#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a44 n TRP 4 N 0.00 0.98 -0.30 -0.32 -0.00 -1.26 -3.41 117.44 113.13 3a44 n TRP 4 Ca 0.00 0.42 -0.02 0.00 -0.00 0.00 0.00 57.50 57.90 3a44 n TRP 4 Cb 0.00 -1.09 0.14 0.00 -0.00 0.00 0.00 31.31 30.36 3a44 n TRP 4 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 3a44 h ALA 5 N -0.53 1.27 0.00 5.87 0.00 -2.01 0.86 119.26 124.72 3a44 h ALA 5 Ca -0.35 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.45 3a44 h ALA 5 Cb 1.29 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 18.74 3a44 h ALA 5 CO -0.21 0.62 0.01 1.25 0.00 0.00 0.00 179.25 180.92 3a44 h LEU 6 N 1.19 0.00 0.00 0.00 5.85 -2.00 1.15 115.31 121.51 3a44 h LEU 6 Ca 0.31 0.00 -0.32 0.00 0.84 0.00 0.00 57.88 58.71 3a44 h LEU 6 Cb -0.02 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 40.95 3a44 h LEU 6 CO -0.05 0.00 -2.22 0.00 -0.34 0.00 0.00 178.44 175.83 3a44 n ALA 7 N -1.80 1.54 0.03 1.25 0.00 0.72 -3.76 120.51 118.49 3a44 n ALA 7 Ca -0.02 -0.92 -0.12 0.00 0.00 0.00 0.00 53.44 52.39 3a44 n ALA 7 Cb 0.05 0.01 -0.07 0.00 0.00 0.00 0.00 19.45 19.44 3a44 n ALA 7 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 3a44 h ASP 8 N 0.00 0.02 -0.44 0.00 1.82 0.20 0.35 116.42 118.37 3a44 h ASP 8 Ca -0.48 -0.03 0.05 0.00 -0.39 0.00 0.00 57.03 56.18 3a44 h ASP 8 Cb 1.74 -0.01 -0.05 0.00 0.68 0.00 0.00 39.33 41.70 3a44 h ASP 8 CO -0.07 0.05 0.18 0.00 -1.61 0.00 0.00 179.24 177.79 3a44 h ALA 9 N 0.98 0.54 -0.13 -0.78 0.00 0.11 0.30 119.26 120.27 3a44 h ALA 9 Ca 0.01 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.99 3a44 h ALA 9 Cb 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 3a44 h ALA 9 CO -0.00 -0.20 -0.07 0.82 0.00 0.00 0.00 179.25 179.81 3a44 h ILE 10 N 0.37 0.79 -0.91 0.00 2.04 -1.51 0.25 117.51 118.53 3a44 h ILE 10 Ca 0.20 0.00 0.05 0.00 1.00 0.00 0.00 64.86 66.11 3a44 h ILE 10 Cb 0.16 0.79 -0.06 0.00 -0.74 0.00 0.00 36.82 36.98 3a44 h ILE 10 CO -0.18 0.00 0.60 0.58 0.00 0.00 0.00 178.15 179.14 3a44 h VAL 11 N -0.06 1.12 0.40 1.67 2.07 0.47 0.14 116.25 122.06 3a44 h VAL 11 Ca 0.07 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.21 3a44 h VAL 11 Cb 0.16 -0.08 -0.01 0.00 -1.52 0.00 0.00 31.29 29.85 3a44 h VAL 11 CO -0.16 0.20 -0.30 -0.09 0.02 0.00 0.00 177.57 177.24 3a44 h ARG 12 N 1.10 -0.67 -0.42 1.57 1.12 0.54 -0.66 114.38 116.96 3a44 h ARG 12 Ca 0.37 0.05 0.09 0.00 -1.11 0.00 0.00 59.98 59.38 3a44 h ARG 12 Cb 0.10 0.15 -0.09 0.00 -0.01 0.00 0.00 29.97 30.12 3a44 h ARG 12 CO -0.13 -0.44 -0.17 1.15 -3.11 0.00 0.00 179.97 177.27 3a44 h THR 13 N -0.69 0.46 0.34 0.20 2.02 -0.18 -1.47 112.91 113.58 3a44 h THR 13 Ca -0.04 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.14 3a44 h THR 13 Cb 0.59 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 67.43 3a44 h THR 13 CO 0.01 0.00 -0.43 0.58 0.37 0.00 0.00 175.52 176.05 3a44 h VAL 14 N -0.08 0.14 0.00 3.16 2.07 -0.32 -3.02 116.25 118.20 3a44 h VAL 14 Ca 0.21 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 67.61 3a44 h VAL 14 Cb 0.40 0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.29 3a44 h VAL 14 CO -0.48 0.00 -0.57 -0.07 0.02 0.00 0.00 177.57 176.47 3a44 h LEU 15 N -0.81 0.00 -2.25 2.57 3.38 -1.00 -2.08 115.31 115.12 3a44 h LEU 15 Ca -0.02 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 3a44 h LEU 15 Cb 0.75 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.49 3a44 h LEU 15 CO -0.12 0.57 -0.05 0.44 0.09 0.00 0.00 178.44 179.37 3a44 h ASP 16 N 0.00 0.00 0.25 -0.43 5.19 -1.27 0.86 116.42 121.02 3a44 h ASP 16 Ca -0.01 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 56.06 3a44 h ASP 16 Cb 1.11 0.00 0.02 0.00 0.18 0.00 0.00 39.33 40.64 3a44 h ASP 16 CO 0.07 0.05 -1.61 0.22 -3.12 0.00 0.00 179.24 174.86 3a44 h TYR 17 N 0.00 0.82 0.00 4.55 5.03 -1.33 -2.59 116.97 123.44 3a44 h TYR 17 Ca -0.00 -0.60 0.00 0.00 2.58 0.00 0.00 58.73 60.71 3a44 h TYR 17 Cb 0.16 -0.03 0.00 0.00 1.55 0.00 0.00 36.73 38.40 3a44 h TYR 17 CO 0.00 1.60 0.00 0.00 -1.32 0.00 0.00 178.16 178.44 3a44 n ALA 18 N -2.78 2.18 -0.03 1.82 0.00 -0.45 -2.04 120.51 119.21 3a44 n ALA 18 Ca -0.20 -0.03 -0.19 0.00 0.00 0.00 0.00 53.44 53.01 3a44 n