6.02 0.19 -4.75 117.38 114.89 3a1q n GLN 40 Ca 0.03 -0.05 -0.40 0.00 -0.01 0.00 0.00 57.00 56.57 3a1q n GLN 40 Cb 0.15 -1.55 -0.05 0.00 1.02 0.00 0.00 30.24 29.82 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 -3.21 4.64 -0.24 -1.09 -0.21 -0.71 -0.94 119.66 117.91 3a1q s GLN 41 Ca 0.02 1.31 0.01 0.00 0.02 0.00 0.00 55.36 56.73 3a1q s GLN 41 Cb 0.15 -3.35 0.06 0.00 1.00 0.00 0.00 33.01 30.86 3a1q s GLN 41 CO 0.84 0.30 -0.07 1.03 -2.12 0.00 0.00 175.29 175.27 3a1q s ARG 42 N -0.24 1.79 -0.04 2.91 0.52 0.17 -4.93 118.95 119.13 3a1q s ARG 42 Ca 0.43 -1.05 -0.07 0.00 -0.52 0.00 0.00 55.73 54.51 3a1q s ARG 42 Cb -0.23 -2.64 -0.05 0.00 0.52 0.00 0.00 34.95 32.56 3a1q s ARG 42 CO 0.28 -0.58 0.23 -0.51 0.02 0.00 0.00 175.30 174.74 3a1q s LEU 43 N 1.33 4.39 -0.01 2.53 1.43 -1.26 -1.51 118.68 125.59 3a1q s LEU 43 Ca -0.06 0.55 0.02 0.00 -1.03 0.00 0.00 54.13 53.61 3a1q s LEU 43 Cb -0.19 -2.45 -0.00 0.00 0.03 0.00 0.00 46.19 43.58 3a1q s LEU 43 CO -0.06 0.32 -0.06 -0.63 0.23 0.00 0.00 176.35 176.15 3a1q s ILE 44 N -1.19 0.47 -0.07 -0.59 1.01 0.15 -1.03 121.20 119.94 3a1q s ILE 44 Ca 0.23 -0.23 -0.04 0.00 0.00 0.00 0.00 60.65 60.60 3a1q s ILE 44 Cb -0.13 -0.41 0.03 0.00 0.01 0.00 0.00 42.46 41.96 3a1q s ILE 44 CO 0.12 0.14 0.18 0.12 0.00 0.00 0.00 174.94 175.50 3a1q s PHE 45 N 0.00 -0.21 -1.57 3.97 5.36 -0.71 -0.71 117.98 124.11 3a1q s PHE 45 Ca 0.00 0.53 -0.14 0.00 -0.96 0.00 0.00 56.93 56.37 3a1q s PHE 45 Cb -0.04 0.00 0.10 0.00 -0.34 0.00 0.00 43.02 42.74 3a1q s PHE 45 CO -0.00 -0.15 0.85 0.00 -1.46 0.00 0.00 175.22 174.46 3a1q n ALA 46 N 3.73 -1.38 -1.10 11.12 0.00 -1.26 -2.21 120.51 129.41 3a1q n ALA 46 Ca -0.21 0.06 -0.03 0.00 0.00 0.00 0.00 53.44 53.26 3a1q n ALA 46 Cb 0.55 -3.72 -0.01 0.00 0.00 0.00 0.00 19.45 16.26 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 -1.61 0.65 3.04 0.00 0.00 -1.26 -5.03 105.19 100.98 3a1q n GLY 47 Ca 0.00 -0.65 -0.10 0.00 0.00 0.00 0.00 46.02 45.27 3a1q n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3a1q s LYS 48 N -1.90 0.37 0.07 1.61 -2.85 -0.94 -5.13 119.74 110.97 3a1q s LYS 48 Ca 0.00 -0.41 -0.30 0.00 -1.00 0.00 0.00 55.97 54.25 3a1q s LYS 48 Cb 0.00 0.15 -0.06 0.00 -2.06 0.00 0.00 37.83 35.86 3a1q s LYS 48 CO 0.00 -0.08 1.16 -1.14 0.10 0.00 0.00 175.35 175.39 3a1q