ALA 18 Cb 1.09 -1.44 -0.13 0.00 0.00 0.00 0.00 19.45 18.96 3a44 n ALA 18 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3a44 h GLN 19 N 0.00 0.15 -0.07 0.00 5.75 0.64 -2.13 115.11 119.45 3a44 h GLN 19 Ca 0.00 -0.25 0.00 0.00 -0.15 0.00 0.00 58.65 58.25 3a44 h GLN 19 Cb 0.59 0.09 0.00 0.00 1.07 0.00 0.00 27.48 29.24 3a44 h GLN 19 CO 0.00 1.12 0.00 2.89 -2.65 0.00 0.00 178.83 180.19 3a44 n ARG 20 N -4.23 1.21 0.00 1.69 1.85 -0.98 -2.81 116.66 113.38 3a44 n ARG 20 Ca -0.20 -0.32 0.00 0.00 -1.00 0.00 0.00 57.85 56.33 3a44 n ARG 20 Cb 0.74 -1.22 0.00 0.00 -1.05 0.00 0.00 32.46 30.92 3a44 n ARG 20 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 3a44 n GLU 21 N -0.38 1.23 -3.96 2.89 -0.58 -0.87 -5.01 120.64 113.97 3a44 n GLU 21 Ca 0.10 -0.36 -0.27 0.00 -0.42 0.00 0.00 57.16 56.22 3a44 n GLU 21 Cb 0.12 -0.86 -0.02 0.00 -0.57 0.00 0.00 31.44 30.11 3a44 n GLU 21 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3a44 n GLY 22 N 0.28 -0.28 3.85 0.62 0.00 -1.08 -4.92 105.19 103.67 3a44 n GLY 22 Ca 0.00 0.18 -0.32 0.00 0.00 0.00 0.00 46.02 45.88 3a44 n GLY 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a44 s ALA 23 N -3.95 3.17 -0.11 4.61 0.00 -0.82 -4.99 121.76 119.67 3a44 s ALA 23 Ca 0.05 0.06 0.16 0.00 0.00 0.00 0.00 51.96 52.23 3a44 s ALA 23 Cb -0.02 -2.97 -0.17 0.00 0.00 0.00 0.00 23.12 19.96 3a44 s ALA 23 CO 0.90 -0.11 0.72 -1.13 0.00 0.00 0.00 175.76 176.14 3a44 n SER 24 N -1.36 0.76 -3.58 0.00 3.41 -1.26 -4.91 113.62 106.68 3a44 n SER 24 Ca 0.05 0.34 -0.02 0.00 -0.26 0.00 0.00 58.87 58.98 3a44 n SER 24 Cb 0.54 0.25 -0.05 0.00 -0.26 0.00 0.00 64.21 64.69 3a44 n SER 24 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 3a44 s ARG 25 N -2.85 0.47 0.37 4.33 3.52 -1.26 -4.78 118.95 118.75 3a44 s ARG 25 Ca -0.04 1.00 -0.27 0.00 -0.13 0.00 0.00 55.73 56.29 3a44 s ARG 25 Cb 0.09 0.39 -0.09 0.00 -1.56 0.00 0.00 34.95 33.78 3a44 s ARG 25 CO 0.82 -0.13 1.24 0.08 -0.81 0.00 0.00 175.30 176.49 3a44 s VAL 26 N 2.10 2.93 0.00 7.11 1.01 0.14 -4.93 120.40 128.76 3a44 s VAL 26 Ca -0.07 0.86 0.00 0.00 0.00 0.00 0.00 61.98 62.77 3a44 s VAL 26 Cb -0.07 -3.51 0.00 0.00 0.00 0.00 0.00 36.38 32.80 3a44 s VAL 26 CO -0.18 0.15 0.00 1.17 0.00 0.00 0.00 175.10 176.24 3a44 n LYS 27 N 0.45 0.00 -4.08 2.72 3.00 -1.26 -4.45 118.16 114.54 3a44 n LYS 27 Ca 0.02 0.00 -0.17 0.00 -0.00 0.00 0.00 58.31 58.16 3a44 n LYS 27 Cb 0.44 -0.19 -0.16 0.00 0.00 0.00 0.00 35.03 35.12 3a44 n LYS 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3a44 s ALA 28 N -4.26 0.46 -0.23 3.14 0.00 -1.26 -2.04 121.76 117.56 3a44 s ALA 28 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 51.96 51.94 3a44 s ALA 28 Cb 0.00 -0.28 0.03 0.00 0.00 0.00 0.00 23.12 22.87 3a44 s ALA 28 CO 0.00 0.01 -0.12 0.08 0.00 0.00 0.00 175.76 175.73 3a44 s VAL 29 N 0.61 2.47 -0.45 0.00 1.01 -1.14 -4.95 120.40 117.95 3a44 s VAL 29 Ca -0.07 -1.11 -0.18 0.00 0.00 0.00 0.00 61.98 60.62 3a44 s VAL 29 Cb -0.10 -2.22 0.04 0.00 0.00 0.00 0.00 36.38 34.09 3a44 s VAL 29 CO -0.01 0.27 0.50 -0.60 0.00 0.00 0.00 175.10 175.27 3a44 s ARG 30 N 1.27 3.11 -0.09 2.72 3.52 -1.26 -3.36 118.95 124.86 3a44 s ARG 30 Ca -0.00 -0.80 -0.09 0.00 -0.13 0.00 0.00 55.73 54.71 3a44 s ARG 30 Cb -0.16 -4.01 -0.04 0.00 -1.56 0.00 0.00 34.95 29.17 3a44 s ARG 30 CO -0.07 -0.98 0.21 0.08 -0.81 0.00 0.00 175.30 173.73 3a44 s VAL 31 N 2.29 5.39 -0.17 7.11 1.01 -0.65 -4.97 120.40 130.42 3a44 s VAL 31 Ca 0.13 0.36 -0.03 0.00 0.00 0.00 0.00 61.98 62.45 3a44 s VAL 31 Cb -0.18 -3.48 -0.02 0.00 0.00 0.00 0.00 36.38 32.70 3a44 s VAL 31 CO 0.13 0.60 -0.05 -0.69 0.00 0.00 0.00 175.10 175.09 3a44 s VAL 32 N -1.00 3.61 -0.08 2.92 1.01 -1.26 0.15 120.40 125.75 3a44 s VAL 32 Ca 0.17 -0.45 0.02 0.00 0.00 0.00 0.00 61.98 61.72 3a44 s VAL 32 Cb -0.13 -2.59 0.01 0.00 0.00 0.00 0.00 36.38 33.68 3a44 s VAL 32 CO 0.06 0.48 -0.12 -0.76 0.00 0.00 0.00 175.10 174.75 3a44 s LEU 33 N 0.68 1.61 0.65 3.92 1.02 -1.07 -4.94 118.68 120.55 3a44 s LEU 33 Ca -0.03 -0.32 -0.16 0.00 0.02 0.00 0.00 54.13 53.63 3a44 s LEU 33 Cb -0.15 -0.88 -0.01 0.00 0.02 0.00 0.00 46.19 45.18 3a44 s LEU 33 CO 0.02 0.02 1.15 -0.83 0.02 0.00 0.00 176.35 176.73 3a44 s