s GLN 49 N -1.23 4.46 0.04 1.78 0.74 -1.26 -1.73 119.66 122.46 3a1q s GLN 49 Ca -0.13 1.72 -0.26 0.00 0.05 0.00 0.00 55.36 56.74 3a1q s GLN 49 Cb -0.08 -3.35 -0.05 0.00 1.10 0.00 0.00 33.01 30.63 3a1q s GLN 49 CO 0.00 -0.20 0.79 -0.51 -0.55 0.00 0.00 175.29 174.83 3a1q s LEU 50 N 0.90 4.44 0.01 3.68 1.43 -0.20 -4.97 118.68 123.97 3a1q s LEU 50 Ca 0.57 1.47 -0.20 0.00 -1.03 0.00 0.00 54.13 54.94 3a1q s LEU 50 Cb -0.28 -3.28 -0.06 0.00 0.03 0.00 0.00 46.19 42.60 3a1q s LEU 50 CO 0.30 -0.02 0.57 -1.61 0.23 0.00 0.00 176.35 175.82 3a1q s GLU 51 N 0.10 4.27 0.82 1.70 2.02 -1.26 -4.73 118.70 121.61 3a1q s GLU 51 Ca 0.40 0.70 -0.12 0.00 0.02 0.00 0.00 54.97 55.98 3a1q s GLU 51 Cb -0.21 -3.32 0.09 0.00 0.10 0.00 0.00 34.13 30.80 3a1q s GLU 51 CO 0.24 0.44 1.14 -0.51 0.02 0.00 0.00 175.26 176.59 3a1q s ASP 52 N -0.41 3.74 0.00 -0.19 -0.00 -1.26 -2.56 116.67 115.99 3a1q s ASP 52 Ca 0.30 2.12 0.00 0.00 -0.00 0.00 0.00 52.55 54.97 3a1q s ASP 52 Cb -0.18 -2.56 0.00 0.00 -0.00 0.00 0.00 42.92 40.18 3a1q s ASP 52 CO 0.17 -2.55 0.00 0.61 -0.00 0.00 0.00 175.17 173.40 3a1q n GLY 53 N -0.18 3.05 3.89 0.21 0.00 -1.26 -4.95 105.19 105.96 3a1q n GLY 53 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 3a1q n GLY 53 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3a1q s ARG 54 N -0.47 3.34 0.47 1.61 0.52 -1.06 -4.94 118.95 118.42 3a1q s ARG 54 Ca 0.00 -0.48 0.03 0.00 -0.52 0.00 0.00 55.73 54.76 3a1q s ARG 54 Cb 0.00 -2.98 0.01 0.00 0.52 0.00 0.00 34.95 32.50 3a1q s ARG 54 CO 0.00 0.60 0.66 0.95 0.02 0.00 0.00 175.30 177.54 3a1q s THR 55 N -1.49 3.27 0.35 0.02 -4.23 -1.26 -1.24 115.64 111.06 3a1q s THR 55 Ca 0.34 -0.73 0.03 0.00 -1.18 0.00 0.00 61.69 60.15 3a1q s THR 55 Cb -0.13 -3.18 0.21 0.00 1.34 0.00 0.00 72.50 70.75 3a1q s THR 55 CO 0.27 -0.11 1.95 -0.07 -0.54 0.00 0.00 174.62 176.12 3a1q h LEU 56 N 0.38 0.61 -0.75 4.79 3.38 -1.05 -2.08 115.31 120.60 3a1q h LEU 56 Ca -0.43 -0.06 -0.10 0.00 0.09 0.00 0.00 57.88 57.38 3a1q h LEU 56 Cb 1.28 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.85 3a1q h LEU 56 CO 0.52 0.54 -0.14 0.77 0.09 0.00 0.00 178.44 180.22 3a1q h SER 57 N 0.68 0.81 0.00 -0.43 4.64 -1.54 -0.81 113.55 116.90 3a1q h SER 57 Ca 0.17 -0.26 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 3a1q h SER 57 Cb 0.10 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 61.97 3a1q h SER 57 CO -0.02 0.95 0.13 0.44 -0.87 0.00 0.00 176.83 177.46 3a1q h ASP 58 N 0.72 0.00 -0.23 4.97 3.32 -1.65 0.87 116.42 124.43 3a1q h ASP 58 Ca 0.12 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.17 3a1q h ASP 58 Cb 0.64 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.19 3a1q h ASP 58 CO 0.04 0.00 0.00 -1.22 -1.72 0.00 0.00 179.24 176.34 3a1q n TYR 59 N -2.79 0.31 -2.78 4.55 4.01 -0.79 -4.98 117.16 114.68 3a1q n TYR 59 Ca -0.02 -0.45 -0.21 0.00 -0.16 0.00 0.00 57.90 57.05 3a1q n TYR 59 Cb 0.18 -0.03 0.02 0.00 -0.31 0.00 0.00 39.34 39.19 3a1q n TYR 59 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 3a1q n ASN 60 N 0.26 -5.85 -4.58 7.72 4.13 0.30 -4.93 115.26 112.30 3a1q n ASN 60 Ca 0.08 -0.17 -0.43 0.00 1.68 0.00 0.00 54.58 55.74 3a1q n ASN 60 Cb 0.36 -4.79 -0.05 0.00 -1.54 0.00 0.00 39.78 33.76 3a1q n ASN 60 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 3a1q s ILE 61 N -3.09 4.64 0.11 2.41 1.01 -0.38 -5.02 121.20 120.87 3a1q s ILE 61 Ca 0.18 0.91 0.02 0.00 0.00 0.00 0.00 60.65 61.76 3a1q s ILE 61 Cb -0.08 -4.30 0.02 0.00 0.01 0.00 0.00 42.46 38.11 3a1q s ILE 61 CO 0.23 -0.56 0.13 0.00 0.00 0.00 0.00 174.94 174.73 3a1q n GLN 62 N 6.68 1.08 -2.26 2.79 6.02 -1.26 -4.56 117.38 125.87 3a1q n GLN 62 Ca 0.05 -0.61 -0.39 0.00 -0.01 0.00 0.00 57.00 56.03 3a1q n GLN 62 Cb 0.48 -0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.72 3a1q n GLN 62 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.06 174.46 3a1q s LYS 63 N -2.47 4.20 0.00 -1.09 -2.85 -1.26 -2.27 119.74 113.99 3a1q s LYS 63 Ca 0.10 1.95 0.00 0.00 -1.00 0.00 0.00 55.97 57.02 3a1q s LYS 63 Cb -0.01 -2.85 0.00 0.00 -2.06 0.00 0.00 37.83 32.91 3a1q s LYS 63 CO 0.06 -0.23 0.00 0.39 0.10 0.00 0.00 175.35 175.67 3a1q n GLU 64 N 0.41 -0.12 -1.61 1.78 4.71 -0.66 -5.01 120.64 120.14 3a1q n GLU 64 Ca 0.02 0.03 -0.33 0.00 -0.01 0.00 0.00 57.16 56.88 3a1q n GLU 64 Cb 0.45 -3.00 0.06 0.00 -1.01 0.00 0.00 31.44 27.94 3a1q n GLU 64 CO 0.00 0.00 0.00 -1.12 0.09 0.00 0.00 177.13 176.10 3a1q s SER 65 N -2.53 4.90 -0.11 1.62 0.01 -0.96 -4.76 113.70 111.87 3a1q s SER 65 Ca 0.00 1.97 0.01 0.00 1.31 0.00 0.00 55.95 59.24 3a1q s SER 65 Cb 0.00 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.70 