GLY 34 N 0.82 2.37 0.07 -3.19 0.00 -1.26 -2.10 107.32 104.03 3a44 s GLY 34 Ca -0.11 0.74 0.12 0.00 0.00 0.00 0.00 44.72 45.47 3a44 s GLY 34 CO 0.02 1.11 1.39 -1.84 0.00 0.00 0.00 173.10 173.78 3a44 n GLU 35 N -2.17 0.04 0.00 2.90 0.28 -1.21 -2.30 120.64 118.17 3a44 n GLU 35 Ca 0.12 0.38 0.14 0.00 -0.16 0.00 0.00 57.16 57.63 3a44 n GLU 35 Cb 0.51 -1.59 0.55 0.00 1.43 0.00 0.00 31.44 32.33 3a44 n GLU 35 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 3a44 n LEU 36 N -1.67 0.40 -4.89 -1.84 4.77 -1.26 -4.88 117.00 107.63 3a44 n LEU 36 Ca 0.02 0.09 -0.29 0.00 -0.03 0.00 0.00 56.01 55.80 3a44 n LEU 36 Cb 0.12 -0.25 -0.01 0.00 -2.33 0.00 0.00 43.42 40.95 3a44 n LEU 36 CO 0.10 0.08 0.49 -1.10 -1.33 0.00 0.00 177.39 175.63 3a44 s GLN 37 N -2.66 3.60 -0.21 3.23 -1.52 -0.97 -5.02 119.66 116.11 3a44 s GLN 37 Ca 0.23 0.35 0.14 0.00 -1.95 0.00 0.00 55.36 54.13 3a44 s GLN 37 Cb 0.19 -2.33 0.45 0.00 -0.22 0.00 0.00 33.01 31.10 3a44 s GLN 37 CO 0.52 -0.23 1.34 -3.47 -0.25 0.00 0.00 175.29 173.20 3a44 n ASP 38 N -2.14 2.68 -4.78 5.90 -0.08 -1.26 -5.03 116.55 111.84 3a44 n ASP 38 Ca 0.02 -3.44 -0.39 0.00 -1.51 0.00 0.00 54.79 49.47 3a44 n ASP 38 Cb 0.55 -0.55 -0.06 0.00 2.34 0.00 0.00 41.12 43.40 3a44 n ASP 38 CO 0.00 0.00 0.00 0.68 0.12 0.00 0.00 177.20 178.00 3a44 s VAL 39 N -3.05 4.76 -0.23 5.18 -7.23 -1.26 -5.02 120.40 113.55 3a44 s VAL 39 Ca 0.40 1.32 -0.29 0.00 -1.81 0.00 0.00 61.98 61.59 3a44 s VAL 39 Cb 0.35 -3.96 -0.01 0.00 0.56 0.00 0.00 36.38 33.32 3a44 s VAL 39 CO 0.02 0.48 1.41 0.00 -0.31 0.00 0.00 175.10 176.70 3a44 s ALA 40 N -0.68 3.41 0.15 1.32 0.00 -1.26 -4.93 121.76 119.78 3a44 s ALA 40 Ca 0.31 0.34 -0.10 0.00 0.00 0.00 0.00 51.96 52.52 3a44 s ALA 40 Cb -0.19 -3.77 -0.01 0.00 0.00 0.00 0.00 23.12 19.15 3a44 s ALA 40 CO 0.19 -1.68 1.50 0.93 0.00 0.00 0.00 175.76 176.70 3a44 h GLU 41 N 9.53 0.92 0.00 0.00 5.08 -2.00 -3.13 114.58 124.97 3a44 h GLU 41 Ca -0.29 -0.47 -0.03 0.00 -1.00 0.00 0.00 59.36 57.57 3a44 h GLU 41 Cb 1.12 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.38 3a44 h GLU 41 CO 1.01 1.12 -0.15 0.38 -1.00 0.00 0.00 179.01 180.37 3a44 h ASP 42 N 0.75 0.00 -0.13 1.42 -0.00 -2.00 -2.30 116.42 114.15 3a44 h ASP 42 Ca 0.07 0.00 -0.22 0.00 -0.00 0.00 0.00 57.03 56.88 3a44 h ASP 42 Cb 0.95 0.00 0.01 0.00 -0.00 0.00 0.00 39.33 40.29 3a44 h ASP 42 CO 0.09 0.15 -0.76 0.40 -0.00 0.00 0.00 179.24 179.11 3a44 h ILE 43 N 0.00 1.29 -0.19 4.15 2.04 -1.95 -2.74 117.51 120.11 3a44 h ILE 43 Ca -0.00 -1.98 0.03 0.00 1.00 0.00 0.00 64.86 63.92 3a44 h ILE 43 Cb 0.32 2.06 -0.03 0.00 -0.74 0.00 0.00 36.82 38.43 3a44 h ILE 43 CO 0.02 0.62 -0.01 0.58 0.00 0.00 0.00 178.15 179.36 3a44 h VAL 44 N 0.46 0.85 -0.01 1.67 2.07 -1.37 -0.66 116.25 119.25 3a44 h VAL 44 Ca -0.06 -0.02 0.02 0.00 0.82 0.00 0.00 66.70 67.47 3a44 h VAL 44 Cb 1.40 0.80 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 3a44 h VAL 44 CO 0.16 0.01 -0.15 0.11 0.02 0.00 0.00 177.57 177.72 3a44 h LYS 45 N 0.04 -0.23 -0.33 1.57 1.57 -1.46 0.56 116.57 118.30 3a44 h LYS 45 Ca 0.09 0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.94 3a44 h LYS 45 Cb 0.12 0.05 -0.05 0.00 0.08 0.00 0.00 32.23 32.43 3a44 h LYS 45 CO -0.16 -0.15 -0.02 0.35 -0.57 0.00 0.00 179.45 178.90 3a44 h PHE 46 N -0.24 -0.05 -0.75 -1.35 3.57 -1.28 0.47 116.94 117.31 3a44 h PHE 46 Ca 0.05 0.03 0.15 0.00 3.53 0.00 0.00 57.97 61.73 3a44 h PHE 46 Cb 0.31 0.07 -0.10 0.00 2.79 0.00 0.00 35.95 39.02 3a44 h PHE 46 CO -0.21 -0.08 0.25 0.00 -2.23 0.00 0.00 178.31 176.05 3a44 h ALA 47 N 1.29 1.02 0.14 2.41 0.00 -0.25 -1.49 119.26 122.39 3a44 h ALA 47 Ca 0.16 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.20 3a44 h ALA 47 Cb 0.22 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.16 3a44 h ALA 47 CO -0.28 -0.27 -0.07 0.52 0.00 0.00 0.00 179.25 179.15 3a44 h MET 48 N 0.37 -0.19 -0.74 0.00 2.86 0.23 -3.07 114.93 114.38 3a44 h MET 48 Ca 0.42 0.01 0.18 0.00 -2.06 0.00 0.00 59.70 58.25 3a44 h MET 48 Cb 0.67 0.04 -0.04 0.00 0.06 0.00 0.00 31.60 32.33 3a44 h MET 48 CO -0.45 0.13 0.51 0.93 1.06 0.00 0.00 176.91 179.09 3a44 h GLU 49 N -0.51 0.23 0.02 1.72 5.08 0.57 0.68 114.58 122.37 3a44 h GLU 