3a1q s SER 65 CO 0.00 -1.77 -0.13 -0.89 0.41 0.00 0.00 173.24 170.86 3a1q s THR 66 N -2.48 1.39 0.29 1.44 2.01 -1.26 -0.82 115.64 116.21 3a1q s THR 66 Ca 0.66 -0.56 0.06 0.00 0.31 0.00 0.00 61.69 62.16 3a1q s THR 66 Cb -0.20 -1.30 -0.02 0.00 0.01 0.00 0.00 72.50 70.99 3a1q s THR 66 CO 0.46 0.42 0.37 -0.76 -0.69 0.00 0.00 174.62 174.42 3a1q s LEU 67 N 1.20 4.01 -0.00 4.42 1.02 0.09 -4.78 118.68 124.63 3a1q s LEU 67 Ca -0.03 -0.16 0.08 0.00 0.02 0.00 0.00 54.13 54.05 3a1q s LEU 67 Cb -0.14 -2.66 -0.02 0.00 0.02 0.00 0.00 46.19 43.39 3a1q s LEU 67 CO -0.04 -0.25 -0.26 -1.00 0.02 0.00 0.00 176.35 174.82 3a1q s HIS 68 N -2.13 2.28 -0.10 0.29 3.76 0.11 -0.89 115.29 118.61 3a1q s HIS 68 Ca 0.39 -0.42 0.03 0.00 -0.15 0.00 0.00 55.06 54.90 3a1q s HIS 68 Cb -0.09 -1.44 -0.01 0.00 1.11 0.00 0.00 32.58 32.16 3a1q s HIS 68 CO 0.29 0.01 -0.19 -1.17 -0.85 0.00 0.00 174.74 172.82 3a1q s LEU 69 N -0.77 2.38 0.02 0.89 2.96 0.63 -0.68 118.68 124.10 3a1q s LEU 69 Ca 0.10 -0.44 0.02 0.00 -0.22 0.00 0.00 54.13 53.60 3a1q s LEU 69 Cb -0.10 -1.49 -0.01 0.00 0.50 0.00 0.00 46.19 45.08 3a1q s LEU 69 CO -0.00 0.19 -0.07 0.54 -1.32 0.00 0.00 176.35 175.69 3a1q s VAL 70 N 0.20 0.49 0.01 1.68 0.11 -0.57 -4.18 120.40 118.14 3a1q s VAL 70 Ca -0.12 -0.64 -0.00 0.00 -2.93 0.00 0.00 61.98 58.29 3a1q s VAL 70 Cb -0.16 -0.48 -0.04 0.00 -1.53 0.00 0.00 36.38 34.17 3a1q s VAL 70 CO 0.06 -0.12 0.11 -0.76 -3.33 0.00 0.00 175.10 171.06 3a1q s LEU 71 N -0.82 4.01 -0.17 2.54 1.43 -1.26 -0.66 118.68 123.75 3a1q s LEU 71 Ca -0.04 0.17 -0.01 0.00 -1.03 0.00 0.00 54.13 53.23 3a1q s LEU 71 Cb -0.06 -2.42 0.05 0.00 0.03 0.00 0.00 46.19 43.79 3a1q s LEU 71 CO 0.00 0.25 -0.03 0.00 0.23 0.00 0.00 176.35 176.80 3a1q s ARG 72 N -1.92 1.24 -1.27 1.70 1.70 -0.12 -4.97 118.95 115.31 3a1q s ARG 72 Ca 0.25 -0.49 -0.10 0.00 -0.47 0.00 0.00 55.73 54.93 3a1q s ARG 72 Cb -0.12 -1.99 -0.07 0.00 -0.57 0.00 0.00 34.95 32.20 3a1q s ARG 72 CO 0.17 -0.47 2.48 1.28 -1.08 0.00 0.00 175.30 177.67 3a1q n LEU 73 N 4.91 6.74 0.00 -1.89 4.77 -1.26 -4.44 117.00 125.83 3a1q n LEU 73 Ca -0.11 -3.66 0.00 0.00 -0.03 0.00 0.00 56.01 52.21 3a1q n LEU 73 Cb 0.47 -1.36 0.00 0.00 -2.33 0.00 0.00 43.42 40.21 3a1q n LEU 73 CO 0.15 1.22 0.03 -1.14 -1.33 0.00 0.00 177.39 176.33