49 Ca -0.02 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 3a44 h GLU 49 Cb 0.40 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.60 3a44 h GLU 49 CO 0.03 0.15 -0.01 1.96 -1.00 0.00 0.00 179.01 180.14 3a44 h GLN 50 N 0.24 -0.03 -0.41 2.33 1.08 -1.25 -0.29 115.11 116.79 3a44 h GLN 50 Ca 0.37 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.53 3a44 h GLN 50 Cb 1.09 0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 28.50 3a44 h GLN 50 CO -0.08 0.35 0.09 -0.07 -0.95 0.00 0.00 178.83 178.16 3a44 h LEU 51 N -0.41 0.56 -0.55 1.46 3.38 -1.26 -2.74 115.31 115.75 3a44 h LEU 51 Ca -0.00 -0.09 -0.16 0.00 0.09 0.00 0.00 57.88 57.72 3a44 h LEU 51 Cb 0.39 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 3a44 h LEU 51 CO 0.01 0.58 -0.54 -0.26 0.09 0.00 0.00 178.44 178.32 3a44 h PHE 52 N 0.60 0.65 -1.90 1.13 0.05 -0.80 -3.43 116.94 113.23 3a44 h PHE 52 Ca 0.14 -0.23 -0.65 0.00 3.82 0.00 0.00 57.97 61.05 3a44 h PHE 52 Cb 0.25 -0.12 0.07 0.00 2.00 0.00 0.00 35.95 38.14 3a44 h PHE 52 CO 0.01 0.94 0.42 0.00 -0.18 0.00 0.00 178.31 179.50 3a44 n ALA 53 N -2.51 -0.55 0.00 2.45 0.00 -0.13 -0.24 120.51 119.53 3a44 n ALA 53 Ca -0.03 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.89 3a44 n ALA 53 Cb 0.59 -2.09 0.00 0.00 0.00 0.00 0.00 19.45 17.95 3a44 n ALA 53 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3a44 n GLY 54 N 2.36 3.15 2.78 0.00 0.00 -1.26 -4.99 105.19 107.24 3a44 n GLY 54 Ca 0.16 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 46.01 3a44 n GLY 54 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3a44 n THR 55 N -1.86 0.00 1.80 2.61 -2.24 0.67 -4.95 114.28 110.31 3a44 n THR 55 Ca 0.00 -1.07 0.15 0.00 -2.27 0.00 0.00 64.05 60.85 3a44 n THR 55 Cb 0.00 -1.11 0.76 0.00 -2.10 0.00 0.00 70.33 67.88 3a44 n THR 55 CO 0.00 0.00 0.00 2.30 -0.57 0.00 0.00 175.07 176.80 3a44 n ILE 56 N -2.55 0.01 0.49 2.28 -5.35 -1.26 -3.35 119.36 109.63 3a44 n ILE 56 Ca 0.12 -0.10 0.11 0.00 -0.27 0.00 0.00 62.75 62.62 3a44 n ILE 56 Cb 0.42 -0.12 0.01 0.00 -1.74 0.00 0.00 39.64 38.21 3a44 n ILE 56 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3a44 n ALA 57 N -0.55 3.27 -1.69 -1.28 0.00 -1.26 0.24 120.51 119.24 3a44 n ALA 57 Ca 0.21 -0.39 -0.40 0.00 0.00 0.00 0.00 53.44 52.86 3a44 n ALA 57 Cb 0.20 -0.98 0.02 0.00 0.00 0.00 0.00 19.45 18.69 3a44 n ALA 57 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3a44 n GLU 58 N -2.05 1.77 -0.49 0.00 2.13 -1.21 -1.34 120.64 119.46 3a44 n GLU 58 Ca 0.01 0.64 0.00 0.00 0.66 0.00 0.00 57.16 58.47 3a44 n GLU 58 Cb 0.45 -2.36 0.00 0.00 0.27 0.00 0.00 31.44 29.80 3a44 n GLU 58 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3a44 n GLY 59 N 0.87 0.95 3.65 8.31 0.00 -1.26 -4.95 105.19 112.76 3a44 n GLY 59 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 3a44 n GLY 59 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3a44 s ALA 60 N -3.07 3.51 -0.19 4.61 0.00 -0.45 -4.93 121.76 121.25 3a44 s ALA 60 Ca 0.00 0.87 -0.29 0.00 0.00 0.00 0.00 51.96 52.54 3a44 s ALA 60 Cb 0.00 -3.79 -0.03 0.00 0.00 0.00 0.00 23.12 19.30 3a44 s ALA 60 CO 0.00 -1.57 1.56 -1.21 0.00 0.00 0.00 175.76 174.54 3a44 s GLU 61 N 4.28 3.93 -0.08 0.00 2.02 -0.87 -4.85 118.70 123.14 3a44 s GLU 61 Ca 0.75 1.74 -0.06 0.00 0.02 0.00 0.00 54.97 57.42 3a44 s GLU 61 Cb -0.32 -3.98 -0.04 0.00 0.10 0.00 0.00 34.13 29.88 3a44 s GLU 61 CO 0.30 -1.12 0.17 0.42 0.02 0.00 0.00 175.26 175.05 3a44 s ILE 62 N 4.70 5.47 -0.13 -1.63 1.01 -1.26 -2.89 121.20 126.47 3a44 s ILE 62 Ca 0.69 0.13 -0.04 0.00 0.00 0.00 0.00 60.65 61.43 3a44 s ILE 62 Cb -0.26 -3.45 0.06 0.00 0.01 0.00 0.00 42.46 38.82 3a44 s ILE 62 CO 0.27 0.53 0.24 -0.70 0.00 0.00 0.00 174.94 175.28 3a44 s GLU 63 N -1.30 0.13 0.11 2.79 2.12 -1.21 -5.03 118.70 116.30 3a44 s GLU 63 Ca 0.19 0.65 -0.14 0.00 0.36 0.00 0.00 54.97 56.03 3a44 s GLU 63 Cb -0.12 -0.21 -0.07 0.00 0.26 0.00 0.00 34.13 33.99 3a44 s GLU 63 CO 0.09 -0.33 0.51 -0.06 -0.54 0.00 0.00 175.26 174.93 3a44 s PHE 64 N 2.38 3.65 -0.24 5.30 2.99 -1.26 -1.63 117.98 129.17 3a44 s PHE 64 Ca 0.02 1.04 -0.00 0.00 0.00 0.00 0.00 56.93 57.99 3a44 s PHE 64 Cb -0.12 -2.34 0.07 0.00 0.00 0.00 0.00 43.02 40.62 3a44 s PHE 64 CO -0.08 0.49 0.01 0.08 -0.00 0.00 0.00 175.22 175.72 3a44 s VAL 65 N -1.35 1.14 0.44 -0.44 1.01 0.12 -4.94 120.40 116.38 3a44 s VAL 65 Ca 0.34 -1.12 -0.25 0.00 0.00 0.00 0.00 61.98 60.95 3a44 s VAL 65 Cb -0.16 -1.59 -0.08 0.00 0.00 0.00 0.00 36.38 34.55 3a44 s VAL 65 CO 0.18 -0.28 1.31 -0.70 0.00 0.00 0.00 175.10 175.61 3a44 s GLU 66 N 1.55 3.77 -0.40 2.72 2.12 -1.26 -2.59 118.70 124.61 3a44 s GLU 66 Ca -0.00 2.14 0.01 0.00 0.36 0.00 0.00 54.97 57.48 3a44 s GLU 66 Cb -0.18 -2.61 0.13 0.00 0.26 0.00 0.00 34.13 31.73 3a44 s GLU 66 CO -0.11 -0.65 0.22 -2.00 -0.54 0.00 0.00 175.26 172.18 3a44 s GLU 67 N -2.44 1.00 0.57 4.30 2.12 -0.89 -4.90 118.70 118.45 3a44 s GLU 67 Ca 0.61 -1.71 -0.14 0.00 0.36 0.00 0.00 54.97 54.09 3a44 s GLU 67 Cb -0.38 -1.97 -0.10 0.00 0.26 0.00 0.00 34.13 31.94 3a44 s GLU 67 CO 0.47 -1.16 -0.74 -0.85 -0.54 0.00 0.00 175.26 172.44 3a44 n GLU 68 N 3.82 0.00 -3.33 4.30 0.28 -1.26 -3.35 120.64 121.10 3a44 n GLU 68 Ca 0.09 0.00 -0.38 0.00 -0.16 0.00 0.00 57.16 56.71 3a44 n GLU 68 Cb 0.36 -0.57 -0.06 0.00 1.43 0.00 0.00 31.44 32.60 3a44 n GLU 68 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3a44 s ALA 69 N -1.13 3.54 -0.13 -1.84 0.00 -1.26 -4.62 121.76 116.32 3a44 s ALA 69 Ca 0.21 -0.12 -0.05 0.00 0.00 0.00 0.00 51.96 52.00 3a44 s ALA 69 Cb 0.01 -2.61 0.06 0.00 0.00 0.00 0.00 23.12 20.58 3a44 s ALA 69 CO 0.41 0.19 0.27 0.14 0.00 0.00 0.00 175.76 176.77 3a44 s VAL 70 N -0.12 -0.27 0.28 0.00 -7.23 -1.26 -2.34 120.40 109.46 3a44 s VAL 70 Ca 0.27 0.22 0.12 0.00 -1.81 0.00 0.00 61.98 60.77 3a44 s VAL 70 Cb -0.17 -0.44 -0.05 0.00 0.56 0.00 0.00 36.38 36.28 3a44 s VAL 70 CO 0.13 0.09 -0.17 0.72 -0.31 0.00 0.00 175.10 175.57 3a44 s PHE 71 N 1.96 2.36 0.04 2.82 -0.12 -0.99 -4.97 117.98 119.08 3a44 s PHE 71 Ca -0.03 -0.31 0.09 0.00 -0.05 0.00 0.00 56.93 56.62 3a44 s PHE 71 Cb -0.11 -1.03 -0.03 0.00 -0.63 0.00 0.00 43.02 41.22 3a44 s PHE 71 CO -0.09 0.70 -0.26 0.21 -0.05 0.00 0.00 175.22 175.74 3a44 s LYS 72 N -3.54 1.76 -0.44 1.99 2.20 -1.26 -1.38 119.74 119.07 3a44 s LYS 72 Ca 0.30 -1.07 -0.19 0.00 -0.36 0.00 0.00 55.97 54.65 3a44 s LYS 72 Cb -0.05 -1.91 0.03 0.00 -1.51 0.00 0.00 37.83 34.39 3a44 s LYS 72 CO 0.16 0.50 0.55 0.00 -0.36 0.00 0.00 175.35 176.20 3a44 h ARG 74 N 8.83 0.60 -0.37 0.00 2.47 -1.92 5.82 114.38 129.80 3a44 h ARG 74 Ca -0.26 -0.04 0.01 0.00 -1.26 0.00 0.00 59.98 58.44 3a44 h ARG 74 Cb 1.10 -0.14 -0.02 0.00 -1.65 0.00 0.00 29.97 29.27 3a44 h ARG 74 CO 0.86 0.40 0.25 -0.97 0.56 0.00 0.00 179.97 181.07 3a44 h ASN 75 N 0.62 0.39 0.00 7.04 -1.24 -2.00 -3.29 115.58 117.10 3a44 h ASN 75 Ca 0.25 -0.01 -0.16 0.00 0.71 0.00 0.00 56.30 57.08 3a44 h ASN 75 Cb 0.11 -0.10 -0.03 0.00 0.73 0.00 0.00 38.32 39.03 3a44 h ASN 75 CO -0.14 0.28 -1.62 0.00 -1.29 0.00 0.00 177.43 174.65 3a44 n ASN 77 N -2.74 0.00 -4.59 0.00 4.05 1.88 -4.99 115.26 108.88 3a44 n ASN 77 Ca -0.19 0.00 -0.42 0.00 0.45 0.00 0.00 54.58 54.42 3a44 n ASN 77 Cb 0.72 0.00 -0.03 0.00 1.23 0.00 0.00 39.78 41.70 3a44 n ASN 77 CO 0.00 0.00 0.00 -0.47 -3.05 0.00 0.00 177.26 173.74 3a44 s TYR 78 N -2.51 1.56 0.14 1.20 5.04 -1.25 -4.51 117.35 117.01 3a44 s TYR 78 Ca 0.00 0.70 -0.19 0.00 -2.44 0.00 0.00 57.07 55.14 3a44 s TYR 78 Cb 0.00 -4.02 -0.07 0.00 0.35 0.00 0.00 41.96 38.21 3a44 s TYR 78 CO 0.00 -3.16 0.62 -2.00 -1.34 0.00 0.00 175.55 169.67 3a44 s GLU 79 N 6.20 4.18 0.09 4.97 2.12 -1.26 -2.87 118.70 132.13 3a44 s GLU 79 Ca 0.86 0.74 -0.10 0.00 0.36 0.00 0.00 54.97 56.82 3a44 s GLU 79 Cb -0.24 -3.07 0.01 0.00 0.26 0.00 0.00 34.13 31.09 3a44 s GLU 79 CO 0.32 0.53 0.24 1.67 -0.54 0.00 0.00 175.26 177.48 3a44 s TRP 80 N -1.31 0.06 0.03 5.30 -2.14 -0.48 -5.00 118.94 115.39 3a44 s TRP 80 Ca 0.35 -0.42 0.01 0.00 2.66 0.00 0.00 56.10 58.70 3a44 s TRP 80 Cb -0.18 0.01 -0.04 0.00 -3.10 0.00 0.00 33.47 30.17 3a44 s TRP 80 CO 0.20 -0.56 0.10 0.15 -2.66 0.00 0.00 176.95 174.19 3a44 s LYS 81 N -3.62 3.08 0.59 3.25 1.02 -1.26 -2.34 119.74 120.46 3a44 s LYS 81 Ca 0.03 -0.53 0.29 0.00 0.02 0.00 0.00 55.97 55.78 3a44 s LYS 81 Cb 0.03 -2.86 1.55 0.00 -0.52 0.00 0.00 37.83 36.03 3a44 s LYS 81 CO -0.10 0.62 1.97 1.25 -0.92 0.00 0.00 175.35 178.17 3a44 h LEU 82 N 3.70 0.00 -2.35 3.17 5.85 -1.88 0.49 115.31 124.28 3a44 h LEU 82 Ca -0.48 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.24 3a44 h LEU 82 Cb 1.17 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.20 3a44 h LEU 82 CO 0.66 0.00 0.00 0.11 -0.34 0.00 0.00 178.44 178.87 3a44 h LYS 83 N 0.00 0.00 -0.05 1.25 6.56 -1.94 0.53 116.57 122.92 3a44 h LYS 83 Ca 0.16 0.00 -0.15 0.00 -1.06 0.00 0.00 60.65 59.59 3a44 h LYS 83 Cb 0.91 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.56 3a44 h LYS 83 CO -0.00 0.00 -0.66 0.93 -2.06 0.00 0.00 179.45 177.66 3a44 h GLU 84 N 0.00 0.22 0.00 3.15 5.08 -0.41 -1.65 114.58 120.96 3a44 h GLU 84 Ca 0.00 -0.16 -0.10 0.00 -1.00 0.00 0.00 59.36 58.09 3a44 h GLU 84 Cb 0.09 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 3a44 h GLU 84 CO 0.00 0.80 -0.48 -0.39 -1.00 0.00 0.00 179.01 177.94 3a44 h VAL 85 N 0.15 1.00 0.00 3.13 -1.51 -0.13 -2.66 116.25 116.24 3a44 h VAL 85 Ca -0.01 -1.90 0.00 0.00 -1.23 0.00 0.00 66.70 63.56 3a44 h VAL 85 Cb 1.18 2.14 0.00 0.00 -2.13 0.00 0.00 31.29 32.48 3a44 h VAL 85 CO 0.10 0.47 0.00 0.50 -1.23 0.00 0.00 177.57 177.41 3a44 h LYS 86 N 0.00 0.00 -0.30 5.19 3.64 -0.09 -2.04 116.57 122.98 3a44 h LYS 86 Ca -0.00 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.22 3a44 h LYS 86 Cb 1.10 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.91 3a44 h LYS 86 CO 0.06 0.00 -0.44 -0.44 -2.27 0.00 0.00 179.45 176.36 3a44 h ASP 87 N 0.00 0.83 0.02 4.20 5.19 -1.27 -2.23 116.42 123.16 3a44 h ASP 87 Ca 0.00 -0.40 0.00 0.00 -0.62 0.00 0.00 57.03 56.01 3a44 h ASP 87 Cb 0.13 -0.23 0.00 0.00 0.18 0.00 0.00 39.33 39.41 3a44 h ASP 87 CO 0.00 1.15 0.00 2.29 -3.12 0.00 0.00 179.24 179.56 3a44 n LYS 88 N -4.02 0.05 0.07 3.56 0.00 -0.77 0.12 118.16 117.17 3a44 n LYS 88 Ca -0.03 0.12 -0.09 0.00 -0.00 0.00 0.00 58.31 58.32 3a44 n LYS 88 Cb 0.56 -1.50 -0.12 0.00 -0.00 0.00 0.00 35.03 33.97 3a44 n LYS 88 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.40 177.67 3a44 h PHE 89 N 0.00 0.11 0.00 5.58 -0.00 -1.54 -3.15 116.94 117.94 3a44 h PHE 89 Ca 0.00 -0.08 -0.12 0.00 -0.00 0.00 0.00 57.97 57.77 3a44 h PHE 89 Cb 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 35.95 35.94 3a44 h PHE 89 CO 0.00 1.06 -0.58 -0.44 -0.00 0.00 0.00 178.31 178.35 3a44 h ASP 90 N 0.02 0.00 0.27 -0.68 5.19 0.76 -3.11 116.42 118.86 3a44 h ASP 90 Ca -0.04 0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 56.26 3a44 h ASP 90 Cb 1.81 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 41.31 3a44 h ASP 90 CO 0.15 0.58 -0.46 1.05 -3.12 0.00 0.00 179.24 177.44 3a44 h GLU 91 N 0.00 0.24 -0.41 3.56 4.11 -1.52 -2.80 114.58 117.75 3a44 h GLU 91 Ca -0.01 -0.12 -0.08 0.00 0.07 0.00 0.00 59.36 59.22 3a44 h GLU 91 Cb 1.42 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.66 3a44 h GLU 91 CO 0.08 0.65 -0.05 0.07 0.07 0.00 0.00 179.01 179.83 3a44 h ARG 92 N 0.19 0.76 -6.81 1.06 -0.00 -1.50 -3.52 114.38 104.57 3a44 h ARG 92 Ca 0.01 -0.27 -0.51 0.00 -0.00 0.00 0.00 59.98 59.22 3a44 h ARG 92 Cb 0.89 -0.06 0.02 0.00 -0.00 0.00 0.00 29.97 30.82 3a44 h ARG 92 CO 0.07 0.86 0.49 0.96 -0.00 0.00 0.00 179.97 182.36 3a44 s ILE 93 N -4.90 3.41 0.00 0.08 -5.25 -1.06 -5.14 121.20 108.34 3a44 s ILE 93 Ca -0.13 1.41 0.00 0.00 -0.99 0.00 0.00 60.65 60.95 3a44 s ILE 93 Cb 0.10 -3.90 0.00 0.00 2.95 0.00 0.00 42.46 41.61 3a44 s ILE 93 CO 0.81 0.33 0.00 -1.84 -1.79 0.00 0.00 174.94 172.45 3a44 n GLU 102 N 1.20 0.00 0.32 0.37 0.28 -1.26 -5.06 120.64 116.50 3a44 n GLU 102 Ca -0.01 0.00 -0.18 0.00 -0.16 0.00 0.00 57.16 56.81 3a44 n GLU 102 Cb 0.44 0.00 -0.10 0.00 1.43 0.00 0.00 31.44 33.22 3a44 n GLU 102 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 177.13 176.73 3a44 h VAL 103 N 0.00 0.00 -0.51 3.84 3.04 -2.04 -0.59 116.25 119.99 3a44 h VAL 103 Ca 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.62 3a44 h VAL 103 Cb 0.00 0.00 -0.02 0.00 -2.01 0.00 0.00 31.29 29.26 3a44 h VAL 103 CO 0.00 0.00 0.06 0.58 -1.01 0.00 0.00 177.57 177.20 3a44 h VAL 104 N -1.05 1.25 0.00 1.51 2.07 -2.07 -2.72 116.25 115.24 3a44 h VAL 104 Ca -0.07 -0.98 -0.01 0.00 0.82 0.00 0.00 66.70 66.46 3a44 h VAL 104 Cb 0.89 0.90 -0.00 0.00 -1.52 0.00 0.00 31.29 31.56 3a44 h VAL 104 CO -0.02 0.35 -0.05 1.12 0.02 0.00 0.00 177.57 178.99 3a44 h HIS 105 N 0.73 0.00 0.00 1.57 2.07 -2.00 -0.84 115.15 116.68 3a44 h HIS 105 Ca 0.15 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.67 3a44 h HIS 105 Cb 0.43 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.41 3a44 h HIS 105 CO 0.03 0.05 0.00 0.00 -3.07 0.00 0.00 177.93 174.94 3a44 h ALA 106 N 1.95 1.00 -1.24 6.11 0.00 -0.77 -3.21 119.26 123.10 3a44 h ALA 106 Ca -0.00 0.00 -0.63 0.00 0.00 0.00 0.00 54.91 54.28 3a44 h ALA 106 Cb 0.29 0.00 -0.38 0.00 0.00 0.00 0.00 17.79 17.70 3a44 h ALA 106 CO 0.01 0.00 -0.21 1.19 0.00 0.00 0.00 179.25 180.24 3a44 n PHE 107 N -2.51 3.20 -1.67 0.00 3.72 -0.32 -4.49 117.46 115.39 3a44 n PHE 107 Ca 0.04 -2.78 0.06 0.00 -0.05 0.00 0.00 57.45 54.71 3a44 n PHE 107 Cb 0.39 -0.48 0.10 0.00 -0.94 0.00 0.00 39.48 38.55 3a44 n PHE 107 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 176.76 177.99 3a44 n LEU 108 N -0.56 1.61 -5.01 4.37 4.32 -1.21 -5.02 117.00 115.49 3a44 n LEU 108 Ca 0.45 -2.57 -0.18 0.00 -0.02 0.00 0.00 56.01 53.69 3a44 n LEU 108 Cb 0.61 -0.27 0.03 0.00 -1.62 0.00 0.00 43.42 42.16 3a44 n LEU 108 CO 0.42 0.72 0.22 0.00 -1.22 0.00 0.00 177.39 177.53 3a44 s ALA 109 N -1.75 4.59 0.21 -1.18 0.00 -1.26 -4.96 121.76 117.40 3a44 s ALA 109 Ca 0.26 -1.87 -0.32 0.00 0.00 0.00 0.00 51.96 50.02 3a44 s ALA 109 Cb 0.25 -1.51 -0.14 0.00 0.00 0.00 0.00 23.12 21.72 3a44 s ALA 109 CO -0.03 -0.53 1.42 0.00 0.00 0.00 0.00 175.76 176.62 3a44 h PRO 111 N 4.56 0.00 0.07 0.00 0.13 -1.96 -3.38 132.00 131.42 3a44 h PRO 111 Ca -0.45 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.68 3a44 h PRO 111 Cb 1.28 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.41 3a44 h PRO 111 CO 0.78 0.53 -0.03 -0.22 -0.23 0.00 0.00 178.00 178.83 3a44 h LYS 112 N 0.00 -0.09 0.00 0.86 3.64 -2.06 -3.47 116.57 115.44 3a44 h LYS 112 Ca -0.01 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3a44 h LYS 112 Cb 1.35 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 33.19 3a44 h LYS 112 CO 0.07 -0.06 0.00 0.00 -2.27 0.00 0.00 179.45 177.19 3a44 n GLY 114 N 5.00 -0.43 7.00 0.00 0.00 -1.26 -4.63 105.19 110.87 3a44 n GLY 114 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.82 3a44 n GLY 114 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3a44 n SER 115 N -4.21 0.00 0.00 1.61 3.41 -1.26 -3.05 113.62 110.12 3a44 n SER 115 Ca -0.32 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.29 3a44 n SER 115 Cb 0.67 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.62 3a44 n SER 115 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3a44 n HIS 116 N 14.00 0.00 -3.90 7.33 8.25 -1.26 -4.86 115.22 134.79 3a44 n HIS 116 Ca 0.00 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 57.10 3a44 n HIS 116 Cb 0.00 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 30.99 3a44 n HIS 116 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3a44 s ASP 117 N -2.42 4.99 0.09 0.41 -1.08 -1.26 -4.98 116.67 112.41 3a44 s ASP 117 Ca 0.00 -0.20 -0.11 0.00 -0.52 0.00 0.00 52.55 51.72 3a44 s ASP 117 Cb 0.00 -1.88 0.01 0.00 -1.46 0.00 0.00 42.92 39.59 3a44 s ASP 117 CO 0.00 0.02 0.24 0.72 0.52 0.00 0.00 175.17 176.66 3a44 s PHE 118 N 1.30 0.05 -0.12 -5.34 -0.12 -1.26 -4.96 117.98 107.54 3a44 s PHE 118 Ca 0.04 -0.42 0.01 0.00 -0.05 0.00 0.00 56.93 56.52 3a44 s PHE 118 Cb -0.15 0.02 -0.01 0.00 -0.63 0.00 0.00 43.02 42.25 3a44 s PHE 118 CO 0.02 -0.56 -0.17 -2.00 -0.05 0.00 0.00 175.22 172.46 3a44 s GLU 119 N -3.63 3.24 -0.11 1.99 2.12 -1.26 -5.09 118.70 115.96 3a44 s GLU 119 Ca 0.03 -0.77 -0.30 0.00 0.36 0.00 0.00 54.97 54.30 3a44 s GLU 119 Cb 0.03 -2.50 -0.01 0.00 0.26 0.00 0.00 34.13 31.91 3a44 s GLU 119 CO -0.10 0.18 1.04 0.08 -0.54 0.00 0.00 175.26 175.93 3a44 s VAL 120 N 0.39 4.68 0.00 3.70 1.01 -1.26 -4.95 120.40 123.97 3a44 s VAL 120 Ca -0.14 1.96 0.00 0.00 0.00 0.00 0.00 61.98 63.81 3a44 s VAL 120 Cb -0.17 -4.26 0.00 0.00 0.00 0.00 0.00 36.38 31.95 3a44 s VAL 120 CO 0.06 -0.01 0.00 0.52 0.00 0.00 0.00 175.10 175.67 3a44 n VAL 121 N 4.63 0.00 -2.25 2.92 0.31 -1.26 -5.02 118.33 117.66 3a44 n VAL 121 Ca 0.09 0.00 -0.34 0.00 -0.01 0.00 0.00 64.34 64.09 3a44 n VAL 121 Cb 0.48 -0.72 -0.01 0.00 -0.91 0.00 0.00 33.84 32.68 3a44 n VAL 121 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 3a44 s LYS 122 N 0.00 3.48 0.00 5.55 1.02 -1.26 -4.84 119.74 123.69 3a44 s LYS 122 Ca 0.00 1.33 0.00 0.00 0.02 0.00 0.00 55.97 57.32 3a44 s LYS 122 Cb 0.00 -2.05 0.00 0.00 -0.52 0.00 0.00 37.83 35.26 3a44 s LYS 122 CO 0.00 -0.69 0.00 0.41 -0.92 0.00 0.00 175.35 174.15 3a44 n GLY 123 N -0.52 -0.81 2.86 -3.33 0.00 -1.26 -4.91 105.19 97.23 3a44 n GLY 123 Ca 0.09 -1.69 0.00 0.00 0.00 0.00 0.00 46.02 44.42 3a44 n GLY 123 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3a44 n ARG 124 N -0.89 -1.14 -4.52 1.61 0.00 -1.26 -4.95 116.66 105.51 3a44 n ARG 124 Ca 0.00 0.28 -0.23 0.00 -0.00 0.00 0.00 57.85 57.90 3a44 n ARG 124 Cb 0.00 -4.29 -0.14 0.00 -0.00 0.00 0.00 32.46 28.03 3a44 n ARG 124 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 3a44 s GLY 125 N -2.00 1.01 -0.03 2.89 0.00 -1.26 -5.13 107.32 102.80 3a44 s GLY 125 Ca 0.00 -0.99 0.01 0.00 0.00 0.00 0.00 44.72 43.75 3a44 s GLY 125 CO 0.00 -0.93 -0.04 0.14 0.00 0.00 0.00 173.10 172.27 3a44 s VAL 126 N -0.84 0.45 0.19 1.40 1.01 -1.26 -5.15 120.40 116.21 3a44 s VAL 126 Ca 0.05 -0.11 -0.23 0.00 0.00 0.00 0.00 61.98 61.70 3a44 s VAL 126 Cb -0.09 -0.46 0.05 0.00 0.00 0.00 0.00 36.38 35.89 3a44 s VAL 126 CO 0.02 0.19 0.66 -0.72 0.00 0.00 0.00 175.10 175.25 3a44 s TYR 127 N 0.69 -0.40 -0.70 5.22 -0.85 -1.26 -5.11 117.35 114.94 3a44 s TYR 127 Ca -0.08 0.11 -0.25 0.00 -0.52 0.00 0.00 57.07 56.32 3a44 s TYR 127 Cb -0.12 0.61 0.05 0.00 0.38 0.00 0.00 41.96 42.88 3a44 s TYR 127 CO -0.00 -0.97 1.15 0.08 -1.52 0.00 0.00 175.55 174.29 3a44 s VAL 128 N -3.77 3.98 -0.50 -3.49 1.01 -1.26 -4.88 120.40 111.50 3a44 s VAL 128 Ca 0.05 0.14 0.24 0.00 0.00 0.00 0.00 61.98 62.41 3a44 s VAL 128 Cb -0.03 -4.81 0.30 0.00 0.00 0.00 0.00 36.38 31.84 3a44 s VAL 128 CO -0.06 -1.66 1.60 0.00 0.00 0.00 0.00 175.10 174.98 3a44 h ALA 129 N 9.81 0.95 -1.89 5.51 0.00 -2.05 -3.47 119.26 128.13 3a44 h ALA 129 Ca -0.28 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 3a44 h ALA 129 Cb 1.06 0.00 -0.22 0.00 0.00 0.00 0.00 17.79 18.63 3a44 h ALA 129 CO 1.23 0.00 0.24 0.20 0.00 0.00 0.00 179.25 180.92 3a44 s GLY 130 N -4.06 -0.46 -0.03 0.00 0.00 -1.26 -5.15 107.32 96.36 3a44 s GLY 130 Ca 0.07 1.96 -0.01 0.00 0.00 0.00 0.00 44.72 46.75 3a44 s GLY 130 CO 0.66 1.50 0.07 -0.42 0.00 0.00 0.00 173.10 174.91 3a44 s ILE 131 N -0.19 -0.06 -0.23 0.90 1.01 -1.26 -5.13 121.20 116.25 3a44 s ILE 131 Ca -0.02 0.20 -0.00 0.00 0.00 0.00 0.00 60.65 60.83 3a44 s ILE 131 Cb -0.03 -0.13 0.02 0.00 0.01 0.00 0.00 42.46 42.33 3a44 s ILE 131 CO 0.02 0.08 -0.11 -0.54 0.00 0.00 0.00 174.94 174.39 3a44 s LYS 132 N 1.09 2.86 0.44 2.79 1.02 -1.26 -5.11 119.74 121.57 3a44 s LYS 132 Ca -0.09 -0.94 0.05 0.00 0.02 0.00 0.00 55.97 55.01 3a44 s LYS 132 Cb -0.12 -2.84 -0.06 0.00 -0.52 0.00 0.00 37.83 34.29 3a44 s LYS 132 CO -0.04 -0.34 0.04 0.96 -0.92 0.00 0.00 175.35 175.05 3a44 s ILE 133 N 1.30 1.79 -0.12 2.17 -4.36 -1.26 -5.14 121.20 115.59 3a44 s ILE 133 Ca 0.01 -1.95 0.02 0.00 -0.26 0.00 0.00 60.65 58.47 3a44 s ILE 133 Cb -0.16 -2.74 -0.01 0.00 1.25 0.00 0.00 42.46 40.80 3a44 s ILE 133 CO -0.07 0.00 -0.18 -1.61 0.24 0.00 0.00 174.94 173.32 3a44 s GLU 134 N -3.79 3.21 0.00 0.37 2.02 -1.26 -5.12 118.70 114.14 3a44 s GLU 134 Ca 0.28 -0.78 0.00 0.00 0.02 0.00 0.00 54.97 54.49 3a44 s GLU 134 Cb 0.07 -2.48 -0.00 0.00 0.10 0.00 0.00 34.13 31.81 3a44 s GLU 134 CO 0.14 0.17 -0.01 0.21 0.02 0.00 0.00 175.26 175.79 3a44 s LYS 135 N 0.41 0.13 -0.07 1.61 2.20 -1.26 -5.14 119.74 117.62 3a44 s LYS 135 Ca -0.14 -0.15 0.02 0.00 -0.36 0.00 0.00 55.97 55.34 3a44 s LYS 135 Cb -0.17 -0.05 0.01 0.00 -1.51 0.00 0.00 37.83 36.12 3a44 s LYS 135 CO 0.06 0.01 -0.13 -1.21 -0.36 0.00 0.00 175.35 173.72 3a44 s GLU 136 N -0.32 1.76 0.00 4.03 2.02 -1.26 -5.36 118.70 119.58 3a44 s GLU 136 Ca -0.03 -0.43 0.00 0.00 0.02 0.00 0.00 54.97 54.53 3a44 s GLU 136 Cb -0.02 -1.46 0.00 0.00 0.10 0.00 0.00 34.13 32.75 3a44 s GLU 136 CO -0.00 0.02 0.00 0.41 0.02 0.00 0.00 175.26 175.71